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Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000

Interatomic potential for Oxygen (O), Silicon (Si).
Use this Potential

Title
A single sentence description.
LAMMPS Buckingham potential for SiO2 developed by Carré et al. (2008) v000
Citations

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

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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.

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Description An interionic potential for silica which is derived by fitting the parameters to data generated by Car-Parrinello molecular-dynamics (CPMD) simulations. It reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of α-quartz are well reproduced, showing the transferability of this potential.
Species
The supported atomic species.
O, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Evangelos Voyiatzis
Maintainer Evangelos Voyiatzis
Implementer Evangelos Voyiatzis
Antreas Afantitis
Developer Antoine Carré
Juergen Horbach
Simona Ispas
Walter Kob
Published on KIM 2021
How to Cite

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Carré A, Horbach J, Ispas S, Kob W. New fitting scheme to obtain effective potential from Car-Parrinello molecular-dynamics simulations: Application to silica. Europhysics Letters. 2008 ;82:17001. doi:10.1209/0295-5075/82/17001 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] Voyiatzis E, Afantitis A, Carré A, Horbach J, Ispas S, Kob W. LAMMPS Buckingham potential for SiO2 developed by Carré et al. (2008) v000. OpenKIM; 2021. doi:10.25950/dbac5d53

[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 Award Title: Innovative Nanoinformatics models and tools: towards a Solid, verified and Integrated Approach to Predictive (eco)Toxicology (NanoSolveIT)
Award Number: 814572
Award URI: https://cordis.europa.eu/project/id/814572
Funder: EU H2020

Short KIM ID
The unique KIM identifier code.
SM_886641404623_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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000
DOI 10.25950/dbac5d53
https://doi.org/10.25950/dbac5d53
https://commons.datacite.org/doi.org/10.25950/dbac5d53
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type buckingham
Simulator Potential buck/coul/long
Run Compatibility portable-models

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
N/A vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
N/A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; 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
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; 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
N/A vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
Results Files


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: O

Species: Si





Conjugate gradient relaxation of atomic cluster v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/b47dd4c4

Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.
Test 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)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1304
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 955
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1082
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1082
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1145
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 955
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 827
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 986
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1368
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 986
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1082
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 955
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1145
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 986
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1145
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 764
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1304
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1082
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1432
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 986
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1145
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 955
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1082
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1304
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1432
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 827
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/53ef2ea4

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Test 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)
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f v000 view 13649093
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v000 view 20798380
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_cehi_gh v000 view 26781960


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Test 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)
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v001 view 2728039
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a v001 view 1159670
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP36_1_24a_12a v001 view 8203462
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v001 view 33474270
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 120638
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v001 view 85517093
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF24_227_c_a v001 view 17985120
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v001 view 13201851
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v001 view 1059031
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e v001 view 71708741
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c v001 view 567146
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v001 view 28225732
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v001 view 31878265
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_230_g_d v001 view 4618140
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 92099
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v001 view 91788567
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a v001 view 11909662
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j v001 view 7143245
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d v001 view 21242011
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_223_jk_j v001 view 31697454
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_182_cg_f v001 view 1258027
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f v001 view 75031
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b v001 view 79665
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h v001 view 2179167
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l v001 view 9640678
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i v001 view 7049898
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i v001 view 7272048
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n v001 view 18415874
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_jk2l_n v001 view 8162452
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k v001 view 8230385
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik v001 view 24898527
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_154_c_a v001 view 1505548
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_180_i_d v001 view 911112
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_2f_f v001 view 18967880
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_def_f v001 view 13686389
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v001 view 15696043
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_167_de_e v001 view 177573
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_i v001 view 17742025
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v001 view 26884072
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_d3e_f v001 view 41334723
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_def_f v001 view 40722043
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v001 view 122118684
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v001 view 87851660
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_aef_f v001 view 5521914
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_4c_2c v001 view 4675534
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c v001 view 7623329
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v001 view 9975739
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v001 view 13476895
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j v001 view 16553054
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_5_12c_ab5c v001 view 16928519
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_8_4a10b_6b v001 view 18364866
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_4i6j_2i3j v001 view 30873637
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v001 view 29660890
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e v001 view 1030793
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v001 view 957896
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_7_4a_2a v001 view 969288
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e v001 view 7958155
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e v001 view 20823750
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g v001 view 20915437
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o v001 view 23258285
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh v001 view 25685383
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr v001 view 33983818
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC24_20_abc_c v001 view 29205400
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_63_defg_h v001 view 12161370
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g v001 view 11284735
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_68_cegh_i v001 view 27777236
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b v001 view 37009995
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_63_def3g_2c2g v001 view 30543599
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l v001 view 37713132
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v001 view 136098577
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v001 view 14190127
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v001 view 66048682
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v001 view 35468991
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_24_bcd_2a v001 view 5981960
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_33_2a_a v001 view 906992
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_60_d_c v001 view 89522
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m v001 view 8826656
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_50_eghi_m v001 view 5194646
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_abcd_f v001 view 4919753
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_acde_f v001 view 5026562
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_56_ace_e v001 view 6632618
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd v001 view 7282200
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP48_55_gh3i_2i v001 view 13832261
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a v001 view 18299104
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI12_122_d_a v001 view 1529245
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_98_ce_f v001 view 5641301
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_120_ehi_i v001 view 11669968
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi v001 view 11070535
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_fij_j v001 view 10757679
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_98_2cef_g v001 view 14139921
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ehlm_jl v001 view 43511556
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m v001 view 30742448
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i v001 view 68578526
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP12_92_b_a v001 view 2339365
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_116_eij_j v001 view 7559206
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i v001 view 2492864
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_132_fil_n v001 view 5671240
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_95_bcd_d v001 view 5146685
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_92_3b_ab v001 view 7902351
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab v001 view 8286208
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP3_123_h_a v001 view 693137
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_114_4e_2e v001 view 5834719
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_125_ijlm_n v001 view 11434356
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_f2hi_k v001 view 10733943
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_fik_k v001 view 11865490
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k v001 view 11722343
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 53890
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP96_127_fg2jk2l_jkl v001 view 17484574
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 121028347
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 2239168
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 3301659
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 3043545
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 18642477
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 428692
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 659713
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 15697289
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 view 54921
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 788181
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 20476953
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 25901017
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 view 140910
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 84169434
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 1770499
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 33556960
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 61841
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 47921718


Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c3dca28e

Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.
Test 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)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1368
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1432
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 795
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 795
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1400
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1368
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1368
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 827
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1400
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1177


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Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF12_225_c_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF24_227_c_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_i v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_4c_2c v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI12_122_d_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP12_92_b_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v000 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v000 other view

EquilibriumCrystalStructure__TD_457028483760_001
Test Error Categories Link to Error page
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 OSi in AFLOW crystal prototype A2B_aP54_1_36a_18a 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_hP18_162_fgi_k 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 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_mC18_5_3c_ac 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_mC48_15_ae3f_2f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j 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_4_4a_2a 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_oI24_46_abc_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_tI24_82_2g_g 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_tP48_85_4g_2g 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 Si in AFLOW crystal prototype A_cI82_217_acgh 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 O in AFLOW crystal prototype A_mC16_12_2ij 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 O in AFLOW crystal prototype A_oC12_63_cg 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 O in AFLOW crystal prototype A_oP24_61_3c v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 other view

LammpsExample2__TD_887699523131_002
Test Error Categories Link to Error page
LammpsExample2_diamond_Si: energy-volume curve of diamond Silicon mismatch view

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

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