-
Citation: O.I. Kushnerov, S.I. Ryabtsev, and V.F. Bashev (2025), "Molecular dynamic simulation of multicomponent CoCrFeNiMn high-entropy alloy thin film deposition", Molecular Crystals and Liquid Crystals, 1–11. DOI: 10.1080/15421406.2025.2504044.Abstract: Molecular dynamics simulations were used to study the deposition and growth of a thin film of high-entropy CoCrFeMnNi alloy on an Al(100) substrate. Interatomic interactions were modeled using Morse potentials, which were developed with mixing rules adopted for regular solutions. A total of 50000 atoms with an incident energy of 10 eV were deposited for 100 ns, forming a film with a thickness of 6.1 nm. The resulting film exhibited face-centered cubic, body-centered cubic, hexagonal close-packed, and amorphous phases. Radial distribution function analysis determined the nearest neighbor distances and lattice parameters, which showed good agreement with experimental data.
Notes: Oleksandr Kushnerov states "We propose a Morse potential parameter set to describe all pairwise interactions between alloy components in the compositionally complex quinary fcc CoCrFeNiMn high entropy alloy (with spatially random elemental distributions), as well as between this HEA and an aluminium substrate. Parameters were fitted to the values of the lattice constant and cohesive energy of the constituent elements."
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LAMMPS pair_style morse (2025--Kushnerov-O-I--Co-Cr-Fe-Ni-Mn-Al--LAMMPS--ipr1)See Computed Properties
Notes: These parameters were provided by Oleksandr Kushnerov on May 29, 2025.
File(s):LAMMPS input CoCrFeNiMnAl_morse.txt
Implementation Information
Diatom Energy vs. Interatomic Spacing
Plots of the potential energy vs interatomic spacing, r, are shown below for all diatom sets associated with the interatomic potential. This calculation provides insights into the functional form of the potential's two-body interactions. A system consisting of only two atoms is created, and the potential energy is evaluated for the atoms separated by 0.02 Å <= r <= 6.0> Å in intervals of 0.02 Å. Two plots are shown: one for the "standard" interaction distance range, and one for small values of r. The small r plot is useful for determining whether the potential is suitable for radiation studies.
The calculation method used is available as the iprPy diatom_scan calculation method.
Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.
Notes and Disclaimers:
- These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
- As this calculation only involves two atoms, it neglects any multi-body interactions that may be important in molecules, liquids and crystals.
- NIST disclaimer
Version Information:
- 2019-11-14. Maximum value range on the shortrange plots are now limited to "expected" levels as details are otherwise lost.
- 2019-08-07. Plots added.
Click on plot to load interactive version
Click on plot to load interactive version
Cohesive Energy vs. Interatomic Spacing
Plots of potential energy vs interatomic spacing, r, are shown below for a number of crystal structures. The structures are generated based on the ideal atomic positions and b/a and c/a lattice parameter ratios for a given crystal prototype. The size of the system is then uniformly scaled, and the energy calculated without relaxing the system. To obtain these plots, values of r are evaluated every 0.02 Å up to 6 Å.
The calculation method used is available as the iprPy E_vs_r_scan calculation method.
Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.
Notes and Disclaimers:
- These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
- The minima identified by this calculation do not guarantee that the associated crystal structures will be stable since no relaxation is performed.
- NIST disclaimer
Version Information:
- 2020-12-18. Descriptions, tables and plots updated to reflect that the energy values are the measuredper atom potential energy rather than cohesive energy as some potentials have non-zero isolated atom energies.
- 2019-02-04. Values regenerated with even r spacings of 0.02 Å, and now include values less than 2 Å when possible. Updated calculation method and parameters enhance compatibility with more potential styles.
- 2019-04-26. Results for hcp, double hcp, α-As and L10 prototypes regenerated from different unit cell representations. Only α-As results show noticable (>1e-5 eV) difference due to using a different coordinate for Wykoff site c position.
- 2018-06-13. Values for MEAM potentials corrected. Dynamic versions of the plots moved to separate pages to improve page loading. Cosmetic changes to how data is shown and updates to the documentation.
- 2017-01-11. Replaced png pictures with interactive Bokeh plots. Data regenerated with 200 values of r instead of 300.
- 2016-09-28. Plots for binary structures added. Data and plots for elemental structures regenerated. Data values match the values of the previous version. Data table formatting slightly changed to increase precision and ensure spaces between large values. Composition added to plot title and structure names made longer.
- 2016-04-07. Plots for elemental structures added.
Crystal Structure Predictions
Computed lattice constants and cohesive/potential energies are displayed for a variety of crystal structures. The values displayed here are obtained using the following process.
- Initial crystal structure guesses are taken from:
- The iprPy E_vs_r_scan calculation results (shown above) by identifying all energy minima along the measured curves for a given crystal prototype + composition.
- Structures in the Materials Project and OQMD DFT databases.
- All initial guesses are relaxed using three independent methods using a 10x10x10 supercell:
- "box": The system's lattice constants are adjusted to zero pressure without internal relaxations using the iprPy relax_box calculation with a strainrange of 1e-6.
- "static": The system's lattice and atomic positions are statically relaxed using the iprPy relax_static calculation with a minimization force tolerance of 1e-10 eV/Angstrom.
- "dynamic": The system's lattice and atomic positions are dynamically relaxed for 10000 timesteps of 0.01 ps using the iprPy relax_dynamic calculation with an nph integration plus Langevin thermostat. The final configuration is then used as input in running an iprPy relax_static calculation with a minimization force tolerance of 1e-10 eV/Angstrom.
- The relaxed structures obtained from #2 are then evaluated using the spglib package to identify an ideal crystal unit cell based on the results.
- The space group information of the ideal unit cells is compared to the space group information of the corresponding reference structures to identify which structures transformed upon relaxation. The structures that did not transform to a different structure are listed in the table(s) below. The "method" field indicates the most rigorous relaxation method where the structure did not transform. The space group information is also used to match the DFT reference structures to the used prototype, where possible.
- The cohesive energy, Ecoh, is calculated from the measured potential energy per atom, Epot$, by subtracting the isolated energy averaged across all atoms in the unit cell. The isolated atom energies of each species model is obtained either by evaluating a single atom atomic configuration, or by identifying the first energy plateau from the diatom scan calculations for r > 2 Å.
The calculation methods used are implemented into iprPy as the following calculation styles
Notes and Disclaimers:
- These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
- The presence of any structures in this list does not guarantee that those structures are stable. Also, the lowest energy structure may not be included in this list.
- Multiple values for the same crystal structure but different lattice constants are possible. This is because multiple energy minima are possible for a given structure and interatomic potential. Having multiple energy minima for a structure does not necessarily make the potential "bad" as unwanted configurations may be unstable or correspond to conditions that may not be relevant to the problem of interest (eg. very high strains).
- NIST disclaimer
Version Information:
- 2025-07-02. All "mp-" reference structure calculations were re-relaxed using the updated Materials Project database rather than the original database structures. Also, a bug was fixed that caused the "static" relaxations to occasionally throw unnecessary errors. This was fixed and all affected calculations were reset and performed again.
- 2022-05-27. The "box" method results have all been redone with an updated methodology more suited for non-orthogonal systems.
- 2020-12-18. Cohesive energies have been corrected by making them relative to the energies of the isolated atoms. The previous cohesive energy values are now listed as the potential energies.
- 2019-06-07. Structures with positive or near zero cohesive energies removed from the display tables. All values still present in the raw data files.
- 2019-04-26. Calculations now computed for each implementation. Results for hcp, double hcp, α-As and L10 prototypes regenerated from different unit cell representations.
- 2018-06-14. Methodology completely changed affecting how the information is displayed. Calculations involving MEAM potentials corrected.
- 2016-09-28. Values for simple compounds added. All identified energy minima for each structure are listed. The existing elemental data was regenerated. Most values are consistent with before, but some differences have been noted. Specifically, variations are seen with some values for potentials where the elastic constants don't vary smoothly near the equilibrium state. Additionally, the inclusion of some high-energy structures has changed based on new criteria for identifying when structures have relaxed to another structure.
- 2016-04-07. Values for elemental crystal structures added. Only values for the global energy minimum of each unique structure given.
Download raw data (including filtered results)
Reference structure matches:
A1--Cu--fcc = mp-134, oqmd-8100, oqmd-1214503
A15--beta-W = oqmd-1214948, oqmd-1280406
A2--W--bcc = mp-998860, oqmd-1215126
A3'--alpha-La--double-hcp = mp-1183144, oqmd-1215394
A3--Mg--hcp = oqmd-1215215, oqmd-1215304
A4--C--dc = oqmd-1215483
A5--beta-Sn = oqmd-1215572
A6--In--bct = oqmd-1215661
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| A1--Cu--fcc | dynamic | -3.5936 | -3.5936 | 3.9803 | 3.9803 | 3.9803 | 90.0 | 90.0 | 90.0 |
| A3'--alpha-La--double-hcp | static | -3.5595 | -3.5595 | 2.8121 | 2.8121 | 9.2038 | 90.0 | 90.0 | 120.0 |
| A6--In--bct | static | -3.5403 | -3.5403 | 2.6747 | 2.6747 | 4.0063 | 90.0 | 90.0 | 90.0 |
| A6--In--bct | dynamic | -3.5335 | -3.5335 | 2.7644 | 2.7644 | 4.1879 | 90.0 | 90.0 | 90.0 |
| A2--W--bcc | static | -3.4888 | -3.4888 | 3.15 | 3.15 | 3.15 | 90.0 | 90.0 | 90.0 |
| A2--W--bcc | dynamic | -3.445 | -3.445 | 3.1972 | 3.1972 | 3.1972 | 90.0 | 90.0 | 90.0 |
| A3--Mg--hcp | dynamic | -3.4267 | -3.4267 | 2.862 | 2.862 | 4.6415 | 90.0 | 90.0 | 120.0 |
| A3--Mg--hcp | box | -3.4267 | -3.4267 | 2.8619 | 2.8619 | 4.6415 | 90.0 | 90.0 | 120.0 |
| oqmd-1216017 | dynamic | -3.4145 | -3.4145 | 2.8625 | 2.8625 | 20.9388 | 90.0 | 90.0 | 120.0 |
| oqmd-1216017 | static | -3.4145 | -3.4145 | 2.8625 | 2.8625 | 20.9398 | 90.0 | 90.0 | 120.0 |
| mp-1244953 | dynamic | -3.4137 | -3.4137 | 11.7341 | 12.0978 | 12.1647 | 78.7 | 82.3 | 77.4 |
| A3'--alpha-La--double-hcp | dynamic | -3.4085 | -3.4085 | 2.8628 | 2.8628 | 9.3177 | 90.0 | 90.0 | 120.0 |
| A15--beta-W | dynamic | -3.408 | -3.408 | 5.0802 | 5.0802 | 5.0802 | 90.0 | 90.0 | 90.0 |
| mp-1245129 | dynamic | -3.4064 | -3.4064 | 11.2764 | 12.0103 | 12.28 | 96.0 | 92.4 | 93.9 |
| oqmd-1214770 | dynamic | -3.405 | -3.405 | 9.8435 | 9.8435 | 9.8435 | 90.0 | 90.0 | 90.0 |
| A3'--alpha-La--double-hcp | static | -3.3991 | -3.3991 | 2.645 | 2.645 | 8.6411 | 90.0 | 90.0 | 120.0 |
| A3--Mg--hcp | static | -3.399 | -3.399 | 2.645 | 2.645 | 4.3206 | 90.0 | 90.0 | 120.0 |
| oqmd-1214770 | box | -3.3941 | -3.3941 | 9.8522 | 9.8522 | 9.8522 | 90.0 | 90.0 | 90.0 |
| A1--Cu--fcc | dynamic | -3.3906 | -3.3906 | 4.0496 | 4.0496 | 4.0496 | 90.0 | 90.0 | 90.0 |
| mp-1245307 | dynamic | -3.3706 | -3.3706 | 11.4982 | 11.8841 | 12.1855 | 85.3 | 87.4 | 89.5 |
| oqmd-1214859 | dynamic | -3.3677 | -3.3677 | 6.9334 | 6.9334 | 6.9334 | 90.0 | 90.0 | 90.0 |
| oqmd-1214859 | box | -3.3576 | -3.3576 | 6.9403 | 6.9403 | 6.9403 | 90.0 | 90.0 | 90.0 |
| oqmd-1215037 | box | -3.2885 | -3.2885 | 2.8985 | 4.6803 | 9.9101 | 90.0 | 90.0 | 90.0 |
| mp-1245129 | box | -3.2604 | -3.2604 | 11.5797 | 11.956 | 12.3938 | 94.3 | 92.1 | 96.0 |
| mp-1245129 | static | -3.2566 | -3.2566 | 11.6469 | 12.0291 | 12.3438 | 93.4 | 93.3 | 96.5 |
| mp-1244953 | box | -3.2438 | -3.2438 | 11.8804 | 11.9939 | 12.2206 | 86.0 | 79.8 | 86.3 |
| mp-1244953 | static | -3.2436 | -3.2436 | 11.915 | 12.0004 | 12.2068 | 85.3 | 79.9 | 85.9 |
| mp-1245152 | static | -3.2392 | -3.2392 | 11.7802 | 12.0194 | 12.1535 | 92.1 | 91.9 | 96.1 |
| mp-1245152 | box | -3.2387 | -3.2387 | 11.7727 | 12.0201 | 12.1489 | 91.9 | 91.4 | 96.0 |
| mp-1245307 | box | -3.2091 | -3.2091 | 11.8702 | 12.0605 | 12.074 | 90.6 | 94.0 | 92.0 |
| mp-1245307 | static | -3.2082 | -3.2082 | 11.8732 | 12.0793 | 12.0909 | 90.8 | 94.8 | 92.3 |
| A2--W--bcc | static | -3.1953 | -3.1953 | 2.8906 | 2.8906 | 2.8906 | 90.0 | 90.0 | 90.0 |
| mp-1245067 | static | -3.1706 | -3.1706 | 11.9333 | 12.1039 | 12.1878 | 92.5 | 97.8 | 94.2 |
| mp-1245067 | box | -3.1702 | -3.1702 | 11.9332 | 12.1035 | 12.1904 | 92.4 | 97.9 | 94.2 |
| A15--beta-W | static | -3.166 | -3.166 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| A5--beta-Sn | static | -3.1112 | -3.1112 | 5.0422 | 5.0422 | 2.7171 | 90.0 | 90.0 | 90.0 |
| A5--beta-Sn | static | -3.104 | -3.104 | 4.8017 | 4.8017 | 2.6375 | 90.0 | 90.0 | 90.0 |
| A2--W--bcc | static | -3.089 | -3.089 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| Ah--alpha-Po--sc | static | -2.9783 | -2.9783 | 2.572 | 2.572 | 2.572 | 90.0 | 90.0 | 90.0 |
| Ah--alpha-Po--sc | box | -2.7973 | -2.7973 | 2.6506 | 2.6506 | 2.6506 | 90.0 | 90.0 | 90.0 |
| oqmd-1214681 | box | -2.4958 | -2.4958 | 4.588 | 8.9562 | 4.0792 | 90.0 | 90.0 | 90.0 |
| A7--alpha-As | static | -2.4928 | -2.4928 | 3.527 | 3.527 | 9.7926 | 90.0 | 90.0 | 120.0 |
| oqmd-1214681 | static | -2.4607 | -2.4607 | 4.4688 | 8.2486 | 4.5433 | 90.0 | 90.0 | 90.0 |
| oqmd-1215928 | box | -2.2629 | -2.2629 | 4.5137 | 4.5137 | 4.9322 | 90.0 | 90.0 | 120.0 |
| A1--Cu--fcc | static | -2.2582 | -2.2582 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A3--Mg--hcp | static | -2.2524 | -2.2524 | 2.3808 | 2.3808 | 3.8881 | 90.0 | 90.0 | 120.0 |
| A3'--alpha-La--double-hcp | static | -2.2411 | -2.2411 | 2.3808 | 2.3808 | 7.7762 | 90.0 | 90.0 | 120.0 |
| mp-1239196 | box | -2.1467 | -2.1467 | 3.6512 | 3.6512 | 15.333 | 90.0 | 90.0 | 90.0 |
| mp-1239196 | static | -2.028 | -2.028 | 3.9136 | 3.9136 | 12.6 | 90.0 | 90.0 | 90.0 |
| A4--C--dc | static | -1.6533 | -1.6533 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| A4--C--dc | static | -1.6034 | -1.6034 | 6.0861 | 6.0861 | 6.0861 | 90.0 | 90.0 | 90.0 |
| A4--C--dc | static | -1.2206 | -1.2206 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-16511 | dynamic | -3.2399 | -3.2399 | 7.8425 | 7.8425 | 7.7258 | 90.0 | 90.0 | 120.0 |
| mp-16511 | box | -3.1881 | -3.1881 | 7.8952 | 7.8952 | 7.7792 | 90.0 | 90.0 | 120.0 |
| oqmd-10499 | box | -3.1627 | -3.1627 | 7.9356 | 7.9356 | 7.7571 | 90.0 | 90.0 | 120.0 |
| oqmd-10499 | static | -3.1154 | -3.1154 | 7.5317 | 7.5317 | 7.7881 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-2782 | dynamic | -3.22 | -3.22 | 5.0892 | 5.2587 | 9.1809 | 74.1 | 86.6 | 81.5 |
| mp-2856 | dynamic | -3.2176 | -3.2176 | 5.0912 | 5.2623 | 9.1955 | 73.8 | 86.6 | 81.4 |
| mp-2856 | box | -3.1825 | -3.1825 | 5.1424 | 5.274 | 9.1026 | 75.2 | 88.0 | 81.8 |
| mp-2856 | static | -3.1519 | -3.1519 | 5.0014 | 5.0964 | 8.8008 | 74.7 | 88.0 | 79.9 |
| oqmd-2782 | box | -3.1505 | -3.1505 | 5.2169 | 5.2246 | 9.1041 | 75.9 | 89.8 | 81.8 |
| oqmd-2782 | static | -3.0957 | -3.0957 | 5.012 | 5.0429 | 8.7738 | 74.7 | 89.9 | 79.5 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1214901 | box | -3.5159 | -3.5159 | 5.0039 | 6.6681 | 9.1064 | 87.8 | 74.7 | 82.7 |
| mp-1214901 | static | -3.4951 | -3.4951 | 4.8466 | 6.3432 | 8.7603 | 88.5 | 73.9 | 82.8 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1104165 | dynamic | -3.2713 | -3.2713 | 7.5483 | 7.5483 | 7.5483 | 90.0 | 90.0 | 90.0 |
| oqmd-27878 | box | -3.2359 | -3.2359 | 7.5828 | 7.5828 | 7.5828 | 90.0 | 90.0 | 90.0 |
| mp-1104165 | box | -3.2338 | -3.2338 | 7.5849 | 7.5849 | 7.5849 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-30751 | box | -3.3025 | -3.3025 | 12.9941 | 15.1363 | 8.4647 | 90.0 | 90.0 | 90.0 |
| mp-1198336 | box | -3.2913 | -3.2913 | 8.4978 | 12.9906 | 15.1229 | 90.0 | 90.0 | 90.0 |
| mp-30751 | static | -3.2705 | -3.2705 | 12.3884 | 14.4441 | 8.2024 | 90.0 | 90.0 | 90.0 |
| mp-1198336 | static | -3.265 | -3.265 | 8.1848 | 12.3822 | 14.3185 | 90.0 | 90.0 | 90.0 |
| oqmd-684912 | box | -3.2368 | -3.2368 | 8.4977 | 13.0296 | 15.2767 | 90.0 | 90.0 | 90.0 |
| oqmd-684912 | static | -3.2021 | -3.2021 | 8.1598 | 12.3453 | 14.4559 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1229050 | dynamic | -3.6617 | -3.6617 | 13.7636 | 4.2454 | 13.1679 | 90.0 | 93.3 | 90.0 |
| mp-1229050 | box | -3.2602 | -3.2602 | 13.221 | 4.2706 | 15.8667 | 90.0 | 107.7 | 90.0 |
| mp-1229050 | static | -3.2158 | -3.2158 | 12.1536 | 4.0651 | 15.2045 | 90.0 | 105.9 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1215090 | box | -3.2357 | -3.2357 | 15.8438 | 8.4216 | 13.059 | 90.0 | 107.3 | 90.0 |
| mp-1215090 | static | -3.1827 | -3.1827 | 15.0321 | 8.0571 | 12.3266 | 90.0 | 108.3 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-30526 | dynamic | -3.2568 | -3.2568 | 13.0327 | 13.0327 | 13.0327 | 90.0 | 90.0 | 90.0 |
| mp-30526 | box | -3.2191 | -3.2191 | 13.0746 | 13.0746 | 13.0746 | 90.0 | 90.0 | 90.0 |
| mp-30526 | static | -3.2159 | -3.2159 | 12.9149 | 12.9149 | 12.9149 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.9284 | -2.9284 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.8798 | -2.8798 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | dynamic | -2.8466 | -2.8466 | 6.0029 | 6.0029 | 6.0029 | 90.0 | 90.0 | 90.0 |
| oqmd-1231465 | box | -2.5593 | -2.5593 | 6.5313 | 6.5313 | 2.8095 | 90.0 | 90.0 | 90.0 |
| oqmd-1231465 | static | -2.5163 | -2.5163 | 6.1342 | 6.1342 | 2.7708 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.211 | -2.211 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1238125 | box | -0.7311 | -0.7311 | 12.8885 | 12.8885 | 12.8885 | 90.0 | 90.0 | 90.0 |
| oqmd-1238125 | static | 0.0014 | 0.0014 | 10.2879 | 10.2879 | 10.2879 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-425542 | box | -3.1754 | -3.1754 | 6.3792 | 6.3792 | 12.8523 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | dynamic | -3.7494 | -3.7494 | 6.0688 | 6.0688 | 6.0688 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.7283 | -3.7283 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.7277 | -3.7277 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.8059 | -3.8059 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.7909 | -3.7909 | 6.0594 | 6.0594 | 6.0594 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.7881 | -3.7881 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | dynamic | -3.4585 | -3.4585 | 6.0901 | 6.0901 | 6.0901 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.4447 | -3.4447 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.4215 | -3.4215 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.4213 | -3.4213 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
L2_1--AlCu2Mn--heusler = oqmd-510001
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1228913 | dynamic | -3.74 | -3.74 | 3.0335 | 3.0335 | 6.1366 | 90.0 | 90.0 | 90.0 |
| mp-1228913 | box | -3.7399 | -3.7399 | 3.0324 | 3.0324 | 6.1415 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.7366 | -3.7366 | 6.0914 | 6.0914 | 6.0914 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.7253 | -3.7253 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| mp-1228913 | static | -3.7018 | -3.7018 | 2.8894 | 2.8894 | 5.6989 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.6959 | -3.6959 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.7955 | -2.7955 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | dynamic | -2.7766 | -2.7766 | 6.0583 | 6.0583 | 6.0583 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.7734 | -2.7734 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -1.8997 | -1.8997 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | dynamic | -3.7393 | -3.7393 | 6.0912 | 6.0912 | 6.0912 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.7031 | -3.7031 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.6963 | -3.6963 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | dynamic | -3.4101 | -3.4101 | 6.1227 | 6.1227 | 6.1227 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.3602 | -3.3602 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.314 | -3.314 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | dynamic | -3.6881 | -3.6881 | 6.1216 | 6.1216 | 6.1216 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.6408 | -3.6408 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.5883 | -3.5883 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.888 | -2.888 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.8492 | -2.8492 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | dynamic | -2.8226 | -2.8226 | 6.0334 | 6.0334 | 6.0334 | 90.0 | 90.0 | 90.0 |
| oqmd-1231472 | box | -2.5525 | -2.5525 | 6.587 | 6.587 | 2.7917 | 90.0 | 90.0 | 90.0 |
| oqmd-1231472 | static | -2.5193 | -2.5193 | 6.3 | 6.3 | 2.689 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.1016 | -2.1016 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1239779 | box | -0.7119 | -0.7119 | 13.025 | 13.025 | 13.025 | 90.0 | 90.0 | 90.0 |
| oqmd-1239779 | static | -0.5759 | -0.5759 | 11.5626 | 11.5626 | 11.5626 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-425550 | box | -3.1556 | -3.1556 | 6.3496 | 6.3496 | 13.4473 | 90.0 | 90.0 | 120.0 |
| oqmd-425550 | static | -3.1522 | -3.1522 | 6.0542 | 6.0542 | 12.9974 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | dynamic | -3.448 | -3.448 | 6.1135 | 6.1135 | 6.1135 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.4197 | -3.4197 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.3892 | -3.3892 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | dynamic | -3.7284 | -3.7284 | 6.1134 | 6.1134 | 6.1134 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.7022 | -3.7022 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.6668 | -3.6668 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.5542 | -2.5542 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | dynamic | -2.5221 | -2.5221 | 6.0585 | 6.0585 | 6.0585 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.5201 | -2.5201 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -1.7705 | -1.7705 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | dynamic | -3.4006 | -3.4006 | 6.1463 | 6.1463 | 6.1463 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.3365 | -3.3365 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.2826 | -3.2826 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.2824 | -3.2824 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.7598 | -2.7598 | 6.102 | 6.102 | 6.102 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.7445 | -2.7445 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.7383 | -2.7383 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| oqmd-1231494 | box | -2.4582 | -2.4582 | 6.6976 | 6.6976 | 2.8286 | 90.0 | 90.0 | 90.0 |
| oqmd-1231494 | static | -2.3748 | -2.3748 | 6.1428 | 6.1428 | 2.8508 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -1.8148 | -1.8148 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1239581 | box | -0.7087 | -0.7087 | 13.153 | 13.153 | 13.153 | 90.0 | 90.0 | 90.0 |
| oqmd-1239581 | static | 0.2349 | 0.2349 | 10.2879 | 10.2879 | 10.2879 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1229048 | dynamic | -3.9323 | -3.9323 | 2.5948 | 2.5948 | 19.8466 | 90.0 | 90.0 | 90.0 |
| mp-1229048 | static | -3.7583 | -3.7583 | 2.8894 | 2.8894 | 14.0009 | 90.0 | 90.0 | 90.0 |
| oqmd-425572 | box | -3.0369 | -3.0369 | 6.5551 | 6.5551 | 12.8978 | 90.0 | 90.0 | 120.0 |
| oqmd-425572 | static | -2.9374 | -2.9374 | 6.0372 | 6.0372 | 12.4497 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
D0_3--BiF3 = oqmd-310854
L1_2--AuCu3 = oqmd-349288
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-300312 | dynamic | -3.7354 | -3.7354 | 3.881 | 3.881 | 7.7363 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.7342 | -3.7342 | 3.8768 | 3.8768 | 3.8768 | 90.0 | 90.0 | 90.0 |
| oqmd-324802 | dynamic | -3.6703 | -3.6703 | 5.5038 | 5.5038 | 4.5173 | 90.0 | 90.0 | 120.0 |
| oqmd-324802 | box | -3.6647 | -3.6647 | 5.5131 | 5.5131 | 4.5105 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | dynamic | -3.6365 | -3.6365 | 6.1989 | 6.1989 | 6.1989 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.5724 | -3.5724 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.5521 | -3.5521 | 4.9436 | 4.9436 | 4.9436 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.5156 | -3.5156 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.4947 | -3.4947 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.4861 | -3.4861 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -2.8379 | -2.8379 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_2--AuCu3 | dynamic | -3.6873 | -3.6873 | 3.8966 | 3.8966 | 3.8966 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.5932 | -3.5932 | 6.2288 | 6.2288 | 6.2288 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.5102 | -3.5102 | 4.9676 | 4.9676 | 4.9676 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.4531 | -3.4531 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.4032 | -3.4032 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.3704 | -3.3704 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -2.6551 | -2.6551 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
D0_3--BiF3 = oqmd-308390
L1_2--AuCu3 = oqmd-346698
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-297859 | dynamic | -3.7278 | -3.7278 | 3.8942 | 3.8942 | 7.7711 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.7269 | -3.7269 | 3.8913 | 3.8913 | 3.8913 | 90.0 | 90.0 | 90.0 |
| mp-984873 | dynamic | -3.6619 | -3.6619 | 5.5238 | 5.5238 | 4.5362 | 90.0 | 90.0 | 120.0 |
| mp-984873 | box | -3.6557 | -3.6557 | 5.5328 | 5.5328 | 4.5301 | 90.0 | 90.0 | 120.0 |
| oqmd-322212 | box | -3.6548 | -3.6548 | 5.5336 | 5.5336 | 4.5297 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | dynamic | -3.6278 | -3.6278 | 6.223 | 6.223 | 6.223 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.5428 | -3.5428 | 4.9631 | 4.9631 | 4.9631 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.5399 | -3.5399 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.482 | -3.482 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.4655 | -3.4655 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.4479 | -3.4479 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -2.7765 | -2.7765 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
D0_3--BiF3 = oqmd-309860
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-299318 | static | -3.3944 | -3.3944 | 3.9189 | 3.9189 | 7.8079 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.3931 | -3.3931 | 3.9142 | 3.9142 | 3.9142 | 90.0 | 90.0 | 90.0 |
| oqmd-299318 | dynamic | -3.3403 | -3.3403 | 3.852 | 3.852 | 8.1944 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.3062 | -3.3062 | 6.2569 | 6.2569 | 6.2569 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.2274 | -3.2274 | 4.9899 | 4.9899 | 4.9899 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.1491 | -3.1491 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.1001 | -3.1001 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.066 | -3.066 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -2.3805 | -2.3805 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-27876 | dynamic | -3.1858 | -3.1858 | 6.6949 | 6.6949 | 6.6949 | 90.0 | 90.0 | 90.0 |
| oqmd-27876 | box | -3.173 | -3.173 | 6.704 | 6.704 | 6.704 | 90.0 | 90.0 | 90.0 |
| mp-1180309 | box | -3.173 | -3.173 | 6.7039 | 6.7039 | 6.7039 | 90.0 | 90.0 | 90.0 |
| oqmd-27876 | static | -3.1516 | -3.1516 | 6.4742 | 6.4742 | 6.4742 | 90.0 | 90.0 | 90.0 |
| mp-1180309 | static | -3.1028 | -3.1028 | 6.3667 | 6.3667 | 6.3667 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
D0_3--BiF3 = oqmd-308055
L1_2--AuCu3 = oqmd-344444
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-297529 | dynamic | -3.7015 | -3.7015 | 3.9169 | 3.9169 | 7.8169 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.7003 | -3.7003 | 3.9139 | 3.9139 | 3.9139 | 90.0 | 90.0 | 90.0 |
| oqmd-10517 | dynamic | -3.6732 | -3.6732 | 4.7409 | 9.0934 | 5.5809 | 90.0 | 90.0 | 90.0 |
| mp-622209 | dynamic | -3.6581 | -3.6581 | 4.7204 | 9.0997 | 5.6207 | 90.0 | 90.0 | 90.0 |
| oqmd-319958 | dynamic | -3.6371 | -3.6371 | 5.5534 | 5.5534 | 4.5633 | 90.0 | 90.0 | 120.0 |
| oqmd-319958 | box | -3.6348 | -3.6348 | 5.5575 | 5.5575 | 4.5611 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | dynamic | -3.6048 | -3.6048 | 6.2581 | 6.2581 | 6.2581 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.5212 | -3.5212 | 4.9911 | 4.9911 | 4.9911 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.4304 | -3.4304 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.3849 | -3.3849 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.3377 | -3.3377 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| oqmd-10517 | box | -3.2148 | -3.2148 | 6.7809 | 7.9619 | 5.0107 | 90.0 | 90.0 | 90.0 |
| mp-622209 | box | -3.1949 | -3.1949 | 6.8891 | 7.9098 | 4.9918 | 90.0 | 90.0 | 90.0 |
| oqmd-10517 | static | -3.1526 | -3.1526 | 6.5937 | 7.3702 | 4.8184 | 90.0 | 90.0 | 90.0 |
| mp-622209 | static | -3.1425 | -3.1425 | 6.597 | 7.3594 | 4.7987 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -2.5903 | -2.5903 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-18699 | box | -3.1044 | -3.1044 | 4.3063 | 4.3063 | 5.3778 | 90.0 | 90.0 | 120.0 |
| mp-1057 | box | -3.104 | -3.104 | 4.3075 | 4.3075 | 5.3783 | 90.0 | 90.0 | 120.0 |
| oqmd-18699 | static | -2.9915 | -2.9915 | 4.0569 | 4.0569 | 4.9451 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-16514 | dynamic | -3.9326 | -3.9326 | 7.4611 | 7.7548 | 3.6781 | 90.0 | 90.0 | 90.0 |
| oqmd-10518 | box | -3.7836 | -3.7836 | 6.3745 | 8.2786 | 4.1547 | 90.0 | 90.0 | 90.0 |
| oqmd-10518 | static | -3.7779 | -3.7779 | 6.6953 | 7.5156 | 3.7897 | 90.0 | 90.0 | 90.0 |
| mp-16514 | static | -3.7314 | -3.7314 | 6.6081 | 7.4445 | 3.7524 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1228713 | dynamic | -3.9078 | -3.9078 | 3.6971 | 3.6971 | 17.8895 | 90.0 | 90.0 | 90.0 |
| mp-1228713 | static | -3.905 | -3.905 | 3.6327 | 3.6327 | 17.5999 | 90.0 | 90.0 | 90.0 |
| mp-1228713 | box | -3.8963 | -3.8963 | 3.679 | 3.679 | 18.1816 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-10519 | box | -3.2741 | -3.2741 | 12.2491 | 12.2491 | 12.2491 | 90.0 | 90.0 | 90.0 |
| mp-16515 | box | -3.2708 | -3.2708 | 12.2541 | 12.2541 | 12.2541 | 90.0 | 90.0 | 90.0 |
| mp-16515 | static | -3.1614 | -3.1614 | 11.3789 | 11.3789 | 11.3789 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-196 | dynamic | -3.5189 | -3.5189 | 7.7149 | 7.7149 | 8.3381 | 90.0 | 90.0 | 120.0 |
| oqmd-5772 | box | -3.4116 | -3.4116 | 8.0623 | 8.0623 | 7.8478 | 90.0 | 90.0 | 120.0 |
| oqmd-19163 | box | -3.4058 | -3.4058 | 8.0819 | 8.0819 | 7.8261 | 90.0 | 90.0 | 120.0 |
| mp-196 | box | -3.4043 | -3.4043 | 8.0874 | 8.0874 | 7.8231 | 90.0 | 90.0 | 120.0 |
| oqmd-5772 | static | -3.3186 | -3.3186 | 7.6509 | 7.6509 | 7.5738 | 90.0 | 90.0 | 120.0 |
| mp-196 | static | -3.3118 | -3.3118 | 7.6671 | 7.6671 | 7.5683 | 90.0 | 90.0 | 120.0 |
| oqmd-19163 | static | -3.3086 | -3.3086 | 7.6684 | 7.6684 | 7.5834 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-27782 | static | -3.3699 | -3.3699 | 7.5011 | 6.5197 | 8.8121 | 90.0 | 90.0 | 90.0 |
| oqmd-19338 | static | -3.3696 | -3.3696 | 7.4956 | 6.5188 | 8.8029 | 90.0 | 90.0 | 90.0 |
| oqmd-19338 | box | -3.3605 | -3.3605 | 7.7675 | 6.6636 | 8.8661 | 90.0 | 90.0 | 90.0 |
| oqmd-27782 | box | -3.3598 | -3.3598 | 7.7676 | 6.6617 | 8.8701 | 90.0 | 90.0 | 90.0 |
| mp-570001 | box | -3.359 | -3.359 | 7.7692 | 6.6536 | 8.8825 | 90.0 | 90.0 | 90.0 |
| mp-570001 | static | -3.3502 | -3.3502 | 7.4236 | 6.435 | 8.7352 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-173 | box | -3.2081 | -3.2081 | 7.7963 | 6.5771 | 8.9774 | 90.0 | 90.0 | 90.0 |
| mp-173 | static | -3.2071 | -3.2071 | 7.5681 | 6.4585 | 8.8475 | 90.0 | 90.0 | 90.0 |
| oqmd-10498 | static | -3.2067 | -3.2067 | 7.5784 | 6.4853 | 8.872 | 90.0 | 90.0 | 90.0 |
| oqmd-10498 | box | -3.2057 | -3.2057 | 7.7923 | 6.5766 | 8.985 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-21530 | dynamic | -3.6759 | -3.6759 | 9.1315 | 9.1315 | 9.1315 | 90.0 | 90.0 | 90.0 |
| oqmd-21530 | box | -3.6519 | -3.6519 | 9.1544 | 9.1544 | 9.1544 | 90.0 | 90.0 | 90.0 |
| mp-1193259 | box | -3.6507 | -3.6507 | 9.1561 | 9.1561 | 9.1561 | 90.0 | 90.0 | 90.0 |
| mp-1193259 | static | -3.6126 | -3.6126 | 8.7738 | 8.7738 | 8.7738 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1194040 | dynamic | -3.1674 | -3.1674 | 13.0291 | 13.0291 | 8.0126 | 90.0 | 90.0 | 120.0 |
| mp-1194040 | box | -3.1153 | -3.1153 | 13.1807 | 13.1807 | 7.9638 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-10412 | dynamic | -3.4909 | -3.4909 | 7.074 | 6.856 | 7.0513 | 90.0 | 90.5 | 90.0 |
| oqmd-10412 | static | -3.289 | -3.289 | 6.1975 | 6.2808 | 8.5536 | 90.0 | 95.0 | 90.0 |
| oqmd-10412 | box | -3.2839 | -3.2839 | 6.2913 | 6.5121 | 8.9576 | 90.0 | 97.2 | 90.0 |
| mp-16488 | box | -3.281 | -3.281 | 6.2886 | 6.5234 | 8.9562 | 90.0 | 97.2 | 90.0 |
| mp-16488 | static | -3.2753 | -3.2753 | 6.1429 | 6.2306 | 8.4588 | 90.0 | 95.2 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1228742 | box | -3.1716 | -3.1716 | 8.0191 | 12.731 | 15.9326 | 90.0 | 90.0 | 90.0 |
| mp-1228742 | static | -3.1447 | -3.1447 | 7.5402 | 12.0375 | 15.4313 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1191778 | dynamic | -3.4755 | -3.4755 | 7.0723 | 6.8486 | 7.134 | 90.0 | 90.5 | 90.0 |
| mp-1191778 | box | -3.1805 | -3.1805 | 6.3922 | 6.6063 | 8.9814 | 90.0 | 97.4 | 90.0 |
| mp-1191778 | static | -3.1797 | -3.1797 | 6.1178 | 6.317 | 8.692 | 90.0 | 95.2 | 90.0 |
| oqmd-27783 | static | -3.1757 | -3.1757 | 6.1432 | 6.3593 | 8.6659 | 90.0 | 95.1 | 90.0 |
| oqmd-27783 | box | -3.1729 | -3.1729 | 6.3945 | 6.6264 | 8.9695 | 90.0 | 97.5 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1212295 | dynamic | -3.1767 | -3.1767 | 14.2471 | 13.1004 | 12.9348 | 90.0 | 90.0 | 90.0 |
| mp-1212295 | box | -3.0464 | -3.0464 | 15.2401 | 12.8114 | 12.8748 | 90.0 | 90.0 | 90.0 |
| mp-1212295 | static | -3.0205 | -3.0205 | 14.747 | 12.4097 | 12.4893 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = oqmd-1105041
B2--CsCl = mp-284, oqmd-10411, oqmd-305856, oqmd-1217513
B3--ZnS--cubic-zinc-blende = oqmd-1218299
L1_0--AuCu = oqmd-337398
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_0--AuCu | dynamic | -3.9033 | -3.9033 | 2.6701 | 2.6701 | 3.7653 | 90.0 | 90.0 | 90.0 |
| oqmd-326940 | dynamic | -3.8931 | -3.8931 | 2.6677 | 2.6677 | 13.0287 | 90.0 | 90.0 | 120.0 |
| oqmd-1227979 | static | -3.874 | -3.874 | 4.0659 | 2.7366 | 4.7231 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -3.8659 | -3.8659 | 2.634 | 2.634 | 3.4551 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.8359 | -3.8359 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.8339 | -3.8339 | 2.8906 | 2.8906 | 2.8906 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -3.8315 | -3.8315 | 2.8847 | 2.8847 | 2.8973 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.8298 | -3.8298 | 2.8876 | 2.8876 | 2.8876 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -3.8023 | -3.8023 | 3.0184 | 3.0184 | 3.0184 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -3.1995 | -3.1995 | 4.9541 | 4.9541 | 4.9541 | 90.0 | 90.0 | 90.0 |
| oqmd-1224493 | box | -2.1692 | -2.1692 | 4.3462 | 4.3462 | 5.1955 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | static | -1.8087 | -1.8087 | 4.0928 | 4.0928 | 6.4746 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | static | -1.8087 | -1.8087 | 4.0928 | 4.0928 | 6.4747 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | box | -1.8054 | -1.8054 | 4.0527 | 4.0527 | 6.606 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.7962 | -1.7962 | 5.731 | 5.731 | 5.731 | 90.0 | 90.0 | 90.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.6052 | -1.6052 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.5959 | -1.5959 | 3.6343 | 3.6343 | 5.9373 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.9719 | -2.9719 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.9353 | -2.9353 | 5.7573 | 5.7573 | 5.7573 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.5397 | -2.5397 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1238124 | box | -0.647 | -0.647 | 13.0325 | 13.0325 | 13.0325 | 90.0 | 90.0 | 90.0 |
| oqmd-1238124 | static | -0.5188 | -0.5188 | 11.5626 | 11.5626 | 11.5626 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.0819 | -4.0819 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -4.0818 | -4.0818 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -4.0487 | -4.0487 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9602 | -3.9602 | 5.8867 | 5.8867 | 5.8867 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.1379 | -4.1379 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -4.0891 | -4.0891 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9929 | -3.9929 | 5.8827 | 5.8827 | 5.8827 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.728 | -3.728 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.7279 | -3.7279 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.7053 | -3.7053 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.6269 | -3.6269 | 5.9105 | 5.9105 | 5.9105 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
L2_1--AlCu2Mn--heusler = mp-1214804, oqmd-411811
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.1665 | -4.1665 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| mp-1214822 | static | -4.1129 | -4.1129 | 3.6524 | 3.6524 | 7.2137 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -4.111 | -4.111 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| mp-1214822 | dynamic | -4.0865 | -4.0865 | 3.7742 | 3.7742 | 6.9842 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -4.0134 | -4.0134 | 5.867 | 5.867 | 5.867 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
D0_3--BiF3 = oqmd-314260
L1_2--AuCu3 = mp-1018101, oqmd-345882
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.1641 | -4.1641 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -4.1444 | -4.1444 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| oqmd-303718 | static | -4.1431 | -4.1431 | 3.6569 | 3.6569 | 7.1956 | 90.0 | 90.0 | 90.0 |
| oqmd-321396 | static | -4.1199 | -4.1199 | 5.0515 | 5.0515 | 4.0843 | 90.0 | 90.0 | 120.0 |
| mp-1080667 | static | -4.1137 | -4.1137 | 5.0758 | 5.0758 | 4.0873 | 90.0 | 90.0 | 120.0 |
| oqmd-321396 | dynamic | -4.1115 | -4.1115 | 5.1879 | 5.1879 | 4.2295 | 90.0 | 90.0 | 120.0 |
| mp-1080667 | box | -4.1108 | -4.1108 | 5.1856 | 5.1856 | 4.2321 | 90.0 | 90.0 | 120.0 |
| oqmd-303718 | dynamic | -4.1107 | -4.1107 | 3.6697 | 3.6697 | 7.3175 | 90.0 | 90.0 | 90.0 |
| oqmd-321396 | box | -4.1094 | -4.1094 | 5.1844 | 5.1844 | 4.234 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | static | -4.1093 | -4.1093 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.1093 | -4.1093 | 3.666 | 3.666 | 3.666 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.0382 | -4.0382 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.0171 | -4.0171 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -4.0103 | -4.0103 | 5.857 | 5.857 | 5.857 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.0012 | -4.0012 | 4.6397 | 4.6397 | 4.6397 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.8927 | -3.8927 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1228933 | dynamic | -4.1682 | -4.1682 | 2.5733 | 2.5733 | 31.4328 | 90.0 | 90.0 | 120.0 |
| mp-1228933 | box | -4.1472 | -4.1472 | 2.5738 | 2.5738 | 31.4997 | 90.0 | 90.0 | 120.0 |
| mp-1228933 | static | -4.1456 | -4.1456 | 2.5804 | 2.5804 | 30.0763 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.9829 | -3.9829 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.97 | -3.97 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.8975 | -3.8975 | 5.9198 | 5.9198 | 5.9198 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.1145 | -4.1145 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -4.0738 | -4.0738 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9785 | -3.9785 | 5.9044 | 5.9044 | 5.9044 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.3399 | -3.3399 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.3388 | -3.3388 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.2888 | -3.2888 | 5.9613 | 5.9613 | 5.9613 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-859244 | static | -3.1346 | -3.1346 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| oqmd-859244 | box | -3.0595 | -3.0595 | 5.7673 | 5.7673 | 5.7673 | 90.0 | 90.0 | 90.0 |
| oqmd-959934 | static | -3.0552 | -3.0552 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| oqmd-959934 | box | -2.923 | -2.923 | 5.8368 | 5.8368 | 5.8368 | 90.0 | 90.0 | 90.0 |
| oqmd-941101 | static | -2.8795 | -2.8795 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| oqmd-941101 | box | -2.7776 | -2.7776 | 5.873 | 5.873 | 5.873 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
L2_1--AlCu2Mn--heusler = oqmd-528836
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.0363 | -4.0363 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -4.0069 | -4.0069 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9185 | -3.9185 | 5.9114 | 5.9114 | 5.9114 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1228972 | static | -4.2307 | -4.2307 | 3.6054 | 3.6054 | 7.2209 | 90.0 | 90.0 | 90.0 |
| mp-1228972 | dynamic | -4.2285 | -4.2285 | 3.6252 | 3.6252 | 7.1902 | 90.0 | 90.0 | 90.0 |
| mp-1228972 | box | -4.2238 | -4.2238 | 3.6197 | 3.6197 | 7.2102 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_0--AuCu | dynamic | -3.8001 | -3.8001 | 2.687 | 2.687 | 3.8366 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -3.6992 | -3.6992 | 3.0498 | 3.0498 | 3.0498 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.6648 | -3.6648 | 2.8906 | 2.8906 | 2.8906 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.6192 | -3.6192 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -3.0745 | -3.0745 | 5.0222 | 5.0222 | 5.0222 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.7205 | -1.7205 | 4.0869 | 4.0869 | 6.6734 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.7116 | -1.7116 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | box | -1.6773 | -1.6773 | 4.1566 | 4.1566 | 6.762 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | box | -1.6546 | -1.6546 | 5.8898 | 5.8898 | 5.8898 | 90.0 | 90.0 | 90.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.393 | -1.393 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.3829 | -1.3829 | 3.6343 | 3.6343 | 5.9371 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.8119 | -2.8119 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.8113 | -2.8113 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.7391 | -2.7391 | 5.893 | 5.893 | 5.893 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.9518 | -3.9518 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.9455 | -3.9455 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.8815 | -3.8815 | 5.9453 | 5.9453 | 5.9453 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.5671 | -3.5671 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.5494 | -3.5494 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.5246 | -3.5246 | 5.9737 | 5.9737 | 5.9737 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.9867 | -3.9867 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.9726 | -3.9726 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9031 | -3.9031 | 5.9284 | 5.9284 | 5.9284 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_2--AuCu3 | static | -3.9417 | -3.9417 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.9386 | -3.9386 | 3.7263 | 3.7263 | 3.7263 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.9057 | -3.9057 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.8968 | -3.8968 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.8501 | -3.8501 | 5.9488 | 5.9488 | 5.9488 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.8235 | -3.8235 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.7337 | -3.7337 | 4.7519 | 4.7519 | 4.7519 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.4597 | -3.4597 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.0283 | -4.0283 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -4.0089 | -4.0089 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9291 | -3.9291 | 5.9341 | 5.9341 | 5.9341 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.2793 | -3.2793 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.2604 | -3.2604 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.2479 | -3.2479 | 5.991 | 5.991 | 5.991 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.9555 | -3.9555 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.9555 | -3.9555 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.9472 | -3.9472 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.8737 | -3.8737 | 5.939 | 5.939 | 5.939 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
B1--NaCl--rock-salt = oqmd-1103828
B2--CsCl = mp-2658, oqmd-20929, oqmd-54708, oqmd-110794, oqmd-110795, oqmd-304642
B3--ZnS--cubic-zinc-blende = oqmd-1218306
L1_0--AuCu = oqmd-336184
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_0--AuCu | dynamic | -3.8821 | -3.8821 | 2.6896 | 2.6896 | 3.7974 | 90.0 | 90.0 | 90.0 |
| oqmd-325726 | dynamic | -3.8755 | -3.8755 | 2.6881 | 2.6881 | 13.1426 | 90.0 | 90.0 | 120.0 |
| oqmd-1227986 | static | -3.8464 | -3.8464 | 2.701 | 2.701 | 4.0693 | 90.0 | 90.0 | 120.0 |
| L1_0--AuCu | static | -3.8127 | -3.8127 | 2.6342 | 2.6342 | 3.4545 | 90.0 | 90.0 | 90.0 |
| oqmd-1227986 | dynamic | -3.8062 | -3.8062 | 2.6972 | 2.6972 | 4.4231 | 90.0 | 90.0 | 120.0 |
| B2--CsCl | static | -3.7863 | -3.7863 | 2.8906 | 2.8906 | 2.8906 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -3.7798 | -3.7798 | 3.0412 | 3.0412 | 3.0412 | 90.0 | 90.0 | 90.0 |
| oqmd-1217520 | box | -3.7797 | -3.7797 | 4.3028 | 3.0382 | 4.3033 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.7746 | -3.7746 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| oqmd-1217520 | static | -3.7685 | -3.7685 | 4.0737 | 2.8801 | 4.0743 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -3.7638 | -3.7638 | 2.8508 | 2.8508 | 2.9343 | 90.0 | 90.0 | 90.0 |
| mp-985578 | box | -3.4324 | -3.4324 | 2.6209 | 2.6209 | 4.9535 | 90.0 | 90.0 | 120.0 |
| B1--NaCl--rock-salt | static | -3.1919 | -3.1919 | 4.9843 | 4.9843 | 4.9843 | 90.0 | 90.0 | 90.0 |
| oqmd-1224500 | box | -2.1599 | -2.1599 | 4.3719 | 4.3719 | 5.2314 | 90.0 | 90.0 | 120.0 |
| oqmd-1224500 | static | -2.0913 | -2.0913 | 4.1086 | 4.1086 | 4.7759 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | static | -1.8027 | -1.8027 | 4.09 | 4.09 | 6.5892 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | box | -1.802 | -1.802 | 4.0737 | 4.0737 | 6.6416 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.7928 | -1.7928 | 5.7611 | 5.7611 | 5.7611 | 90.0 | 90.0 | 90.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.5787 | -1.5787 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.5651 | -1.5651 | 3.6343 | 3.6343 | 5.9373 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | static | -1.565 | -1.565 | 3.6343 | 3.6343 | 5.9373 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-985579 | static | -3.8891 | -3.8891 | 4.2574 | 4.2574 | 2.5568 | 90.0 | 90.0 | 120.0 |
| mp-31184 | static | -3.8131 | -3.8131 | 6.735 | 6.735 | 6.735 | 90.0 | 90.0 | 90.0 |
| oqmd-10460 | box | -3.7895 | -3.7895 | 6.9316 | 6.9316 | 6.9316 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.9602 | -2.9602 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.9294 | -2.9294 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.8391 | -2.8391 | 5.8686 | 5.8686 | 5.8686 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.4322 | -2.4322 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.6801 | -3.6801 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.6697 | -3.6697 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.6023 | -3.6023 | 5.9582 | 5.9582 | 5.9582 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.1176 | -4.1176 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -4.1173 | -4.1173 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -4.0768 | -4.0768 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9841 | -3.9841 | 5.9135 | 5.9135 | 5.9135 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
D0_3--BiF3 = mp-2018, oqmd-10461, oqmd-311670
L1_2--AuCu3 = mp-1183162, oqmd-343418
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.0866 | -4.0866 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -4.0858 | -4.0858 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| oqmd-301128 | static | -4.0788 | -4.0788 | 3.7077 | 3.7077 | 6.9845 | 90.0 | 90.0 | 90.0 |
| oqmd-318932 | dynamic | -4.0656 | -4.0656 | 5.2489 | 5.2489 | 4.2824 | 90.0 | 90.0 | 120.0 |
| oqmd-301128 | dynamic | -4.0652 | -4.0652 | 3.7128 | 3.7128 | 7.4106 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.0644 | -4.0644 | 3.7103 | 3.7103 | 3.7103 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -4.0517 | -4.0517 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| oqmd-318932 | box | -4.0501 | -4.0501 | 5.2671 | 5.2671 | 4.2731 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | static | -4.0466 | -4.0466 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.9866 | -3.9866 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| mp-1228919 | static | -3.9746 | -3.9746 | 3.0934 | 4.108 | 7.9289 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.9626 | -3.9626 | 5.9297 | 5.9297 | 5.9297 | 90.0 | 90.0 | 90.0 |
| mp-1228919 | box | -3.9429 | -3.9429 | 2.9846 | 4.1786 | 8.3516 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.9288 | -3.9288 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.8538 | -3.8538 | 4.734 | 4.734 | 4.734 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.7608 | -3.7608 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1228952 | static | -4.021 | -4.021 | 2.9877 | 4.0847 | 19.6654 | 90.0 | 90.0 | 90.0 |
| mp-1228952 | box | -3.9843 | -3.9843 | 2.9653 | 4.1604 | 20.7929 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.3186 | -3.3186 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.3146 | -3.3146 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.2786 | -3.2786 | 5.9873 | 5.9873 | 5.9873 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.0107 | -4.0107 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -4.0106 | -4.0106 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.988 | -3.988 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9062 | -3.9062 | 5.936 | 5.936 | 5.936 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
B2--CsCl = mp-12067, oqmd-658675
L1_0--AuCu = mp-771, oqmd-27877
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_0--AuCu | dynamic | -3.2046 | -3.2046 | 2.7532 | 2.7532 | 3.7507 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -3.1364 | -3.1364 | 3.0727 | 3.0727 | 3.0727 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.0731 | -3.0731 | 2.8906 | 2.8906 | 2.8906 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.028 | -3.028 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | box | -2.6348 | -2.6348 | 5.0467 | 5.0467 | 5.0467 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.4808 | -1.4808 | 4.0869 | 4.0869 | 6.6737 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.4733 | -1.4733 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | box | -1.4427 | -1.4427 | 4.1673 | 4.1673 | 6.7807 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.4228 | -1.4228 | 5.9059 | 5.9059 | 5.9059 | 90.0 | 90.0 | 90.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.2001 | -1.2001 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.1895 | -1.1895 | 3.6343 | 3.6343 | 5.9372 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.211 | -2.211 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.1898 | -2.1898 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.1659 | -2.1659 | 5.9738 | 5.9738 | 5.9738 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.3433 | -3.3433 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.3432 | -3.3432 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.3414 | -3.3414 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.2959 | -3.2959 | 5.9715 | 5.9715 | 5.9715 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
D0_3--BiF3 = mp-973149, oqmd-22372
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-299450 | dynamic | -3.025 | -3.025 | 3.7771 | 3.7771 | 7.5195 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.0235 | -3.0235 | 3.7715 | 3.7715 | 3.7715 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -2.9982 | -2.9982 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| oqmd-299450 | static | -2.9853 | -2.9853 | 3.5577 | 3.5577 | 7.583 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -2.972 | -2.972 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -2.9555 | -2.9555 | 6.0213 | 6.0213 | 6.0213 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -2.9444 | -2.9444 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -2.9163 | -2.9163 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -2.8701 | -2.8701 | 4.8093 | 4.8093 | 4.8093 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -2.5379 | -2.5379 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.6038 | -3.6038 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.601 | -3.601 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.5449 | -3.5449 | 5.9674 | 5.9674 | 5.9674 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
B1--NaCl--rock-salt = oqmd-1103673
B2--CsCl = mp-1487, oqmd-10516, oqmd-94913, oqmd-94919, oqmd-304487
B3--ZnS--cubic-zinc-blende = oqmd-1218328
L1_0--AuCu = oqmd-336029
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-325571 | dynamic | -3.8721 | -3.8721 | 2.6597 | 2.6597 | 13.4566 | 90.0 | 90.0 | 120.0 |
| L1_0--AuCu | static | -3.8399 | -3.8399 | 2.6341 | 2.6341 | 4.0122 | 90.0 | 90.0 | 90.0 |
| mp-1228854 | static | -3.8252 | -3.8252 | 4.6116 | 2.7905 | 4.4111 | 90.0 | 108.0 | 90.0 |
| oqmd-1228008 | dynamic | -3.8089 | -3.8089 | 2.6678 | 2.6678 | 4.5234 | 90.0 | 90.0 | 120.0 |
| L1_0--AuCu | dynamic | -3.7974 | -3.7974 | 2.6041 | 2.6041 | 4.1395 | 90.0 | 90.0 | 90.0 |
| oqmd-1228008 | static | -3.7864 | -3.7864 | 2.7451 | 2.7451 | 4.0646 | 90.0 | 90.0 | 120.0 |
| oqmd-1217542 | dynamic | -3.7615 | -3.7615 | 4.4279 | 2.6219 | 4.8868 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.6786 | -3.6786 | 3.072 | 3.072 | 3.072 | 90.0 | 90.0 | 90.0 |
| oqmd-1217542 | box | -3.6785 | -3.6785 | 4.3452 | 3.0709 | 4.3453 | 90.0 | 90.0 | 90.0 |
| mp-1228868 | static | -3.6198 | -3.6198 | 3.9299 | 3.9559 | 3.15 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.6167 | -3.6167 | 2.8906 | 2.8906 | 2.8906 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -3.5746 | -3.5746 | 2.8861 | 2.8861 | 2.972 | 90.0 | 90.0 | 90.0 |
| oqmd-1217542 | static | -3.5678 | -3.5678 | 4.0981 | 2.8733 | 4.1009 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.5573 | -3.5573 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -3.0432 | -3.0432 | 5.0664 | 5.0664 | 5.0664 | 90.0 | 90.0 | 90.0 |
| oqmd-1224522 | box | -2.0657 | -2.0657 | 4.4537 | 4.4537 | 5.3101 | 90.0 | 90.0 | 120.0 |
| oqmd-1224522 | static | -1.8964 | -1.8964 | 4.119 | 4.119 | 4.767 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | static | -1.6997 | -1.6997 | 4.0869 | 4.0869 | 6.674 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.6906 | -1.6906 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | box | -1.6599 | -1.6599 | 4.2005 | 4.2005 | 6.833 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | box | -1.6365 | -1.6365 | 5.9532 | 5.9532 | 5.9532 | 90.0 | 90.0 | 90.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.3098 | -1.3098 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.2991 | -1.2991 | 3.6343 | 3.6343 | 5.9371 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1025044 | static | -3.7794 | -3.7794 | 3.9843 | 3.9843 | 4.9153 | 90.0 | 90.0 | 120.0 |
| C1--CaF2--fluorite | static | -2.7893 | -2.7893 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.7871 | -2.7871 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.7165 | -2.7165 | 5.9315 | 5.9315 | 5.9315 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.1274 | -2.1274 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1239580 | box | -0.6312 | -0.6312 | 13.3106 | 13.3106 | 13.3106 | 90.0 | 90.0 | 90.0 |
| oqmd-1239580 | static | 0.3499 | 0.3499 | 10.2879 | 10.2879 | 10.2879 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
D0_3--BiF3 = mp-672232, oqmd-27902, oqmd-309416
L1_2--AuCu3 = mp-2593, oqmd-17890, oqmd-343083
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_2--AuCu3 | static | -4.0434 | -4.0434 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -4.0383 | -4.0383 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| oqmd-18711 | static | -4.0379 | -4.0379 | 3.7019 | 3.7019 | 3.5046 | 90.0 | 90.0 | 90.0 |
| oqmd-298875 | static | -4.0372 | -4.0372 | 3.7038 | 3.7038 | 7.001 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -4.0371 | -4.0371 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| oqmd-318597 | dynamic | -4.0323 | -4.0323 | 5.2479 | 5.2479 | 4.2614 | 90.0 | 90.0 | 120.0 |
| mp-1183232 | box | -4.0296 | -4.0296 | 5.2415 | 5.2415 | 4.2706 | 90.0 | 90.0 | 120.0 |
| oqmd-318597 | box | -4.0282 | -4.0282 | 5.2405 | 5.2405 | 4.2728 | 90.0 | 90.0 | 120.0 |
| oqmd-298875 | dynamic | -4.0231 | -4.0231 | 3.7062 | 3.7062 | 7.4082 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.0224 | -4.0224 | 3.705 | 3.705 | 3.705 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -4.0083 | -4.0083 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.9453 | -3.9453 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.9231 | -3.9231 | 5.9213 | 5.9213 | 5.9213 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.8853 | -3.8853 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.8167 | -3.8167 | 4.7278 | 4.7278 | 4.7278 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.695 | -3.695 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
A1--Cu--fcc = mp-102, oqmd-592136, oqmd-594128, oqmd-1214517
A15--beta-W = oqmd-1214962, oqmd-1280314
A2--W--bcc = oqmd-1215140, oqmd-1215853
A3'--alpha-La--double-hcp = mp-1183710, oqmd-1215408
A3--Mg--hcp = mp-54, oqmd-592630, oqmd-637416, oqmd-1215318
A4--C--dc = oqmd-1215497
A5--beta-Sn = oqmd-1215586
A6--In--bct = oqmd-1215675
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| A2--W--bcc | dynamic | -4.4447 | -4.4447 | 2.8017 | 2.8017 | 2.8017 | 90.0 | 90.0 | 90.0 |
| A3'--alpha-La--double-hcp | static | -4.4108 | -4.4108 | 2.5096 | 2.5096 | 8.1649 | 90.0 | 90.0 | 120.0 |
| oqmd-1216031 | static | -4.4106 | -4.4106 | 2.5095 | 2.5095 | 18.3721 | 90.0 | 90.0 | 120.0 |
| A3--Mg--hcp | static | -4.4103 | -4.4103 | 2.5094 | 2.5094 | 4.0832 | 90.0 | 90.0 | 120.0 |
| oqmd-1215229 | box | -4.4101 | -4.4101 | 2.5025 | 4.3584 | 4.0834 | 90.0 | 90.0 | 90.0 |
| A3--Mg--hcp | static | -4.4075 | -4.4075 | 2.4501 | 2.4501 | 3.9563 | 90.0 | 90.0 | 120.0 |
| oqmd-1215229 | static | -4.4055 | -4.4055 | 2.4325 | 4.3805 | 4.0027 | 90.0 | 90.0 | 90.0 |
| A1--Cu--fcc | dynamic | -4.3993 | -4.3993 | 3.5477 | 3.5477 | 3.5477 | 90.0 | 90.0 | 90.0 |
| A3'--alpha-La--double-hcp | dynamic | -4.3905 | -4.3905 | 2.5073 | 2.5073 | 8.2167 | 90.0 | 90.0 | 120.0 |
| oqmd-1216031 | dynamic | -4.3904 | -4.3904 | 2.5073 | 2.5073 | 18.4887 | 90.0 | 90.0 | 120.0 |
| A3--Mg--hcp | dynamic | -4.3901 | -4.3901 | 2.5072 | 2.5072 | 4.1091 | 90.0 | 90.0 | 120.0 |
| A1--Cu--fcc | static | -4.3812 | -4.3812 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A3--Mg--hcp | static | -4.3664 | -4.3664 | 2.3808 | 2.3808 | 3.8881 | 90.0 | 90.0 | 120.0 |
| A3'--alpha-La--double-hcp | static | -4.362 | -4.362 | 2.3808 | 2.3808 | 7.7763 | 90.0 | 90.0 | 120.0 |
| A6--In--bct | static | -4.3566 | -4.3566 | 2.3708 | 2.3708 | 3.5534 | 90.0 | 90.0 | 90.0 |
| A15--beta-W | static | -4.3178 | -4.3178 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| oqmd-1214873 | static | -4.2816 | -4.2816 | 6.039 | 6.039 | 6.039 | 90.0 | 90.0 | 90.0 |
| A15--beta-W | dynamic | -4.2799 | -4.2799 | 4.4885 | 4.4885 | 4.4885 | 90.0 | 90.0 | 90.0 |
| oqmd-594127 | static | -4.2771 | -4.2771 | 7.7998 | 7.7998 | 9.5141 | 90.0 | 90.0 | 120.0 |
| oqmd-1214784 | static | -4.2769 | -4.2769 | 8.5705 | 8.5705 | 8.5705 | 90.0 | 90.0 | 90.0 |
| oqmd-1214784 | dynamic | -4.2741 | -4.2741 | 8.7026 | 8.7026 | 8.7026 | 90.0 | 90.0 | 90.0 |
| oqmd-1214784 | box | -4.2725 | -4.2725 | 8.701 | 8.701 | 8.701 | 90.0 | 90.0 | 90.0 |
| oqmd-1214873 | dynamic | -4.2709 | -4.2709 | 6.1105 | 6.1105 | 6.1105 | 90.0 | 90.0 | 90.0 |
| oqmd-1214873 | box | -4.2685 | -4.2685 | 6.1122 | 6.1122 | 6.1122 | 90.0 | 90.0 | 90.0 |
| oqmd-594127 | box | -4.2657 | -4.2657 | 7.9325 | 7.9325 | 9.6106 | 90.0 | 90.0 | 120.0 |
| mp-669382 | box | -4.2514 | -4.2514 | 7.9311 | 7.9311 | 9.6346 | 90.0 | 90.0 | 120.0 |
| mp-669382 | static | -4.2504 | -4.2504 | 7.8702 | 7.8702 | 9.6832 | 90.0 | 90.0 | 120.0 |
| mp-1193227 | static | -4.1276 | -4.1276 | 8.3352 | 8.3352 | 4.5228 | 90.0 | 90.0 | 90.0 |
| oqmd-631034 | static | -4.127 | -4.127 | 8.3548 | 8.3548 | 4.5136 | 90.0 | 90.0 | 90.0 |
| oqmd-631034 | box | -4.124 | -4.124 | 8.4732 | 8.4732 | 4.5606 | 90.0 | 90.0 | 90.0 |
| mp-1193227 | box | -4.1164 | -4.1164 | 8.4773 | 8.4773 | 4.5642 | 90.0 | 90.0 | 90.0 |
| mp-1072089 | static | -4.1018 | -4.1018 | 6.5404 | 6.5404 | 6.5404 | 90.0 | 90.0 | 90.0 |
| oqmd-1215051 | box | -4.0882 | -4.0882 | 4.1694 | 8.7965 | 2.5561 | 90.0 | 90.0 | 90.0 |
| oqmd-1215051 | static | -4.0676 | -4.0676 | 3.8961 | 8.6142 | 2.6827 | 90.0 | 90.0 | 90.0 |
| A5--beta-Sn | static | -3.8216 | -3.8216 | 4.4548 | 4.4548 | 2.4278 | 90.0 | 90.0 | 90.0 |
| A5--beta-Sn | static | -3.8188 | -3.8188 | 4.4548 | 4.4548 | 2.3793 | 90.0 | 90.0 | 90.0 |
| oqmd-1214695 | box | -3.8137 | -3.8137 | 2.4222 | 2.4222 | 8.471 | 90.0 | 90.0 | 90.0 |
| A5--beta-Sn | box | -3.8118 | -3.8118 | 4.4962 | 4.4962 | 2.4062 | 90.0 | 90.0 | 90.0 |
| oqmd-1214695 | static | -3.7241 | -3.7241 | 2.4604 | 2.4604 | 7.7085 | 90.0 | 90.0 | 90.0 |
| Ah--alpha-Po--sc | box | -3.527 | -3.527 | 2.3369 | 2.3369 | 2.3369 | 90.0 | 90.0 | 90.0 |
| A7--alpha-As | box | -2.9374 | -2.9374 | 3.1473 | 3.1473 | 10.0463 | 90.0 | 90.0 | 120.0 |
| oqmd-1215942 | box | -2.7698 | -2.7698 | 4.0106 | 4.0106 | 4.3755 | 90.0 | 90.0 | 120.0 |
| A4--C--dc | static | -1.9516 | -1.9516 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| A4--C--dc | static | -1.9481 | -1.9481 | 5.4216 | 5.4216 | 5.4216 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -3.2071 | -3.2071 | 5.5491 | 5.5491 | 5.5491 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.9845 | -2.9845 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1226444 | dynamic | -4.1308 | -4.1308 | 12.3975 | 12.4088 | 4.6097 | 90.0 | 90.0 | 90.0 |
| mp-1226444 | static | -4.1209 | -4.1209 | 12.1541 | 12.304 | 4.4961 | 90.0 | 90.0 | 90.0 |
| mp-1226444 | box | -4.115 | -4.115 | 12.3812 | 12.5094 | 4.5917 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.3505 | -4.3505 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -4.2724 | -4.2724 | 5.696 | 5.696 | 5.696 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.9414 | -3.9414 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.8786 | -3.8786 | 5.7229 | 5.7229 | 5.7229 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.3817 | -4.3817 | 5.6295 | 5.6295 | 5.6295 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -4.3013 | -4.3013 | 5.6636 | 5.6636 | 5.6636 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -3.2756 | -3.2756 | 5.5182 | 5.5182 | 5.5182 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.1131 | -3.1131 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.9934 | -3.9934 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9223 | -3.9223 | 5.7129 | 5.7129 | 5.7129 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | dynamic | -4.4368 | -4.4368 | 5.6162 | 5.6162 | 5.6162 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.8991 | -2.8991 | 5.5399 | 5.5399 | 5.5399 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.7169 | -2.7169 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.0257 | -4.0257 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9505 | -3.9505 | 5.679 | 5.679 | 5.679 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -3.3364 | -3.3364 | 5.4664 | 5.4664 | 5.4664 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.2338 | -3.2338 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1232456 | box | -2.6704 | -2.6704 | 4.7733 | 4.7733 | 4.1065 | 90.0 | 90.0 | 90.0 |
| oqmd-1232456 | static | -2.6467 | -2.6467 | 4.8123 | 4.8123 | 3.8558 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-426534 | static | -3.6741 | -3.6741 | 5.9126 | 5.9126 | 11.7953 | 90.0 | 90.0 | 120.0 |
| oqmd-426534 | box | -3.6683 | -3.6683 | 5.9897 | 5.9897 | 12.0324 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
L1_2--AuCu3 = mp-1008280
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.3703 | -4.3703 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| mp-1226209 | static | -4.3383 | -4.3383 | 2.5252 | 2.5252 | 8.1643 | 90.0 | 90.0 | 120.0 |
| L1_2--AuCu3 | dynamic | -4.331 | -4.331 | 3.569 | 3.569 | 3.569 | 90.0 | 90.0 | 90.0 |
| mp-1087479 | dynamic | -4.3224 | -4.3224 | 5.0446 | 5.0446 | 4.1327 | 90.0 | 90.0 | 120.0 |
| mp-1226209 | dynamic | -4.3215 | -4.3215 | 2.5229 | 2.5229 | 8.2636 | 90.0 | 90.0 | 120.0 |
| mp-1226209 | box | -4.3201 | -4.3201 | 2.5229 | 2.5229 | 8.2663 | 90.0 | 90.0 | 120.0 |
| mp-1087479 | static | -4.3178 | -4.3178 | 5.0269 | 5.0269 | 4.0796 | 90.0 | 90.0 | 120.0 |
| mp-1087479 | box | -4.3011 | -4.3011 | 5.0551 | 5.0551 | 4.1301 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | dynamic | -4.2921 | -4.2921 | 5.6724 | 5.6724 | 5.6724 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -4.2606 | -4.2606 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.2404 | -4.2404 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.2111 | -4.2111 | 4.5162 | 4.5162 | 4.5162 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
L1_2--AuCu3 = mp-1007852
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.4247 | -4.4247 | 5.6263 | 5.6263 | 5.6263 | 90.0 | 90.0 | 90.0 |
| mp-1225083 | dynamic | -4.3776 | -4.3776 | 2.5194 | 2.5194 | 7.1243 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.3774 | -4.3774 | 3.5627 | 3.5627 | 3.5627 | 90.0 | 90.0 | 90.0 |
| mp-1225083 | box | -4.3767 | -4.3767 | 2.5202 | 2.5202 | 7.1221 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -4.3392 | -4.3392 | 5.6624 | 5.6624 | 5.6624 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -4.3231 | -4.3231 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.2959 | -4.2959 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.2603 | -4.2603 | 4.5071 | 4.5071 | 4.5071 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-641526 | dynamic | -4.2941 | -4.2941 | 5.7152 | 5.7152 | 5.7162 | 90.0 | 90.0 | 90.0 |
| mp-641526 | box | -4.2934 | -4.2934 | 5.7155 | 5.7155 | 5.7169 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1084832 | static | -4.3949 | -4.3949 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| mp-1084832 | dynamic | -4.3084 | -4.3084 | 5.6981 | 5.6981 | 5.6981 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.0139 | -4.0139 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.9772 | -3.9772 | 3.579 | 3.579 | 3.579 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.9413 | -3.9413 | 5.6884 | 5.6884 | 5.6884 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.8863 | -3.8863 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.885 | -3.885 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.8624 | -3.8624 | 4.5295 | 4.5295 | 4.5295 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
D0_3--BiF3 = oqmd-308248
L1_2--AuCu3 = mp-1008349, oqmd-344812
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | dynamic | -4.4575 | -4.4575 | 5.5932 | 5.5932 | 5.5932 | 90.0 | 90.0 | 90.0 |
| oqmd-320326 | dynamic | -4.4208 | -4.4208 | 5.0106 | 5.0106 | 4.0761 | 90.0 | 90.0 | 120.0 |
| mp-1226559 | static | -4.4207 | -4.4207 | 2.5054 | 2.5054 | 8.1519 | 90.0 | 90.0 | 120.0 |
| mp-1226559 | box | -4.4201 | -4.4201 | 2.5054 | 2.5054 | 8.153 | 90.0 | 90.0 | 120.0 |
| oqmd-320326 | box | -4.4195 | -4.4195 | 5.011 | 5.011 | 4.0765 | 90.0 | 90.0 | 120.0 |
| mp-1183837 | box | -4.4178 | -4.4178 | 5.0117 | 5.0117 | 4.0767 | 90.0 | 90.0 | 120.0 |
| L1_2--AuCu3 | dynamic | -4.4095 | -4.4095 | 3.5419 | 3.5419 | 3.5419 | 90.0 | 90.0 | 90.0 |
| oqmd-297717 | dynamic | -4.4095 | -4.4095 | 3.5419 | 3.5419 | 7.0838 | 90.0 | 90.0 | 90.0 |
| mp-1183837 | dynamic | -4.4 | -4.4 | 5.006 | 5.006 | 4.1027 | 90.0 | 90.0 | 120.0 |
| mp-1226559 | dynamic | -4.3999 | -4.3999 | 2.5031 | 2.5031 | 8.2051 | 90.0 | 90.0 | 120.0 |
| L1_2--AuCu3 | static | -4.3929 | -4.3929 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.3306 | -4.3306 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.2908 | -4.2908 | 4.4807 | 4.4807 | 4.4807 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-601848 | dynamic | -4.3037 | -4.3037 | 5.7036 | 5.7036 | 5.7045 | 90.0 | 90.0 | 90.0 |
| mp-601848 | box | -4.3035 | -4.3035 | 5.7038 | 5.7038 | 5.7044 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1227307 | dynamic | -4.154 | -4.154 | 8.7603 | 8.7603 | 4.5927 | 90.0 | 90.0 | 90.0 |
| mp-1227307 | box | -4.1127 | -4.1127 | 8.7821 | 8.7821 | 4.6037 | 90.0 | 90.0 | 90.0 |
| mp-1227307 | static | -4.1031 | -4.1031 | 8.7033 | 8.7033 | 4.6844 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-601842 | dynamic | -4.3133 | -4.3133 | 5.6923 | 5.6923 | 5.6923 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1096987 | static | -3.349 | -3.349 | 5.2209 | 5.2209 | 5.0004 | 90.0 | 90.0 | 90.0 |
| mp-1096987 | box | -3.3417 | -3.3417 | 5.238 | 5.238 | 4.9665 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
B2--CsCl = mp-1010071
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| B2--CsCl | static | -4.2973 | -4.2973 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | dynamic | -4.2651 | -4.2651 | 2.54 | 2.54 | 3.5852 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -4.2272 | -4.2272 | 2.8525 | 2.8525 | 2.8525 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -4.1947 | -4.1947 | 2.498 | 2.498 | 3.2721 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -3.3899 | -3.3899 | 4.7379 | 4.7379 | 4.7379 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.8744 | -1.8744 | 3.8599 | 3.8599 | 6.3 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | box | -1.8696 | -1.8696 | 3.8956 | 3.8956 | 6.3454 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.8599 | -1.8599 | 5.5074 | 5.5074 | 5.5074 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.8018 | -1.8018 | 3.6343 | 3.6343 | 5.9369 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.8014 | -1.8014 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1077706 | static | -3.8495 | -3.8495 | 6.5615 | 6.5615 | 6.5615 | 90.0 | 90.0 | 90.0 |
| mp-1077706 | box | -3.8007 | -3.8007 | 6.7151 | 6.7151 | 6.7151 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.1755 | -3.1755 | 5.5721 | 5.5721 | 5.5721 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.274 | -4.274 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -4.2067 | -4.2067 | 5.7288 | 5.7288 | 5.7288 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.87 | -3.87 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.8207 | -3.8207 | 5.7549 | 5.7549 | 5.7549 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.31 | -4.31 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -4.2366 | -4.2366 | 5.696 | 5.696 | 5.696 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.2197 | -4.2197 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.2015 | -4.2015 | 3.6102 | 3.6102 | 3.6102 | 90.0 | 90.0 | 90.0 |
| mp-1025503 | dynamic | -4.1939 | -4.1939 | 5.1033 | 5.1033 | 4.1791 | 90.0 | 90.0 | 120.0 |
| mp-1025503 | static | -4.1896 | -4.1896 | 5.0847 | 5.0847 | 4.087 | 90.0 | 90.0 | 120.0 |
| mp-1025503 | box | -4.1892 | -4.1892 | 5.1046 | 5.1046 | 4.1809 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | dynamic | -4.1622 | -4.1622 | 5.738 | 5.738 | 5.738 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.0716 | -4.0716 | 4.5711 | 4.5711 | 4.5711 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.0698 | -4.0698 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.997 | -3.997 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.3274 | -4.3274 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -4.2507 | -4.2507 | 5.7202 | 5.7202 | 5.7202 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1012640 | static | -4.3269 | -4.3269 | 4.3884 | 4.0785 | 5.0664 | 90.0 | 90.3 | 90.0 |
| mp-1096923 | dynamic | -4.3189 | -4.3189 | 10.1204 | 10.1205 | 10.1207 | 90.0 | 120.0 | 120.0 |
| mp-1012640 | dynamic | -4.3103 | -4.3103 | 4.3807 | 4.1439 | 5.0571 | 90.0 | 90.0 | 90.0 |
| mp-1096923 | box | -4.3098 | -4.3098 | 10.123 | 10.1253 | 10.1256 | 60.0 | 60.0 | 60.0 |
| mp-1012640 | box | -4.3084 | -4.3084 | 4.379 | 4.1434 | 5.0615 | 90.0 | 90.2 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.5337 | -3.5337 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.4932 | -3.4932 | 5.7747 | 5.7747 | 5.7747 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | dynamic | -4.395 | -4.395 | 5.6189 | 5.6189 | 5.6189 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
B2--CsCl = mp-2090
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| B2--CsCl | static | -4.4049 | -4.4049 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | dynamic | -4.3565 | -4.3565 | 2.5296 | 2.5296 | 3.5781 | 90.0 | 90.0 | 90.0 |
| mp-1225016 | dynamic | -4.3185 | -4.3185 | 2.8442 | 4.0196 | 4.0198 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -4.3182 | -4.3182 | 2.8432 | 2.8432 | 2.8432 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -4.3105 | -4.3105 | 2.498 | 2.498 | 3.2721 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -3.5041 | -3.5041 | 4.7102 | 4.7102 | 4.7102 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | box | -1.9588 | -1.9588 | 3.8616 | 3.8616 | 6.2662 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.9409 | -1.9409 | 5.4597 | 5.4597 | 5.4597 | 90.0 | 90.0 | 90.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.9311 | -1.9311 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.9306 | -1.9306 | 3.6343 | 3.6343 | 5.9372 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-18695 | dynamic | -4.2848 | -4.2848 | 5.7273 | 5.7273 | 5.7273 | 90.0 | 90.0 | 90.0 |
| mp-18695 | box | -4.2837 | -4.2837 | 5.7278 | 5.7278 | 5.7278 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -3.2978 | -3.2978 | 5.5421 | 5.5421 | 5.5421 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.1069 | -3.1069 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.9768 | -3.9768 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9076 | -3.9076 | 5.7368 | 5.7368 | 5.7368 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.4181 | -4.4181 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -4.3286 | -4.3286 | 5.6772 | 5.6772 | 5.6772 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.3849 | -4.3849 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.3364 | -4.3364 | 3.5925 | 3.5925 | 3.5925 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -4.299 | -4.299 | 5.7097 | 5.7097 | 5.7097 | 90.0 | 90.0 | 90.0 |
| mp-601820 | dynamic | -4.2988 | -4.2988 | 4.0369 | 4.0369 | 2.8555 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.2493 | -4.2493 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -4.2479 | -4.2479 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.2238 | -4.2238 | 4.5439 | 4.5439 | 4.5439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1080603 | dynamic | -4.2894 | -4.2894 | 5.7214 | 5.7214 | 5.7214 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.5872 | -3.5872 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.5361 | -3.5361 | 5.765 | 5.765 | 5.765 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | dynamic | -4.4507 | -4.4507 | 5.6055 | 5.6055 | 5.6055 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| B2--CsCl | static | -3.6046 | -3.6046 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | dynamic | -3.5827 | -3.5827 | 2.5526 | 2.5526 | 3.617 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -3.549 | -3.549 | 2.8704 | 2.8704 | 2.8704 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -3.4954 | -3.4954 | 2.498 | 2.498 | 3.2721 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -2.853 | -2.853 | 4.7642 | 4.7642 | 4.7642 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.5764 | -1.5764 | 3.8587 | 3.8587 | 6.3 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | box | -1.5742 | -1.5742 | 3.9151 | 3.9151 | 6.378 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.5661 | -1.5661 | 5.5351 | 5.5351 | 5.5351 | 90.0 | 90.0 | 90.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.5054 | -1.5054 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.5048 | -1.5048 | 3.6343 | 3.6343 | 5.937 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.4805 | -2.4805 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.4397 | -2.4397 | 5.6774 | 5.6774 | 5.6774 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.617 | -3.617 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.5573 | -3.5573 | 5.7317 | 5.7317 | 5.7317 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_2--AuCu3 | static | -3.215 | -3.215 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.2147 | -3.2147 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.1932 | -3.1932 | 3.6554 | 3.6554 | 3.6554 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.185 | -3.185 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.1226 | -3.1226 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.1204 | -3.1204 | 5.8347 | 5.8347 | 5.8347 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.0975 | -3.0975 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.0927 | -3.0927 | 4.6309 | 4.6309 | 4.6309 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -2.9877 | -2.9877 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.0378 | -4.0378 | 5.6338 | 5.6338 | 5.6338 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9601 | -3.9601 | 5.6699 | 5.6699 | 5.6699 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
B1--NaCl--rock-salt = oqmd-1103760
B2--CsCl = mp-1006883, oqmd-304574
B3--ZnS--cubic-zinc-blende = oqmd-1219291
L1_0--AuCu = oqmd-336116
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| B2--CsCl | dynamic | -4.4707 | -4.4707 | 2.7914 | 2.7914 | 2.7914 | 90.0 | 90.0 | 90.0 |
| mp-1226063 | dynamic | -4.4704 | -4.4704 | 2.7918 | 3.9477 | 3.9472 | 90.0 | 90.0 | 90.0 |
| oqmd-1219805 | dynamic | -4.4315 | -4.4315 | 4.0689 | 2.5014 | 4.3318 | 90.0 | 90.0 | 90.0 |
| oqmd-1228970 | dynamic | -4.4314 | -4.4314 | 2.5013 | 2.5013 | 4.0687 | 90.0 | 90.0 | 120.0 |
| oqmd-1219805 | box | -4.4311 | -4.4311 | 4.0692 | 2.4945 | 4.3438 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -4.4236 | -4.4236 | 2.4978 | 2.4978 | 3.2722 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | dynamic | -4.4198 | -4.4198 | 2.5006 | 2.5006 | 3.5354 | 90.0 | 90.0 | 90.0 |
| mp-1226076 | dynamic | -4.4197 | -4.4197 | 2.5005 | 2.5005 | 12.2485 | 90.0 | 90.0 | 120.0 |
| L1_0--AuCu | static | -4.3451 | -4.3451 | 2.4311 | 2.4311 | 3.1841 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -3.5583 | -3.5583 | 4.654 | 4.654 | 4.654 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -3.5021 | -3.5021 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| oqmd-1225484 | box | -2.4289 | -2.4289 | 4.0667 | 4.0667 | 4.8711 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | static | -1.9943 | -1.9943 | 3.6343 | 3.6343 | 5.9373 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.9936 | -1.9936 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | box | -1.99 | -1.99 | 3.8146 | 3.8146 | 6.1899 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.9717 | -1.9717 | 5.3934 | 5.3934 | 5.3934 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -3.3367 | -3.3367 | 5.4626 | 5.4626 | 5.4626 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.2421 | -3.2421 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
D0_3--BiF3 = oqmd-309784
L1_2--AuCu3 = mp-1183751, oqmd-343276
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | dynamic | -4.4838 | -4.4838 | 5.5724 | 5.5724 | 5.5724 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -4.4428 | -4.4428 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| mp-1183785 | dynamic | -4.4424 | -4.4424 | 4.994 | 4.994 | 4.0616 | 90.0 | 90.0 | 120.0 |
| mp-1183785 | box | -4.4422 | -4.4422 | 4.994 | 4.994 | 4.0618 | 90.0 | 90.0 | 120.0 |
| oqmd-318790 | box | -4.4414 | -4.4414 | 4.9943 | 4.9943 | 4.062 | 90.0 | 90.0 | 120.0 |
| L1_2--AuCu3 | dynamic | -4.4303 | -4.4303 | 3.5301 | 3.5301 | 3.5301 | 90.0 | 90.0 | 90.0 |
| oqmd-299242 | dynamic | -4.4303 | -4.4303 | 3.5301 | 3.5301 | 7.0602 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.3601 | -4.3601 | 4.4499 | 4.4499 | 4.4499 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.3175 | -4.3175 | 4.4646 | 4.4646 | 4.4646 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
A1--Cu--fcc = mp-8633, oqmd-592135, oqmd-1214518
A15--beta-W = mp-17, oqmd-620565, oqmd-691761, oqmd-1214963, oqmd-1280318
A2--W--bcc = mp-90, oqmd-676284, oqmd-676532, oqmd-677049, oqmd-685486, oqmd-690214, oqmd-691769, oqmd-1215141
A3'--alpha-La--double-hcp = oqmd-1215409
A3--Mg--hcp = mp-89, oqmd-592444, oqmd-622452, oqmd-1215319
A4--C--dc = oqmd-1215498
A5--beta-Sn = oqmd-1215587
A6--In--bct = oqmd-1215676
A7--alpha-As = oqmd-1215765
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| A2--W--bcc | static | -4.1417 | -4.1417 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| A1--Cu--fcc | dynamic | -4.1402 | -4.1402 | 3.6302 | 3.6302 | 3.6302 | 90.0 | 90.0 | 90.0 |
| A3'--alpha-La--double-hcp | dynamic | -4.1334 | -4.1334 | 2.5659 | 2.5659 | 8.4026 | 90.0 | 90.0 | 120.0 |
| oqmd-1216032 | dynamic | -4.1332 | -4.1332 | 2.5659 | 2.5659 | 18.9068 | 90.0 | 90.0 | 120.0 |
| A3--Mg--hcp | dynamic | -4.133 | -4.133 | 2.5658 | 2.5658 | 4.2019 | 90.0 | 90.0 | 120.0 |
| A3--Mg--hcp | box | -4.133 | -4.133 | 2.5659 | 2.5659 | 4.2019 | 90.0 | 90.0 | 120.0 |
| oqmd-1216032 | box | -4.1329 | -4.1329 | 2.5659 | 2.5659 | 18.9076 | 90.0 | 90.0 | 120.0 |
| A2--W--bcc | dynamic | -4.1006 | -4.1006 | 2.8849 | 2.8849 | 2.8849 | 90.0 | 90.0 | 90.0 |
| oqmd-1215854 | static | -4.0913 | -4.0913 | 3.9672 | 3.9672 | 2.5771 | 90.0 | 90.0 | 120.0 |
| oqmd-1215854 | dynamic | -4.0626 | -4.0626 | 4.0827 | 4.0827 | 2.5165 | 90.0 | 90.0 | 120.0 |
| oqmd-691775 | box | -4.0623 | -4.0623 | 2.5474 | 2.5474 | 6.4472 | 90.0 | 90.0 | 120.0 |
| mp-1059289 | box | -4.0602 | -4.0602 | 2.5001 | 4.5416 | 4.2641 | 90.0 | 90.0 | 90.0 |
| A2--W--bcc | dynamic | -4.0249 | -4.0249 | 2.9015 | 2.9015 | 2.9015 | 90.0 | 90.0 | 90.0 |
| A15--beta-W | dynamic | -4.0104 | -4.0104 | 4.5972 | 4.5972 | 4.5972 | 90.0 | 90.0 | 90.0 |
| A6--In--bct | static | -4.0054 | -4.0054 | 2.3972 | 2.3972 | 4.0871 | 90.0 | 90.0 | 90.0 |
| oqmd-1215230 | static | -4.0019 | -4.0019 | 2.3264 | 4.8213 | 4.175 | 90.0 | 90.0 | 90.0 |
| oqmd-1214785 | dynamic | -3.9947 | -3.9947 | 8.9213 | 8.9213 | 8.9213 | 90.0 | 90.0 | 90.0 |
| oqmd-1214874 | static | -3.9943 | -3.9943 | 6.1817 | 6.1817 | 6.1817 | 90.0 | 90.0 | 90.0 |
| A15--beta-W | static | -3.9867 | -3.9867 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| oqmd-1214785 | box | -3.9864 | -3.9864 | 8.9259 | 8.9259 | 8.9259 | 90.0 | 90.0 | 90.0 |
| oqmd-1214874 | box | -3.9766 | -3.9766 | 6.274 | 6.274 | 6.274 | 90.0 | 90.0 | 90.0 |
| oqmd-1214874 | dynamic | -3.9757 | -3.9757 | 6.2733 | 6.2733 | 6.2733 | 90.0 | 90.0 | 90.0 |
| A15--beta-W | dynamic | -3.9724 | -3.9724 | 4.6107 | 4.6107 | 4.6107 | 90.0 | 90.0 | 90.0 |
| A1--Cu--fcc | static | -3.8671 | -3.8671 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A3'--alpha-La--double-hcp | static | -3.8615 | -3.8615 | 2.3808 | 2.3808 | 7.7762 | 90.0 | 90.0 | 120.0 |
| mp-1192789 | static | -3.8226 | -3.8226 | 8.6041 | 8.6041 | 4.5599 | 90.0 | 90.0 | 90.0 |
| oqmd-1215052 | box | -3.8222 | -3.8222 | 4.2988 | 9.0711 | 2.5825 | 90.0 | 90.0 | 90.0 |
| oqmd-631035 | static | -3.817 | -3.817 | 8.5593 | 8.5593 | 4.5356 | 90.0 | 90.0 | 90.0 |
| oqmd-1214696 | box | -3.8076 | -3.8076 | 2.6058 | 4.2904 | 9.0583 | 90.0 | 90.0 | 90.0 |
| oqmd-631035 | box | -3.804 | -3.804 | 8.7226 | 8.7226 | 4.6847 | 90.0 | 90.0 | 90.0 |
| mp-1192789 | box | -3.7962 | -3.7962 | 8.7445 | 8.7445 | 4.6793 | 90.0 | 90.0 | 90.0 |
| oqmd-1215052 | static | -3.7913 | -3.7913 | 3.9609 | 8.7926 | 2.7574 | 90.0 | 90.0 | 90.0 |
| A5--beta-Sn | box | -3.5471 | -3.5471 | 4.6131 | 4.6131 | 2.4647 | 90.0 | 90.0 | 90.0 |
| A5--beta-Sn | static | -3.5118 | -3.5118 | 4.4548 | 4.4548 | 2.4274 | 90.0 | 90.0 | 90.0 |
| oqmd-1214696 | static | -3.4254 | -3.4254 | 2.8571 | 4.0472 | 7.7725 | 90.0 | 90.0 | 90.0 |
| Ah--alpha-Po--sc | box | -3.2593 | -3.2593 | 2.4007 | 2.4007 | 2.4007 | 90.0 | 90.0 | 90.0 |
| A7--alpha-As | box | -2.6653 | -2.6653 | 3.2408 | 3.2408 | 10.4112 | 90.0 | 90.0 | 120.0 |
| oqmd-1215943 | box | -2.5217 | -2.5217 | 4.1379 | 4.1379 | 4.5075 | 90.0 | 90.0 | 120.0 |
| A4--C--dc | static | -1.7772 | -1.7772 | 5.5925 | 5.5925 | 5.5925 | 90.0 | 90.0 | 90.0 |
| A4--C--dc | static | -1.6387 | -1.6387 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1215943 | static | -0.7626 | -0.7626 | 3.348 | 3.348 | 4.9244 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1077708 | static | -3.814 | -3.814 | 6.735 | 6.735 | 6.735 | 90.0 | 90.0 | 90.0 |
| mp-1077708 | box | -3.765 | -3.765 | 6.7748 | 6.7748 | 6.7748 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.1402 | -3.1402 | 5.604 | 5.604 | 5.604 | 90.0 | 90.0 | 90.0 |
| oqmd-1232501 | box | -2.3249 | -2.3249 | 5.3874 | 5.3874 | 3.7047 | 90.0 | 90.0 | 90.0 |
| oqmd-1232501 | static | -2.1336 | -2.1336 | 5.0344 | 5.0344 | 3.297 | 90.0 | 90.0 | 90.0 |
| oqmd-1240427 | box | -0.7315 | -0.7315 | 12.4216 | 12.4216 | 12.4216 | 90.0 | 90.0 | 90.0 |
| oqmd-1240427 | static | -0.2084 | -0.2084 | 10.2879 | 10.2879 | 10.2879 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-426579 | box | -3.769 | -3.769 | 7.024 | 7.024 | 9.0033 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.8445 | -3.8445 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.8025 | -3.8025 | 5.7794 | 5.7794 | 5.7794 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.7255 | -3.7255 | 5.8162 | 5.8162 | 5.8162 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
L2_1--AlCu2Mn--heusler = oqmd-387658
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.287 | -4.287 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -4.2155 | -4.2155 | 5.72 | 5.72 | 5.72 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.7782 | -2.7782 | 5.6257 | 5.6257 | 5.6257 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.7279 | -2.7279 | 5.6583 | 5.6583 | 5.6583 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.8831 | -3.8831 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.829 | -3.829 | 5.7459 | 5.7459 | 5.7459 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1077252 | static | -3.7969 | -3.7969 | 6.7124 | 6.7124 | 6.7124 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.1982 | -3.1982 | 5.5523 | 5.5523 | 5.5523 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.9671 | -2.9671 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1232523 | static | -2.4232 | -2.4232 | 5.1971 | 5.1971 | 3.806 | 90.0 | 90.0 | 90.0 |
| oqmd-1232523 | box | -2.4135 | -2.4135 | 5.1194 | 5.1194 | 3.9249 | 90.0 | 90.0 | 90.0 |
| oqmd-1238640 | box | -0.7491 | -0.7491 | 12.2646 | 12.2646 | 12.2646 | 90.0 | 90.0 | 90.0 |
| oqmd-1238640 | static | -0.7323 | -0.7323 | 11.5626 | 11.5626 | 11.5626 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
D0_3--BiF3 = mp-1008282, oqmd-310984
L1_2--AuCu3 = mp-1008285, oqmd-343214
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.195 | -4.195 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.1824 | -4.1824 | 3.625 | 3.625 | 3.625 | 90.0 | 90.0 | 90.0 |
| mp-1017511 | dynamic | -4.1822 | -4.1822 | 3.6251 | 3.6251 | 7.2498 | 90.0 | 90.0 | 90.0 |
| oqmd-318728 | dynamic | -4.1744 | -4.1744 | 5.124 | 5.124 | 4.1969 | 90.0 | 90.0 | 120.0 |
| oqmd-318728 | box | -4.1719 | -4.1719 | 5.125 | 5.125 | 4.1964 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | dynamic | -4.1434 | -4.1434 | 5.7615 | 5.7615 | 5.7615 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -4.0612 | -4.0612 | 5.7974 | 5.7974 | 5.7974 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.0545 | -4.0545 | 4.5896 | 4.5896 | 4.5896 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.0413 | -4.0413 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.9439 | -3.9439 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_2--AuCu3 | static | -3.7978 | -3.7978 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.7925 | -3.7925 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.7739 | -3.7739 | 3.6491 | 3.6491 | 3.6491 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.7611 | -3.7611 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.6907 | -3.6907 | 5.8224 | 5.8224 | 5.8224 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.6731 | -3.6731 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.6402 | -3.6402 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.6367 | -3.6367 | 4.6273 | 4.6273 | 4.6273 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.5183 | -3.5183 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
A15--Cr3Si = oqmd-1280316
D0_3--BiF3 = mp-1008275, oqmd-313086
L1_2--AuCu3 = mp-1008278, oqmd-344860
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.2324 | -4.2324 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.2096 | -4.2096 | 3.6049 | 3.6049 | 3.6049 | 90.0 | 90.0 | 90.0 |
| mp-1008284 | dynamic | -4.2096 | -4.2096 | 3.6049 | 3.6049 | 7.2098 | 90.0 | 90.0 | 90.0 |
| oqmd-320374 | dynamic | -4.2019 | -4.2019 | 5.0957 | 5.0957 | 4.1731 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | dynamic | -4.1705 | -4.1705 | 5.7295 | 5.7295 | 5.7295 | 90.0 | 90.0 | 90.0 |
| oqmd-320374 | box | -4.1427 | -4.1427 | 5.1201 | 5.1201 | 4.1817 | 90.0 | 90.0 | 120.0 |
| A15--Cr3Si | static | -4.0841 | -4.0841 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.0802 | -4.0802 | 4.5641 | 4.5641 | 4.5641 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -4.0251 | -4.0251 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1226243 | static | -4.1651 | -4.1651 | 2.902 | 3.9298 | 20.1074 | 90.0 | 90.0 | 90.0 |
| mp-1226243 | box | -4.1559 | -4.1559 | 2.7445 | 4.1501 | 20.7354 | 90.0 | 90.0 | 90.0 |
| mp-1226243 | dynamic | -4.1556 | -4.1556 | 2.8722 | 4.057 | 20.2675 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = oqmd-1105105
B2--CsCl = oqmd-305920
B3--ZnS--cubic-zinc-blende = oqmd-1219336
L1_0--AuCu = oqmd-337462
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| B2--CsCl | static | -4.2494 | -4.2494 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| oqmd-327004 | dynamic | -4.226 | -4.226 | 2.5592 | 2.5592 | 12.5381 | 90.0 | 90.0 | 120.0 |
| L1_0--AuCu | dynamic | -4.2259 | -4.2259 | 2.559 | 2.559 | 3.6205 | 90.0 | 90.0 | 90.0 |
| oqmd-1229015 | dynamic | -4.2176 | -4.2176 | 2.5578 | 2.5578 | 4.1912 | 90.0 | 90.0 | 120.0 |
| oqmd-1219850 | dynamic | -4.2172 | -4.2172 | 4.1914 | 2.5577 | 4.431 | 90.0 | 90.0 | 90.0 |
| oqmd-1219850 | static | -4.2055 | -4.2055 | 4.0533 | 2.6066 | 4.2772 | 90.0 | 90.0 | 90.0 |
| mp-1226211 | static | -4.1982 | -4.1982 | 2.9495 | 3.9432 | 4.0285 | 90.0 | 90.0 | 90.0 |
| oqmd-1219850 | box | -4.1976 | -4.1976 | 4.1946 | 2.6213 | 4.3329 | 90.0 | 90.0 | 90.0 |
| mp-1226211 | box | -4.1879 | -4.1879 | 2.8756 | 4.0679 | 4.0681 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -4.1868 | -4.1868 | 2.8764 | 2.8764 | 2.8764 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -4.1109 | -4.1109 | 2.4981 | 2.4981 | 3.2721 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -4.0979 | -4.0979 | 2.8958 | 2.8958 | 2.8958 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -3.3678 | -3.3678 | 4.7746 | 4.7746 | 4.7746 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.8631 | -1.8631 | 3.8585 | 3.8585 | 6.3 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | box | -1.862 | -1.862 | 3.9231 | 3.9231 | 6.3909 | 90.0 | 90.0 | 120.0 |
| oqmd-1225529 | box | -1.862 | -1.862 | 3.9217 | 3.9217 | 6.3952 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.8524 | -1.8524 | 5.5464 | 5.5464 | 5.5464 | 90.0 | 90.0 | 90.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.773 | -1.773 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1225529 | static | -1.7725 | -1.7725 | 3.6373 | 3.6373 | 5.9324 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | static | -1.7721 | -1.7721 | 3.6343 | 3.6343 | 5.937 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -3.1959 | -3.1959 | 5.6039 | 5.6039 | 5.6039 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.9007 | -2.9007 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1240426 | box | -0.7524 | -0.7524 | 12.3932 | 12.3932 | 12.3932 | 90.0 | 90.0 | 90.0 |
| oqmd-1240426 | static | -0.2382 | -0.2382 | 10.2879 | 10.2879 | 10.2879 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.8994 | -3.8994 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.8457 | -3.8457 | 5.7712 | 5.7712 | 5.7712 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
L2_1--AlCu2Mn--heusler = oqmd-527070
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.3404 | -4.3404 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -4.26 | -4.26 | 5.7114 | 5.7114 | 5.7114 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
D0_3--BiF3 = mp-1018067, oqmd-308186
L1_2--AuCu3 = mp-1018081, oqmd-346012
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.3059 | -4.3059 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -4.3055 | -4.3055 | 5.6334 | 5.6334 | 5.6334 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.2708 | -4.2708 | 3.6135 | 3.6135 | 3.6135 | 90.0 | 90.0 | 90.0 |
| oqmd-297657 | dynamic | -4.2707 | -4.2707 | 3.6136 | 3.6136 | 7.2269 | 90.0 | 90.0 | 90.0 |
| oqmd-321526 | dynamic | -4.2616 | -4.2616 | 5.1073 | 5.1073 | 4.1855 | 90.0 | 90.0 | 120.0 |
| oqmd-321526 | box | -4.2602 | -4.2602 | 5.1077 | 5.1077 | 4.1852 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | dynamic | -4.2331 | -4.2331 | 5.7432 | 5.7432 | 5.7432 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.1653 | -4.1653 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.1573 | -4.1573 | 4.5715 | 4.5715 | 4.5715 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -4.103 | -4.103 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1226230 | dynamic | -4.2424 | -4.2424 | 2.8703 | 4.0597 | 20.2991 | 90.0 | 90.0 | 90.0 |
| mp-1226230 | box | -4.2422 | -4.2422 | 2.8706 | 4.0595 | 20.3001 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.5148 | -3.5148 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -3.4812 | -3.4812 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.4104 | -3.4104 | 5.836 | 5.836 | 5.836 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-959986 | box | -3.2591 | -3.2591 | 5.5375 | 5.5375 | 5.5375 | 90.0 | 90.0 | 90.0 |
| oqmd-958168 | box | -3.217 | -3.217 | 5.5504 | 5.5504 | 5.5504 | 90.0 | 90.0 | 90.0 |
| oqmd-959986 | static | -3.0603 | -3.0603 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-958168 | static | -3.0069 | -3.0069 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
L2_1--AlCu2Mn--heusler = oqmd-528888
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.3765 | -4.3765 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | static | -4.3764 | -4.3764 | 5.6327 | 5.6327 | 5.6327 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -4.2925 | -4.2925 | 5.6775 | 5.6775 | 5.6775 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_0--AuCu | static | -3.465 | -3.465 | 2.6308 | 2.6308 | 3.4648 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.4624 | -3.4624 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | dynamic | -3.4506 | -3.4506 | 2.5901 | 2.5901 | 3.6608 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.4394 | -3.4394 | 2.8906 | 2.8906 | 2.8906 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -3.3748 | -3.3748 | 2.9209 | 2.9209 | 2.9209 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -2.7413 | -2.7413 | 4.8286 | 4.8286 | 4.8286 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | box | -1.5024 | -1.5024 | 3.9767 | 3.9767 | 6.4762 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.4946 | -1.4946 | 5.6216 | 5.6216 | 5.6216 | 90.0 | 90.0 | 90.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.3608 | -1.3608 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.3598 | -1.3598 | 3.6343 | 3.6343 | 5.9368 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.3973 | -2.3973 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.366 | -2.366 | 5.7382 | 5.7382 | 5.7382 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.546 | -3.546 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.5005 | -3.5005 | 5.7661 | 5.7661 | 5.7661 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_2--AuCu3 | static | -3.1616 | -3.1616 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.1445 | -3.1445 | 3.6766 | 3.6766 | 3.6766 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.1439 | -3.1439 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.1314 | -3.1314 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.0743 | -3.0743 | 5.8671 | 5.8671 | 5.8671 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.0689 | -3.0689 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.0437 | -3.0437 | 4.6585 | 4.6585 | 4.6585 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -2.8711 | -2.8711 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.9666 | -3.9666 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.8965 | -3.8965 | 5.7047 | 5.7047 | 5.7047 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
B1--NaCl--rock-salt = oqmd-1106140
B2--CsCl = mp-1226196, oqmd-306955
B3--ZnS--cubic-zinc-blende = oqmd-1219358
L1_0--AuCu = oqmd-338497
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| B2--CsCl | static | -4.3229 | -4.3229 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| oqmd-1219872 | static | -4.2887 | -4.2887 | 4.084 | 2.49 | 4.4146 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | dynamic | -4.2828 | -4.2828 | 2.5336 | 2.5336 | 3.5701 | 90.0 | 90.0 | 90.0 |
| oqmd-328039 | dynamic | -4.2811 | -4.2811 | 2.5321 | 2.5321 | 12.3886 | 90.0 | 90.0 | 120.0 |
| oqmd-1219872 | dynamic | -4.2744 | -4.2744 | 4.1437 | 2.5322 | 4.3758 | 90.0 | 90.0 | 90.0 |
| oqmd-1219872 | box | -4.2733 | -4.2733 | 4.1443 | 2.5178 | 4.4009 | 90.0 | 90.0 | 90.0 |
| oqmd-1229037 | dynamic | -4.2724 | -4.2724 | 2.5307 | 2.5307 | 4.1415 | 90.0 | 90.0 | 120.0 |
| B2--CsCl | dynamic | -4.2463 | -4.2463 | 2.8435 | 2.8435 | 2.8435 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -4.2329 | -4.2329 | 2.498 | 2.498 | 3.2721 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -3.4194 | -3.4194 | 4.7183 | 4.7183 | 4.7183 | 90.0 | 90.0 | 90.0 |
| oqmd-1225551 | static | -2.3614 | -2.3614 | 4.0403 | 4.0403 | 4.8338 | 90.0 | 90.0 | 120.0 |
| oqmd-1225551 | box | -2.3151 | -2.3151 | 4.1451 | 4.1451 | 4.9348 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | box | -1.8983 | -1.8983 | 3.876 | 3.876 | 6.2904 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.8817 | -1.8817 | 5.4794 | 5.4794 | 5.4794 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.8479 | -1.8479 | 3.6343 | 3.6343 | 5.937 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.8476 | -1.8476 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-784631 | dynamic | -4.3335 | -4.3335 | 2.5203 | 3.5558 | 7.5581 | 90.0 | 90.0 | 90.0 |
| mp-784631 | box | -4.3332 | -4.3332 | 2.5198 | 3.5585 | 7.5545 | 90.0 | 90.0 | 90.0 |
| mp-1077077 | static | -4.0236 | -4.0236 | 6.5741 | 6.5741 | 6.5741 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.2308 | -3.2308 | 5.5253 | 5.5253 | 5.5253 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.0521 | -3.0521 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1238639 | box | -0.7541 | -0.7541 | 12.2701 | 12.2701 | 12.2701 | 90.0 | 90.0 | 90.0 |
| oqmd-1238639 | static | -0.3118 | -0.3118 | 10.2879 | 10.2879 | 10.2879 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
D0_3--BiF3 = mp-1007975, oqmd-309832
L1_2--AuCu3 = mp-1007974, oqmd-348114
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | dynamic | -4.4067 | -4.4067 | 5.6091 | 5.6091 | 5.6091 | 90.0 | 90.0 | 90.0 |
| oqmd-323628 | static | -4.3711 | -4.3711 | 5.024 | 5.024 | 4.086 | 90.0 | 90.0 | 120.0 |
| L1_2--AuCu3 | dynamic | -4.3599 | -4.3599 | 3.5519 | 3.5519 | 3.5519 | 90.0 | 90.0 | 90.0 |
| oqmd-299290 | dynamic | -4.3598 | -4.3598 | 3.5519 | 3.5519 | 7.1037 | 90.0 | 90.0 | 90.0 |
| mp-1226338 | dynamic | -4.3584 | -4.3584 | 2.5128 | 2.5128 | 24.5942 | 90.0 | 90.0 | 120.0 |
| mp-1226338 | box | -4.3548 | -4.3548 | 2.513 | 2.513 | 24.6145 | 90.0 | 90.0 | 120.0 |
| oqmd-323628 | dynamic | -4.3507 | -4.3507 | 5.0202 | 5.0202 | 4.1137 | 90.0 | 90.0 | 120.0 |
| oqmd-323628 | box | -4.3506 | -4.3506 | 5.0203 | 5.0203 | 4.1134 | 90.0 | 90.0 | 120.0 |
| L1_2--AuCu3 | static | -4.3252 | -4.3252 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -4.3216 | -4.3216 | 5.6451 | 5.6451 | 5.6451 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.2841 | -4.2841 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.2462 | -4.2462 | 4.493 | 4.493 | 4.493 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
A1--Cu--fcc = mp-150, oqmd-7505, oqmd-1214525
A15--beta-W = oqmd-1214970
A2--W--bcc = mp-13, oqmd-8568, oqmd-22514, oqmd-1215148
A3'--alpha-La--double-hcp = oqmd-1215416
A3--Mg--hcp = mp-136, oqmd-30158, oqmd-51781, oqmd-1215326, oqmd-1215391
A4--C--dc = oqmd-1215505
A5--beta-Sn = oqmd-1215594
A6--In--bct = oqmd-1215683
Ah--alpha-Po--sc = mp-568345
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| A2--W--bcc | static | -4.3636 | -4.3636 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| A2--W--bcc | static | -4.3399 | -4.3399 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| A1--Cu--fcc | dynamic | -4.3172 | -4.3172 | 3.6072 | 3.6072 | 3.6072 | 90.0 | 90.0 | 90.0 |
| A3'--alpha-La--double-hcp | static | -4.3111 | -4.3111 | 2.5033 | 2.5033 | 8.1757 | 90.0 | 90.0 | 120.0 |
| A3--Mg--hcp | static | -4.3106 | -4.3106 | 2.5033 | 2.5033 | 4.0879 | 90.0 | 90.0 | 120.0 |
| A3'--alpha-La--double-hcp | dynamic | -4.3079 | -4.3079 | 2.5493 | 2.5493 | 8.3567 | 90.0 | 90.0 | 120.0 |
| oqmd-1216039 | dynamic | -4.3077 | -4.3077 | 2.5492 | 2.5492 | 18.8037 | 90.0 | 90.0 | 120.0 |
| A3--Mg--hcp | dynamic | -4.3075 | -4.3075 | 2.549 | 2.549 | 4.1791 | 90.0 | 90.0 | 120.0 |
| A2--W--bcc | dynamic | -4.2802 | -4.2802 | 2.8666 | 2.8666 | 2.8666 | 90.0 | 90.0 | 90.0 |
| oqmd-1215237 | box | -4.2614 | -4.2614 | 2.4982 | 4.5074 | 4.2072 | 90.0 | 90.0 | 90.0 |
| oqmd-1215237 | static | -4.2423 | -4.2423 | 2.3683 | 4.6943 | 4.1539 | 90.0 | 90.0 | 90.0 |
| A15--beta-W | static | -4.2244 | -4.2244 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--beta-W | dynamic | -4.2067 | -4.2067 | 4.5621 | 4.5621 | 4.5621 | 90.0 | 90.0 | 90.0 |
| A1--Cu--fcc | static | -4.202 | -4.202 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A6--In--bct | static | -4.19 | -4.19 | 2.3707 | 2.3707 | 3.5543 | 90.0 | 90.0 | 90.0 |
| oqmd-1214881 | static | -4.1841 | -4.1841 | 6.1434 | 6.1434 | 6.1434 | 90.0 | 90.0 | 90.0 |
| A3--Mg--hcp | static | -4.1836 | -4.1836 | 2.3808 | 2.3808 | 3.8881 | 90.0 | 90.0 | 120.0 |
| A3'--alpha-La--double-hcp | static | -4.1783 | -4.1783 | 2.3808 | 2.3808 | 7.7762 | 90.0 | 90.0 | 120.0 |
| oqmd-1214792 | dynamic | -4.1776 | -4.1776 | 8.861 | 8.861 | 8.861 | 90.0 | 90.0 | 90.0 |
| oqmd-1214881 | dynamic | -4.1753 | -4.1753 | 6.2208 | 6.2208 | 6.2208 | 90.0 | 90.0 | 90.0 |
| oqmd-1214881 | box | -4.1727 | -4.1727 | 6.2223 | 6.2223 | 6.2223 | 90.0 | 90.0 | 90.0 |
| mp-1245108 | dynamic | -4.1719 | -4.1719 | 10.6082 | 10.6854 | 10.8268 | 91.8 | 101.9 | 90.9 |
| oqmd-1214792 | box | -4.1691 | -4.1691 | 8.8633 | 8.8633 | 8.8633 | 90.0 | 90.0 | 90.0 |
| oqmd-1214792 | static | -4.1679 | -4.1679 | 8.6379 | 8.6379 | 8.6379 | 90.0 | 90.0 | 90.0 |
| oqmd-21053 | static | -4.0453 | -4.0453 | 8.5114 | 8.5114 | 4.5105 | 90.0 | 90.0 | 90.0 |
| mp-1245108 | static | -4.0317 | -4.0317 | 10.4098 | 10.4594 | 10.7122 | 92.0 | 90.5 | 91.2 |
| mp-1194030 | static | -4.0224 | -4.0224 | 8.6225 | 8.6225 | 4.5813 | 90.0 | 90.0 | 90.0 |
| mp-1245108 | box | -4.0211 | -4.0211 | 10.603 | 10.6677 | 10.9175 | 91.6 | 90.7 | 91.5 |
| oqmd-1215059 | static | -4.0164 | -4.0164 | 2.7082 | 3.9672 | 8.7668 | 90.0 | 90.0 | 90.0 |
| oqmd-1215059 | box | -4.0057 | -4.0057 | 2.5727 | 4.2687 | 8.9845 | 90.0 | 90.0 | 90.0 |
| oqmd-21053 | box | -4.0052 | -4.0052 | 8.648 | 8.648 | 4.6578 | 90.0 | 90.0 | 90.0 |
| mp-1194030 | box | -4.0043 | -4.0043 | 8.6474 | 8.6474 | 4.6591 | 90.0 | 90.0 | 90.0 |
| mp-1096950 | static | -3.7891 | -3.7891 | 2.4961 | 2.4961 | 2.3635 | 90.0 | 90.0 | 120.0 |
| A5--beta-Sn | static | -3.7555 | -3.7555 | 4.5673 | 4.5673 | 2.4458 | 90.0 | 90.0 | 90.0 |
| A5--beta-Sn | static | -3.752 | -3.752 | 4.4548 | 4.4548 | 2.4414 | 90.0 | 90.0 | 90.0 |
| Ah--alpha-Po--sc | static | -3.4843 | -3.4843 | 2.3726 | 2.3726 | 2.3726 | 90.0 | 90.0 | 90.0 |
| oqmd-21731 | box | -3.4842 | -3.4842 | 2.3726 | 2.3726 | 7.1178 | 90.0 | 90.0 | 90.0 |
| oqmd-1214703 | static | -3.4272 | -3.4272 | 3.5599 | 3.5688 | 7.3835 | 90.0 | 90.0 | 90.0 |
| A7--alpha-As | box | -2.8921 | -2.8921 | 3.1802 | 3.1802 | 10.3625 | 90.0 | 90.0 | 120.0 |
| oqmd-1215950 | box | -2.7439 | -2.7439 | 4.0451 | 4.4391 | 4.0712 | 90.0 | 119.4 | 90.0 |
| oqmd-1215950 | static | -2.7385 | -2.7385 | 3.7966 | 4.2957 | 3.8126 | 90.0 | 118.7 | 90.0 |
| A4--C--dc | static | -1.9346 | -1.9346 | 5.4957 | 5.4957 | 5.4957 | 90.0 | 90.0 | 90.0 |
| A4--C--dc | static | -1.9104 | -1.9104 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.8954 | -2.8954 | 5.5945 | 5.5945 | 5.5945 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.651 | -2.651 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.9903 | -3.9903 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9169 | -3.9169 | 5.7273 | 5.7273 | 5.7273 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1224697 | dynamic | -4.3547 | -4.3547 | 2.5318 | 2.5318 | 6.1988 | 90.0 | 90.0 | 120.0 |
| mp-1224697 | box | -4.352 | -4.352 | 2.5323 | 2.5323 | 6.2002 | 90.0 | 90.0 | 120.0 |
| mp-1077745 | static | -4.0212 | -4.0212 | 6.5615 | 6.5615 | 6.5615 | 90.0 | 90.0 | 90.0 |
| mp-1077745 | box | -3.9383 | -3.9383 | 6.6552 | 6.6552 | 6.6552 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.3225 | -3.3225 | 5.5213 | 5.5213 | 5.5213 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.1651 | -3.1651 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1232964 | static | -2.5623 | -2.5623 | 5.3716 | 5.3716 | 3.2918 | 90.0 | 90.0 | 90.0 |
| oqmd-1232964 | box | -2.5205 | -2.5205 | 5.5497 | 5.5497 | 3.3327 | 90.0 | 90.0 | 90.0 |
| oqmd-1236414 | box | -0.7646 | -0.7646 | 12.2648 | 12.2648 | 12.2648 | 90.0 | 90.0 | 90.0 |
| oqmd-1236414 | static | -0.3613 | -0.3613 | 10.2879 | 10.2879 | 10.2879 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| oqmd-427042 | box | -3.6321 | -3.6321 | 6.0371 | 6.0371 | 12.0965 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -3.9546 | -3.9546 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.9252 | -3.9252 | 3.6244 | 3.6244 | 3.6244 | 90.0 | 90.0 | 90.0 |
| mp-1221628 | dynamic | -3.9208 | -3.9208 | 2.5619 | 2.5619 | 8.3991 | 90.0 | 90.0 | 120.0 |
| mp-1221628 | box | -3.9207 | -3.9207 | 2.5618 | 2.5618 | 8.4008 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | dynamic | -3.8905 | -3.8905 | 5.7605 | 5.7605 | 5.7605 | 90.0 | 90.0 | 90.0 |
| mp-1221628 | static | -3.8227 | -3.8227 | 2.4709 | 2.4709 | 7.8298 | 90.0 | 90.0 | 120.0 |
| A15--Cr3Si | static | -3.8171 | -3.8171 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.8166 | -3.8166 | 4.5857 | 4.5857 | 4.5857 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.7509 | -3.7509 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1221991 | dynamic | -3.0989 | -3.0989 | 6.3514 | 6.3517 | 6.3527 | 90.0 | 90.0 | 90.0 |
| mp-1221991 | box | -3.0959 | -3.0959 | 6.3606 | 6.3432 | 6.361 | 90.0 | 90.1 | 90.0 |
| mp-1221991 | static | -3.0781 | -3.0781 | 6.05 | 6.0704 | 6.0513 | 90.0 | 90.2 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
D0_3--BiF3 = mp-1007853, oqmd-312075
L1_2--AuCu3 = mp-999189, oqmd-343549
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.3983 | -4.3983 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| mp-1224780 | static | -4.3757 | -4.3757 | 3.0426 | 3.873 | 7.7432 | 90.0 | 90.0 | 90.0 |
| mp-1007862 | dynamic | -4.3459 | -4.3459 | 3.5869 | 3.5869 | 7.173 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.3459 | -4.3459 | 3.5867 | 3.5867 | 3.5867 | 90.0 | 90.0 | 90.0 |
| mp-1224827 | dynamic | -4.345 | -4.345 | 2.5366 | 2.5366 | 24.8438 | 90.0 | 90.0 | 120.0 |
| mp-1224827 | box | -4.3443 | -4.3443 | 2.5366 | 2.5366 | 24.8465 | 90.0 | 90.0 | 120.0 |
| oqmd-319063 | dynamic | -4.3363 | -4.3363 | 5.0692 | 5.0692 | 4.1552 | 90.0 | 90.0 | 120.0 |
| oqmd-319063 | box | -4.3361 | -4.3361 | 5.0695 | 5.0695 | 4.1549 | 90.0 | 90.0 | 120.0 |
| D0_3--BiF3 | dynamic | -4.3088 | -4.3088 | 5.7005 | 5.7005 | 5.7005 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.2641 | -4.2641 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -4.2604 | -4.2604 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.2342 | -4.2342 | 4.5362 | 4.5362 | 4.5362 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1225009 | dynamic | -4.364 | -4.364 | 2.5287 | 2.5287 | 17.8538 | 90.0 | 90.0 | 90.0 |
| mp-1225009 | box | -4.3623 | -4.3623 | 2.5301 | 2.5301 | 17.842 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1221635 | dynamic | -3.9717 | -3.9717 | 2.875 | 4.0719 | 20.3606 | 90.0 | 90.0 | 90.0 |
| mp-1221635 | box | -3.9679 | -3.9679 | 2.8681 | 4.0762 | 20.3995 | 90.0 | 90.0 | 90.0 |
| mp-1221635 | static | -3.9655 | -3.9655 | 2.8157 | 3.999 | 20.0961 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| B2--CsCl | static | -3.5685 | -3.5685 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -3.5489 | -3.5489 | 2.6284 | 2.6284 | 3.4721 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | dynamic | -3.5272 | -3.5272 | 2.5855 | 2.5855 | 3.6423 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | static | -3.5232 | -3.5232 | 2.8906 | 2.8906 | 2.8906 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -3.4462 | -3.4462 | 2.9149 | 2.9149 | 2.9149 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -3.4243 | -3.4243 | 2.4982 | 2.4982 | 3.272 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -2.8453 | -2.8453 | 4.8 | 4.8 | 4.8 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | box | -1.5751 | -1.5751 | 3.9401 | 3.9401 | 6.4197 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | static | -1.5732 | -1.5732 | 3.8583 | 3.8583 | 6.3 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.567 | -1.567 | 5.5708 | 5.5708 | 5.5708 | 90.0 | 90.0 | 90.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.4903 | -1.4903 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.4885 | -1.4885 | 3.6343 | 3.6343 | 5.937 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.4569 | -2.4569 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.4199 | -2.4199 | 5.7088 | 5.7088 | 5.7088 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -3.5998 | -3.5998 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.5438 | -3.5438 | 5.7561 | 5.7561 | 5.7561 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L1_2--AuCu3 | static | -3.2016 | -3.2016 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.195 | -3.195 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| mp-999545 | dynamic | -3.1813 | -3.1813 | 2.5985 | 3.6654 | 5.1967 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.1811 | -3.1811 | 3.6713 | 3.6713 | 3.6713 | 90.0 | 90.0 | 90.0 |
| mp-999545 | box | -3.178 | -3.178 | 2.5979 | 3.6702 | 5.1974 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.1721 | -3.1721 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.111 | -3.111 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.1082 | -3.1082 | 5.8605 | 5.8605 | 5.8605 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.0838 | -3.0838 | 4.65 | 4.65 | 4.65 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.0748 | -3.0748 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -2.9447 | -2.9447 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| L2_1--AlCu2Mn--heusler | static | -4.019 | -4.019 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L2_1--AlCu2Mn--heusler | dynamic | -3.9412 | -3.9412 | 5.6942 | 5.6942 | 5.6942 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = oqmd-1105634
B2--CsCl = oqmd-306449
B3--ZnS--cubic-zinc-blende = oqmd-1222507
L1_0--AuCu = mp-2213, oqmd-17225, oqmd-30230, oqmd-337991
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| B2--CsCl | static | -4.4313 | -4.4313 | 2.8142 | 2.8142 | 2.8142 | 90.0 | 90.0 | 90.0 |
| mp-1224965 | static | -4.4093 | -4.4093 | 3.0986 | 3.8044 | 3.8022 | 90.0 | 90.0 | 90.0 |
| oqmd-1229478 | static | -4.3861 | -4.3861 | 2.5115 | 2.5115 | 4.0871 | 90.0 | 90.0 | 120.0 |
| oqmd-1220313 | static | -4.3765 | -4.3765 | 4.093 | 2.5341 | 4.2876 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | dynamic | -4.3761 | -4.3761 | 2.5227 | 2.5227 | 3.5628 | 90.0 | 90.0 | 90.0 |
| oqmd-327533 | dynamic | -4.3749 | -4.3749 | 2.5221 | 2.5221 | 12.3492 | 90.0 | 90.0 | 120.0 |
| oqmd-1220313 | dynamic | -4.3664 | -4.3664 | 4.1312 | 2.5209 | 4.3632 | 90.0 | 90.0 | 90.0 |
| oqmd-1229478 | dynamic | -4.365 | -4.365 | 2.5204 | 2.5204 | 4.1303 | 90.0 | 90.0 | 120.0 |
| oqmd-1220313 | box | -4.3641 | -4.3641 | 4.1321 | 2.5469 | 4.3189 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -4.3542 | -4.3542 | 2.498 | 2.498 | 3.2721 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -4.3394 | -4.3394 | 2.8338 | 2.8338 | 2.8338 | 90.0 | 90.0 | 90.0 |
| mp-1224965 | box | -4.3391 | -4.3391 | 2.6985 | 4.1074 | 4.1056 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -3.536 | -3.536 | 4.69 | 4.69 | 4.69 | 90.0 | 90.0 | 90.0 |
| oqmd-1225992 | static | -2.4531 | -2.4531 | 4.0366 | 4.0366 | 4.8369 | 90.0 | 90.0 | 120.0 |
| oqmd-1225992 | box | -2.4137 | -2.4137 | 4.0961 | 4.0961 | 4.9117 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | box | -1.9836 | -1.9836 | 3.8407 | 3.8407 | 6.2319 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.9765 | -1.9765 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.976 | -1.976 | 3.6343 | 3.6343 | 5.9374 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.9651 | -1.9651 | 5.4305 | 5.4305 | 5.4305 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| mp-1072076 | static | -4.1659 | -4.1659 | 6.5286 | 6.5286 | 6.5286 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.3017 | -3.3017 | 5.4933 | 5.4933 | 5.4933 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -3.1797 | -3.1797 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| oqmd-1236413 | box | -0.7483 | -0.7483 | 12.2978 | 12.2978 | 12.2978 | 90.0 | 90.0 | 90.0 |
| oqmd-1236413 | static | -0.335 | -0.335 | 10.2879 | 10.2879 | 10.2879 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
D0_3--BiF3 = mp-1007854, oqmd-308521
L1_2--AuCu3 = mp-1418, oqmd-7241, oqmd-347103
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | dynamic | -4.4632 | -4.4632 | 5.5953 | 5.5953 | 5.5953 | 90.0 | 90.0 | 90.0 |
| oqmd-322617 | static | -4.4203 | -4.4203 | 5.0155 | 5.0155 | 4.0784 | 90.0 | 90.0 | 120.0 |
| mp-1079337 | static | -4.4203 | -4.4203 | 4.0784 | 5.0153 | 4.3436 | 90.0 | 90.0 | 90.0 |
| oqmd-322617 | box | -4.4201 | -4.4201 | 5.0158 | 5.0158 | 4.0781 | 90.0 | 90.0 | 120.0 |
| mp-1079337 | box | -4.418 | -4.418 | 4.0774 | 5.0282 | 4.3351 | 90.0 | 90.0 | 90.0 |
| mp-1007855 | dynamic | -4.4078 | -4.4078 | 3.5453 | 3.5453 | 7.0898 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.4078 | -4.4078 | 3.5452 | 3.5452 | 3.5452 | 90.0 | 90.0 | 90.0 |
| mp-1225078 | dynamic | -4.4068 | -4.4068 | 2.5072 | 2.5072 | 24.5558 | 90.0 | 90.0 | 120.0 |
| mp-1225078 | box | -4.4044 | -4.4044 | 2.5073 | 2.5073 | 24.5632 | 90.0 | 90.0 | 120.0 |
| L1_2--AuCu3 | static | -4.4015 | -4.4015 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| oqmd-322617 | dynamic | -4.398 | -4.398 | 5.0104 | 5.0104 | 4.1072 | 90.0 | 90.0 | 120.0 |
| mp-1079337 | dynamic | -4.398 | -4.398 | 4.1072 | 5.0103 | 4.3392 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -4.3402 | -4.3402 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -4.2973 | -4.2973 | 4.4832 | 4.4832 | 4.4832 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
A1--Cu--fcc = mp-8634, oqmd-676149
A2--W--bcc = mp-1055908
A5--beta-Sn = mp-1057139
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| A1--Cu--fcc | static | -2.8676 | -2.8676 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| A6--In--bct | static | -2.8623 | -2.8623 | 2.5242 | 2.5242 | 3.7689 | 90.0 | 90.0 | 90.0 |
| A3'--alpha-La--double-hcp | static | -2.8611 | -2.8611 | 2.5686 | 2.5686 | 8.3962 | 90.0 | 90.0 | 120.0 |
| A3--Mg--hcp | static | -2.8608 | -2.8608 | 2.5686 | 2.5686 | 4.1982 | 90.0 | 90.0 | 120.0 |
| A1--Cu--fcc | dynamic | -2.8557 | -2.8557 | 3.6925 | 3.6925 | 3.6925 | 90.0 | 90.0 | 90.0 |
| A3'--alpha-La--double-hcp | dynamic | -2.8554 | -2.8554 | 2.6109 | 2.6109 | 8.5287 | 90.0 | 90.0 | 120.0 |
| A3--Mg--hcp | dynamic | -2.8551 | -2.8551 | 2.6107 | 2.6107 | 4.265 | 90.0 | 90.0 | 120.0 |
| A2--W--bcc | static | -2.8457 | -2.8457 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| A2--W--bcc | static | -2.8409 | -2.8409 | 2.8906 | 2.8906 | 2.8906 | 90.0 | 90.0 | 90.0 |
| A2--W--bcc | dynamic | -2.792 | -2.792 | 2.9464 | 2.9464 | 2.9464 | 90.0 | 90.0 | 90.0 |
| A15--beta-W | static | -2.7799 | -2.7799 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| oqmd-7874 | dynamic | -2.7745 | -2.7745 | 9.0558 | 9.0558 | 9.0558 | 90.0 | 90.0 | 90.0 |
| mp-35 | box | -2.7715 | -2.7715 | 9.0577 | 9.0577 | 9.0577 | 90.0 | 90.0 | 90.0 |
| oqmd-7874 | box | -2.757 | -2.757 | 9.0648 | 9.0648 | 9.0648 | 90.0 | 90.0 | 90.0 |
| mp-542909 | static | -2.74 | -2.74 | 6.3829 | 6.3829 | 6.3829 | 90.0 | 90.0 | 90.0 |
| mp-542909 | box | -2.7364 | -2.7364 | 6.3845 | 6.3845 | 6.3845 | 90.0 | 90.0 | 90.0 |
| oqmd-7587 | box | -2.7344 | -2.7344 | 6.3863 | 6.3863 | 6.3863 | 90.0 | 90.0 | 90.0 |
| mp-542909 | dynamic | -2.734 | -2.734 | 6.3871 | 6.3871 | 6.3871 | 90.0 | 90.0 | 90.0 |
| A15--beta-W | dynamic | -2.7129 | -2.7129 | 4.7046 | 4.7046 | 4.7046 | 90.0 | 90.0 | 90.0 |
| oqmd-7587 | static | -2.6525 | -2.6525 | 5.9952 | 5.9952 | 5.9952 | 90.0 | 90.0 | 90.0 |
| oqmd-7874 | static | -2.644 | -2.644 | 8.5381 | 8.5381 | 8.5381 | 90.0 | 90.0 | 90.0 |
| A1--Cu--fcc | static | -2.5728 | -2.5728 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A3'--alpha-La--double-hcp | static | -2.5679 | -2.5679 | 2.3808 | 2.3808 | 7.7761 | 90.0 | 90.0 | 120.0 |
| A5--beta-Sn | static | -2.471 | -2.471 | 4.6789 | 4.6789 | 2.5011 | 90.0 | 90.0 | 90.0 |
| A5--beta-Sn | static | -2.4206 | -2.4206 | 4.4548 | 4.4548 | 2.476 | 90.0 | 90.0 | 90.0 |
| Ah--alpha-Po--sc | static | -2.275 | -2.275 | 2.4341 | 2.4341 | 2.4341 | 90.0 | 90.0 | 90.0 |
| A7--alpha-As | box | -1.8666 | -1.8666 | 3.2815 | 3.2815 | 10.5671 | 90.0 | 90.0 | 120.0 |
| mp-1191484 | box | -1.7465 | -1.7465 | 11.7087 | 11.7087 | 11.7087 | 90.0 | 90.0 | 90.0 |
| mp-1191484 | static | -1.7054 | -1.7054 | 11.1685 | 11.1685 | 11.1685 | 90.0 | 90.0 | 90.0 |
| A4--C--dc | box | -1.2449 | -1.2449 | 5.6639 | 5.6639 | 5.6639 | 90.0 | 90.0 | 90.0 |
| A4--C--dc | static | -1.1072 | -1.1072 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.499 | -2.499 | 5.6266 | 5.6266 | 5.6266 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -3.228 | -3.228 | 5.6349 | 5.6349 | 5.6349 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.2222 | -3.2222 | 3.6373 | 3.6373 | 3.6373 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -3.1994 | -3.1994 | 3.6499 | 3.6499 | 3.6499 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | static | -3.1925 | -3.1925 | 5.7813 | 5.7813 | 5.7813 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.1307 | -3.1307 | 4.6009 | 4.6009 | 4.6009 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.1258 | -3.1258 | 5.8264 | 5.8264 | 5.8264 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.1117 | -3.1117 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.0997 | -3.0997 | 4.6234 | 4.6234 | 4.6234 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.0144 | -3.0144 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| B2--CsCl | static | -3.6295 | -3.6295 | 2.8174 | 2.8174 | 2.8174 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | dynamic | -3.5987 | -3.5987 | 2.5452 | 2.5452 | 3.6029 | 90.0 | 90.0 | 90.0 |
| B2--CsCl | dynamic | -3.5658 | -3.5658 | 2.8612 | 2.8612 | 2.8612 | 90.0 | 90.0 | 90.0 |
| L1_0--AuCu | static | -3.5322 | -3.5322 | 2.498 | 2.498 | 3.2721 | 90.0 | 90.0 | 90.0 |
| B1--NaCl--rock-salt | static | -2.879 | -2.879 | 4.7445 | 4.7445 | 4.7445 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.5989 | -1.5989 | 3.8601 | 3.8601 | 6.3 | 90.0 | 90.0 | 120.0 |
| B4--ZnS--wurtzite | box | -1.594 | -1.594 | 3.8946 | 3.8946 | 6.3456 | 90.0 | 90.0 | 120.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.5858 | -1.5858 | 5.5064 | 5.5064 | 5.5064 | 90.0 | 90.0 | 90.0 |
| B3--ZnS--cubic-zinc-blende | static | -1.5479 | -1.5479 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| B4--ZnS--wurtzite | static | -1.5473 | -1.5473 | 3.6343 | 3.6343 | 5.9371 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| C1--CaF2--fluorite | static | -2.9224 | -2.9224 | 5.5154 | 5.5154 | 5.5154 | 90.0 | 90.0 | 90.0 |
| C1--CaF2--fluorite | static | -2.7796 | -2.7796 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| D0_3--BiF3 | static | -4.0494 | -4.0494 | 5.6234 | 5.6234 | 5.6234 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | dynamic | -4.0048 | -4.0048 | 3.5614 | 3.5614 | 3.5614 | 90.0 | 90.0 | 90.0 |
| D0_3--BiF3 | dynamic | -3.9696 | -3.9696 | 5.6603 | 5.6603 | 5.6603 | 90.0 | 90.0 | 90.0 |
| L1_2--AuCu3 | static | -3.9616 | -3.9616 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | static | -3.9299 | -3.9299 | 4.4548 | 4.4548 | 4.4548 | 90.0 | 90.0 | 90.0 |
| A15--Cr3Si | dynamic | -3.8961 | -3.8961 | 4.5056 | 4.5056 | 4.5056 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
A1--Cu--fcc = mp-23, oqmd-676148, oqmd-1214550
A15--beta-W = oqmd-1214995, oqmd-1280360
A2--W--bcc = mp-1008728, oqmd-22516, oqmd-1215173
A3'--alpha-La--double-hcp = oqmd-1215441
A3--Mg--hcp = mp-10257, oqmd-677944, oqmd-1215351
A4--C--dc = oqmd-1215530
A5--beta-Sn = oqmd-1215619
A6--In--bct = oqmd-1215708
| prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
|---|---|---|---|---|---|---|---|---|---|
| A2--W--bcc | dynamic | -4.4973 | -4.4973 | 2.7809 | 2.7809 | 2.7809 | 90.0 | 90.0 | 90.0 |
| A1--Cu--fcc | static | -4.4673 | -4.4673 | 3.3675 | 3.3675 | 3.3675 | 90.0 | 90.0 | 90.0 |
| A3--Mg--hcp | static | -4.4663 | -4.4663 | 2.3808 | 2.3808 | 3.8882 | 90.0 | 90.0 | 120.0 |
| A3'--alpha-La--double-hcp | static | -4.4598 | -4.4598 | 2.3808 | 2.3808 | 7.7763 | 90.0 | 90.0 | 120.0 |
| A3'--alpha-La--double-hcp | dynamic | -4.4539 | -4.4539 | 2.493 | 2.493 | 8.1069 | 90.0 | 90.0 | 120.0 |
| oqmd-1216067 | dynamic | -4.4538 | -4.4538 | 2.4929 | 2.4929 | 18.2419 | 90.0 | 90.0 | 120.0 |
| A3--Mg--hcp | dynamic | -4.4535 | -4.4535 | 2.4928 | 2.4928 | 4.0543 | 90.0 | 90.0 | 120.0 |
| oqmd-1215262 | box | -4.453 | -4.453 | 2.4824 | 4.3355 | 4.0546 | 90.0 | 90.0 | 90.0 |
| oqmd-1214639 | static | -4.4452 | -4.4452 | 2.5135 | 2.5135 | 5.7753 | 90.0 | 90.0 | 120.0 |
| A1--Cu--fcc | dynamic | -4.441 | -4.441 | 3.5241 | 3.5241 | 3.5241 | 90.0 | 90.0 | 90.0 |
| A6--In--bct | static | -4.4347 | -4.4347 | 2.3406 | 2.3406 | 3.5069 | 90.0 | 90.0 | 90.0 |
| A6--In--bct | static | -4.4335 | -4.4335 | 2.3708 | 2.3708 | 3.553 | 90.0 | 90.0 | 90.0 |
| A15--beta-W | dynamic | -4.3729 | -4.3729 | 4.4415 | 4.4415 | 4.4415 | 90.0 | 90.0 | 90.0 |
| oqmd-1214817 | dynamic | -4.3461 | -4.3461 | 8.625 | 8.625 | 8.625 | 90.0 | 90.0 | 90.0 |
| oqmd-1214817 | box | -4.3459 | -4.3459 | 8.625 | 8.625 | 8.625 | 90.0 | 90.0 | 90.0 |
| oqmd-1214906 | dynamic | -4.3376 | -4.3376 | 6.0579 | 6.0579 | 6.0579 | 90.0 | 90.0 | 90.0 |
| oqmd-1214906 | static | -4.3356 | -4.3356 | 6.0506 | 6.0506 | 6.0506 | 90.0 | 90.0 | 90.0 |
| oqmd-1214906 | box | -4.3315 | -4.3315 | 6.0615 | 6.0615 | 6.0615 | 90.0 | 90.0 | 90.0 |
| oqmd-1215084 | static | -4.1607 | -4.1607 | 2.5457 | 3.9688 | 8.6882 | 90.0 | 90.0 | 90.0 |
| oqmd-1215084 | box | -4.1583 | -4.1583 | 2.5172 | 4.1466 | 8.7349 | 90.0 | 90.0 | 90.0 |
| A5--beta-Sn | static | -3.8814 | -3.8814 | 4.4522 | 4.4522 | 2.3896 | 90.0 | 90.0 | 90.0 |
| oqmd-1214728 | box | -3.8649 | -3.8649 | 2.4032 | 2.4032 | 8.4086 | 90.0 | 90.0 | 90.0 |
| oqmd-1214728 | static | -3.8648 | -3.8648 | 2.4252 | 2.4252 | 8.1333 | 90.0 | 90.0 | 90.0 |
| Ah--alpha-Po--sc | static | -3.59 | -3.59 | 2.3171 | 2.3171 | 2.3171 | 90.0 | 90.0 | 90.0 |
| Ah--alpha-Po--sc | static | -3.5548 | -3.5548 | 2.2274 | 2.2274 | 2.2274 | 90.0 | 90.0 | 90.0 |
| A7--alpha-As | static | -3.0718 | -3.0718 | 3.1463 | 3.1463 | 8.7122 | 90.0 | 90.0 | 120.0 |
| oqmd-1215975 | box | -2.8502 | -2.8502 | 3.9663 | 3.9663 | 4.3197 | 90.0 | 90.0 | 120.0 |
| mp-1014111 | box | -2.7135 | -2.7135 | 2.5842 | 2.5842 | 14.6269 | 90.0 | 90.0 | 120.0 |
| mp-1014111 | dynamic | -2.7135 | -2.7135 | 2.5842 | 2.5842 | 13.7582 | 90.0 | 90.0 | 120.0 |
| mp-1094136 | static | -2.3747 | -2.3747 | 2.3808 | 4.1077 | 14.8403 | 90.5 | 90.1 | 90.1 |
| oqmd-1215975 | static | -2.2099 | -2.2099 | 3.4041 | 3.4041 | 4.4393 | 90.0 | 90.0 | 120.0 |
| A4--C--dc | static | -2.0341 | -2.0341 | 5.1439 | 5.1439 | 5.1439 | 90.0 | 90.0 | 90.0 |
| A4--C--dc | static | -1.9959 | -1.9959 | 5.365 | 5.365 | 5.365 | 90.0 | 90.0 | 90.0 |