Interatomic Potentials Repository

Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.

2019--Plummer-G-Tucker-G-J--Ti-Si-C

Citation: G. Plummer, and G.J. Tucker (2019), "Bond-order potentials for the Ti₃AlC₂ and Ti₃SiC₂ MAX phases", Physical Review B, 100(21), 214114. DOI: 10.1103/physrevb.100.214114.

Abstract: Bond-order potentials have been developed for the Ti₃AlC₂ and Ti₃SiC₂ MAX phases within the Tersoff formalism. Parameters were determined by independently considering each interatomic interaction present in the system and fitting them to the relevant structural, elastic, and defect properties for a number of unary, binary, and ternary structures. A number of material properties, including those not used in the fitting procedure, are reproduced with a high degree of accuracy when compared to experiment and ab initio calculations. Additionally, well-documented MAX phase behaviors such as plastic anisotropy and kinking nonlinear elasticity are demonstrated to be captured by the potentials. As a first highly accurate atomistic model for MAX phases, these potentials provide the opportunity to study some of the fundamental mechanisms behind unique MAX phase properties. Additionally, the fitting procedure employed is highly transferable and should be applicable to numerous other MAX phases.

Notes: This potential was designed for the study of MAX phases.
LAMMPS pair_style tersoff (2019--Plummer-G--Ti-Si-C--LAMMPS--ipr1)

See Computed Properties
Notes: This file was taken from the supplementary material of the associated paper and posted with Gabriel Plummer's permission.
File(s):
TSCBOP.tersoff

Implementation Information

This page displays computed properties for the 2019--Plummer-G--Ti-Si-C--LAMMPS--ipr1 implementation of the 2019--Plummer-G-Tucker-G-J--Ti-Si-C potential. Computed values for other implementations can be seen by clicking on the links below:

2019--Plummer-G--Ti-Si-C--LAMMPS--ipr1

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.

Download data

Click on plot to load interactive version

2019--Plummer-G--Ti-Si-C--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2019--Plummer-G--Ti-Si-C--LAMMPS--ipr1/diatom_short

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.

Select a composition:

Download data

Click on plot to load interactive version

2019--Plummer-G--Ti-Si-C--LAMMPS--ipr1/EvsR.C

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:
1. 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.
2. Structures in the Materials Project and OQMD DFT databases.
All initial guesses are relaxed using three independent methods using a 10x10x10 supercell:
1. "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.
2. "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.
3. "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, E_coh, is calculated from the measured potential energy per atom, E_pot$, 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.

Select a composition:

Download raw data (including filtered results)

Reference structure matches:
A1--Cu--fcc = oqmd-1214512
A15--beta-W = oqmd-1214957
A2--W--bcc = oqmd-1215135
A3'--alpha-La--double-hcp = oqmd-1215403
A3--Mg--hcp = oqmd-1215313
A4--C--dc = mp-66, oqmd-675640
A5--beta-Sn = oqmd-1215581
A6--In--bct = mp-1181996, oqmd-1215670
A7--alpha-As = oqmd-594528
Ah--alpha-Po--sc = mp-998866, oqmd-636457, oqmd-1214601

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-937760	dynamic	-7.374	-7.374	2.5552	4.4257	7.1733	90.0	90.0	90.0
mp-569304	dynamic	-7.374	-7.374	2.5552	2.5552	33.1909	90.0	90.0	120.0
oqmd-589493	dynamic	-7.374	-7.374	2.5552	2.5552	28.9572	90.0	90.0	120.0
mp-632329	dynamic	-7.374	-7.374	4.4257	2.5552	3.9065	90.0	94.0	90.0
mp-632329	static	-7.374	-7.374	4.4257	2.5552	3.7377	90.0	94.2	90.0
mp-169	dynamic	-7.374	-7.374	4.4257	2.5552	3.8596	90.0	111.8	90.0
mp-997182	dynamic	-7.374	-7.374	2.5552	2.5552	12.0459	90.0	90.0	120.0
mp-169	static	-7.374	-7.374	4.4257	2.5552	3.7634	90.0	111.5	90.0
mp-48	dynamic	-7.374	-7.374	2.5552	2.5552	7.8031	90.0	90.0	120.0
oqmd-589491	dynamic	-7.374	-7.374	2.5552	2.5552	33.3584	90.0	90.0	120.0
A7--alpha-As	dynamic	-7.374	-7.374	2.5552	2.5552	10.2131	90.0	90.0	120.0
oqmd-1215937	dynamic	-7.374	-7.374	2.5552	2.5552	7.3725	90.0	90.0	120.0
oqmd-589492	dynamic	-7.374	-7.374	2.5552	2.5552	53.4961	90.0	90.0	120.0
oqmd-683820	static	-7.374	-7.374	2.5552	4.4257	6.7701	90.0	90.0	90.0
oqmd-590101	dynamic	-7.374	-7.374	2.5552	2.5552	6.7965	90.0	90.0	120.0
mp-568806	static	-7.374	-7.374	2.5552	2.5552	3.6519	90.0	90.0	120.0
mp-568363	dynamic	-7.374	-7.374	2.5552	4.4257	8.1499	90.0	90.0	90.0
mp-1040425	dynamic	-7.374	-7.374	2.5552	2.5552	19.9986	90.0	90.0	120.0
mp-1040425	static	-7.374	-7.374	2.5552	2.5552	19.9983	90.0	90.0	120.0
mp-606949	static	-7.374	-7.374	2.5552	2.5552	29.491	90.0	90.0	120.0
oqmd-610551	static	-7.374	-7.374	2.5552	2.5552	3.5011	90.0	90.0	120.0
A7--alpha-As	static	-7.374	-7.374	2.5552	2.5552	6.4502	90.0	90.0	120.0
mp-569416	static	-7.374	-7.374	2.5552	2.5552	54.6877	90.0	90.0	120.0
mp-990448	static	-7.374	-7.374	2.5552	2.5552	8.5238	90.0	90.0	120.0
oqmd-683819	static	-7.374	-7.374	2.5552	4.4257	6.6509	90.0	90.0	90.0
mp-990424	dynamic	-7.374	-7.374	2.5552	2.5552	24.14	90.0	90.0	120.0
mp-990424	static	-7.374	-7.374	2.5552	2.5552	24.132	90.0	90.0	120.0
oqmd-1214690	dynamic	-7.374	-7.374	2.5552	4.4257	6.6768	90.0	90.0	90.0
oqmd-1214690	static	-7.374	-7.374	2.5552	4.4257	6.6767	90.0	90.0	90.0
A7--alpha-As	dynamic	-7.374	-7.374	2.5552	2.5552	7.9269	90.0	90.0	120.0
oqmd-590101	static	-7.374	-7.374	2.5552	2.5552	6.796	90.0	90.0	120.0
mp-569416	dynamic	-7.374	-7.374	2.5552	2.5552	54.7152	90.0	90.0	120.0
mp-1018088	dynamic	-7.374	-7.374	4.1726	4.1726	4.1726	90.0	90.0	90.0
mp-606949	dynamic	-7.374	-7.374	2.5552	2.5552	29.4919	90.0	90.0	120.0
mp-568806	dynamic	-7.374	-7.374	2.5552	2.5552	3.6597	90.0	90.0	120.0
mp-568286	dynamic	-7.374	-7.374	2.5552	4.4257	7.0361	90.0	90.0	90.0
oqmd-589493	static	-7.374	-7.374	2.5552	2.5552	28.9535	90.0	90.0	120.0
mp-568286	static	-7.374	-7.374	2.5552	4.4257	7.0355	90.0	90.0	90.0
mp-611448	dynamic	-7.3732	-7.3732	2.5213	2.5213	12.352	90.0	90.0	120.0
mp-611426	dynamic	-7.3732	-7.3732	2.5213	2.5213	8.2347	90.0	90.0	120.0
oqmd-599492	dynamic	-7.3732	-7.3732	2.5213	2.5213	16.4694	90.0	90.0	120.0
A4--C--dc	dynamic	-7.3732	-7.3732	3.5657	3.5657	3.5657	90.0	90.0	90.0
mp-47	dynamic	-7.3732	-7.3732	2.5213	2.5213	4.1173	90.0	90.0	120.0
mp-569517	dynamic	-7.3732	-7.3732	2.5213	2.5213	30.88	90.0	90.0	120.0
oqmd-599494	dynamic	-7.3732	-7.3732	2.5213	2.5213	43.2321	90.0	90.0	120.0
oqmd-599489	box	-7.3731	-7.3731	2.521	2.521	4.1186	90.0	90.0	120.0
mp-47	box	-7.3731	-7.3731	2.5209	2.5209	4.1189	90.0	90.0	120.0
oqmd-599492	box	-7.3725	-7.3725	2.5212	2.5212	16.473	90.0	90.0	120.0
mp-616440	box	-7.3723	-7.3723	2.5213	2.5213	16.4725	90.0	90.0	120.0
oqmd-599491	box	-7.3723	-7.3723	2.5212	2.5212	12.355	90.0	90.0	120.0
mp-569567	box	-7.3722	-7.3722	2.5213	2.5213	43.2403	90.0	90.0	120.0
mp-611448	box	-7.3721	-7.3721	2.5213	2.5213	12.3548	90.0	90.0	120.0
oqmd-599493	box	-7.3721	-7.3721	2.5213	2.5213	30.8866	90.0	90.0	120.0
mp-569517	box	-7.372	-7.372	2.5212	2.5212	30.8882	90.0	90.0	120.0
mp-611426	box	-7.372	-7.372	2.5212	2.5212	8.2375	90.0	90.0	120.0
oqmd-599490	box	-7.3718	-7.3718	2.5213	2.5213	8.2369	90.0	90.0	120.0
mp-1008374	dynamic	-7.2974	-7.2974	2.5166	7.9591	2.5595	90.0	90.0	90.0
mp-1096869	static	-7.2912	-7.2912	26.5533	15.3348	2.1501	90.0	93.3	90.0
mp-1008374	box	-7.2086	-7.2086	2.4957	8.0838	2.5551	90.0	90.0	90.0
mp-1078845	dynamic	-7.1049	-7.1049	4.2071	8.8067	2.541	90.0	90.0	90.0
mp-1078845	box	-7.0937	-7.0937	4.2247	8.8129	2.5351	90.0	90.0	90.0
oqmd-637443	dynamic	-7.0923	-7.0923	5.2703	5.2703	5.2703	90.0	90.0	90.0
oqmd-637443	box	-7.092	-7.092	5.2697	5.2697	5.2697	90.0	90.0	90.0
mp-1188817	box	-7.0912	-7.0912	5.2688	5.2688	5.2688	90.0	90.0	90.0
mp-568410	static	-7.05	-7.05	4.8975	5.2856	4.4734	90.0	90.0	90.0
oqmd-610557	box	-7.0127	-7.0127	4.8769	5.3068	4.5181	90.0	90.0	90.0
oqmd-610556	box	-7.0119	-7.0119	4.8742	5.3151	4.5182	90.0	90.0	90.0
mp-568410	box	-7.0093	-7.0093	4.872	5.3205	4.5197	90.0	90.0	90.0
mp-683919	dynamic	-6.9743	-6.9743	10.252	17.5767	18.2474	90.0	90.0	90.0
oqmd-689315	static	-6.9743	-6.9743	10.5056	17.6623	18.2475	90.0	90.0	90.0
mp-683919	static	-6.9743	-6.9743	10.5317	17.6831	18.2472	90.0	90.0	90.0
mp-683919	box	-6.9554	-6.9554	10.522	18.0501	18.618	90.0	90.0	90.0
oqmd-689315	box	-6.9272	-6.9272	10.4666	18.0792	18.6433	90.0	90.0	90.0
mp-1008395	dynamic	-6.9272	-6.9272	4.3887	4.3887	2.5425	90.0	90.0	90.0
mp-630227	dynamic	-6.9212	-6.9212	9.1682	9.2176	15.7115	90.0	90.0	90.0
mp-630227	static	-6.9212	-6.9212	9.1682	9.2176	16.2419	90.0	90.0	90.0
oqmd-595714	static	-6.9212	-6.9212	9.1682	9.2176	15.1582	90.0	90.0	90.0
oqmd-684627	static	-6.9211	-6.9211	9.1931	9.1931	15.8137	90.0	90.0	90.0
mp-1190171	dynamic	-6.9196	-6.9196	9.0939	2.5588	4.1705	90.0	90.0	90.0
mp-680372	dynamic	-6.9194	-6.9194	9.223	9.223	25.4137	90.0	90.0	120.0
mp-680372	static	-6.9194	-6.9194	9.223	9.223	26.5354	90.0	90.0	120.0
oqmd-614417	static	-6.9194	-6.9194	9.223	9.223	25.3052	90.0	90.0	120.0
mp-1147718	dynamic	-6.9188	-6.9188	10.3358	14.8465	9.205	90.0	90.0	90.0
mp-1147718	static	-6.9188	-6.9188	10.603	15.2468	9.2051	90.0	90.0	90.0
mp-667273	dynamic	-6.917	-6.917	14.4831	14.4831	14.4831	90.0	90.0	90.0
mp-1196583	dynamic	-6.917	-6.917	14.4868	14.4868	14.4868	90.0	90.0	90.0
oqmd-603085	static	-6.917	-6.917	14.4223	14.4223	14.4223	90.0	90.0	90.0
oqmd-677227	static	-6.917	-6.917	14.6217	14.6217	14.6217	90.0	90.0	90.0
mp-1196583	static	-6.917	-6.917	14.8518	14.8518	14.8518	90.0	90.0	90.0
mp-667273	static	-6.917	-6.917	14.9155	14.9155	14.9155	90.0	90.0	90.0
mp-1080826	dynamic	-6.9168	-6.9168	9.1938	2.5591	4.1702	90.0	97.9	90.0
oqmd-637353	box	-6.9136	-6.9136	4.3974	4.3974	2.5362	90.0	90.0	90.0
mp-1008395	box	-6.9127	-6.9127	4.3977	4.3977	2.536	90.0	90.0	90.0
mp-1196583	box	-6.9105	-6.9105	14.8547	14.8547	14.8547	90.0	90.0	90.0
oqmd-603085	box	-6.9105	-6.9105	14.4249	14.4249	14.4249	90.0	90.0	90.0
mp-667273	box	-6.9091	-6.9091	14.9192	14.9192	14.9192	90.0	90.0	90.0
mp-1080826	box	-6.905	-6.905	9.196	2.5528	4.1737	90.0	97.0	90.0
oqmd-637352	box	-6.905	-6.905	9.1956	2.553	4.1729	90.0	97.0	90.0
mp-568028	dynamic	-6.9035	-6.9035	8.179	14.088	9.518	90.0	90.0	90.0
mp-568028	static	-6.9035	-6.9035	8.1792	14.0877	9.518	90.0	90.0	90.0
mp-1190171	box	-6.9035	-6.9035	9.1055	2.5529	4.1734	90.0	90.0	90.0
oqmd-637130	box	-6.9033	-6.9033	9.1047	2.5531	4.1728	90.0	90.0	90.0
oqmd-677227	box	-6.8968	-6.8968	14.6344	14.6344	14.6344	90.0	90.0	90.0
mp-1147718	box	-6.8941	-6.8941	10.5892	15.2127	9.5104	90.0	90.0	90.0
oqmd-595714	box	-6.8901	-6.8901	9.3721	9.4499	15.0535	90.0	90.0	90.0
mp-630227	box	-6.8883	-6.8883	9.3635	9.4386	16.1649	90.0	90.0	90.0
mp-579909	static	-6.8724	-6.8724	4.8573	5.2796	7.1026	90.0	90.0	90.0
mp-624889	static	-6.8724	-6.8724	4.8573	5.2796	5.8484	90.0	90.0	90.0
mp-624889	dynamic	-6.8724	-6.8724	4.8573	5.2796	5.486	90.0	90.0	90.0
oqmd-610552	static	-6.8724	-6.8724	4.8573	5.2796	6.6687	90.0	90.0	90.0
oqmd-614417	box	-6.8689	-6.8689	9.454	9.454	25.0137	90.0	90.0	120.0
mp-680372	box	-6.8634	-6.8634	9.467	9.467	26.2203	90.0	90.0	120.0
mp-624889	box	-6.8538	-6.8538	4.8843	5.2963	5.8256	90.0	90.0	90.0
oqmd-684627	box	-6.8499	-6.8499	9.4231	9.4231	15.7916	90.0	90.0	90.0
mp-1205283	static	-6.7951	-6.7951	10.6341	13.2349	8.9405	90.0	90.0	90.0
mp-1205283	dynamic	-6.7557	-6.7557	9.8395	14.2762	9.7155	90.0	90.0	90.0
oqmd-610552	box	-6.7468	-6.7468	4.797	5.641	6.5673	90.0	90.0	90.0
mp-579909	box	-6.7408	-6.7408	4.7898	5.6536	6.9983	90.0	90.0	90.0
mp-568028	box	-6.7299	-6.7299	8.6544	14.5674	9.8756	90.0	90.0	90.0
mp-1245190	dynamic	-6.6522	-6.6522	9.6978	10.3266	10.8538	90.3	93.4	90.9
mp-1244964	dynamic	-6.606	-6.606	9.7214	10.0709	10.6897	92.5	91.2	91.2
mp-24	dynamic	-6.6009	-6.6009	4.4285	4.4285	4.4285	90.0	90.0	90.0
mp-24	box	-6.5805	-6.5805	4.4545	4.4545	4.4545	90.0	90.0	90.0
mp-1244913	dynamic	-6.5376	-6.5376	9.4915	10.0657	10.7814	91.9	95.7	90.9
mp-1245190	static	-6.4183	-6.4183	10.1858	10.549	10.6012	90.5	93.7	90.4
oqmd-684315	static	-6.3786	-6.3786	10.4355	15.9967	8.9735	90.0	90.0	90.0
mp-1205283	box	-6.3093	-6.3093	10.397	13.6279	9.4179	90.0	90.0	90.0
mp-1244964	static	-6.2147	-6.2147	10.2004	10.2376	11.1685	83.1	89.2	89.2
mp-1244913	static	-5.9988	-5.9988	10.4561	10.6397	10.8518	90.2	93.8	97.0
mp-1095633	dynamic	-5.9168	-5.9168	7.5627	7.5627	4.9903	90.0	90.0	90.0
mp-1197903	dynamic	-5.8384	-5.8384	7.7016	9.3699	22.6635	100.2	95.3	105.5
mp-1196857	dynamic	-5.8336	-5.8336	9.227	18.9768	5.9927	90.0	90.0	90.0
mp-1182684	dynamic	-5.7911	-5.7911	9.4163	11.1877	14.3019	90.0	90.0	90.0
mp-1182684	static	-5.7838	-5.7838	12.599	12.7853	18.8986	90.0	90.0	90.0
mp-570002	dynamic	-5.7478	-5.7478	5.0353	5.0353	5.0353	90.0	90.0	90.0
oqmd-585286	box	-5.735	-5.735	5.0384	5.0384	5.0384	90.0	90.0	90.0
mp-570002	box	-5.7349	-5.7349	5.0384	5.0384	5.0384	90.0	90.0	90.0
mp-1245190	box	-5.6957	-5.6957	10.7818	11.2704	11.377	89.3	90.0	87.9
oqmd-684315	box	-5.5849	-5.5849	10.8261	15.7608	9.3418	90.0	90.0	90.0
mp-1197903	static	-5.5297	-5.5297	7.8472	11.0817	22.9291	96.1	96.1	108.1
mp-1244964	box	-5.4866	-5.4866	10.8765	11.0772	11.7676	90.3	94.9	92.8
mp-1244913	box	-5.1576	-5.1576	11.3978	11.4977	11.8953	90.3	96.1	92.5
mp-1182684	box	-4.8073	-4.8073	12.1466	13.3438	15.9037	90.0	90.0	90.0
mp-1095534	box	-4.7272	-4.7272	10.7629	10.7629	2.4937	90.0	90.0	90.0
A7--alpha-As	box	-4.4148	-4.4148	2.8624	2.8624	6.2728	90.0	90.0	120.0
mp-1205417	box	-4.2021	-4.2021	13.391	13.391	7.7822	90.0	90.0	90.0
A5--beta-Sn	dynamic	-4.0808	-4.0808	3.4249	3.4249	1.8066	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-4.0773	-4.0773	1.7825	1.7825	1.7825	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.0726	-4.0726	2.4887	2.4887	4.2894	90.0	90.0	120.0
A6--In--bct	static	-3.9997	-3.9997	1.6902	1.6902	6.3803	90.0	90.0	90.0
A6--In--bct	static	-3.9997	-3.9997	1.6902	1.6902	3.5744	90.0	90.0	90.0
oqmd-1216026	static	-3.9997	-3.9997	2.3903	2.3903	9.1654	90.0	93.2	90.0
mp-1056957	static	-3.9997	-3.9997	2.3903	2.3903	6.5533	90.0	90.0	90.0
A6--In--bct	static	-3.9997	-3.9997	1.6902	1.6902	6.5525	90.0	90.0	90.0
mp-1097832	static	-3.9997	-3.9997	2.3903	2.3903	9.8799	90.0	90.0	90.0
mp-1192619	box	-3.9408	-3.9408	10.1563	10.1563	10.1563	90.0	90.0	90.0
oqmd-1214779	box	-3.9005	-3.9005	9.7405	9.7405	9.7405	90.0	90.0	90.0
A2--W--bcc	dynamic	-3.4099	-3.4099	2.16	2.16	2.16	90.0	90.0	90.0
A15--beta-W	dynamic	-3.1912	-3.1912	3.4674	3.4674	3.4674	90.0	90.0	90.0
A1--Cu--fcc	box	-2.8904	-2.8904	2.739	2.739	2.739	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-2.8903	-2.8903	1.9367	1.9367	6.3261	90.0	90.0	120.0
A3--Mg--hcp	box	-2.8903	-2.8903	1.9366	1.9366	3.1633	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-2.8738	-2.8738	1.857	1.857	4.3092	90.0	90.0	120.0
oqmd-1214868	static	-2.8021	-2.8021	7.5622	7.5622	7.5622	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.0	0.0	3.0645	3.0645	3.0645	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1179504	dynamic	-5.4955	-5.4955	5.6147	12.1535	12.9214	114.0	90.4	93.0
mp-1202928	dynamic	-5.4811	-5.4811	5.2768	12.9929	13.1517	62.0	81.6	81.6
mp-1202928	static	-5.4368	-5.4368	5.3911	12.4407	12.9422	116.4	91.6	97.8
mp-1179504	static	-5.4031	-5.4031	5.4997	12.484	13.1377	113.0	91.1	94.7
mp-1179504	box	-5.1427	-5.1427	5.6649	12.6081	13.3724	67.8	88.0	87.7

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
B2--CsCl	dynamic	-6.9739	-6.9739	2.6161	2.6161	2.6161	90.0	90.0	90.0
mp-7140	dynamic	-6.5022	-6.5022	3.5261	3.5261	5.7558	90.0	90.0	120.0
mp-11714	dynamic	-6.5019	-6.5019	3.5261	3.5261	11.5138	90.0	90.0	120.0
mp-1197730	dynamic	-6.5019	-6.5019	3.5261	3.5261	146.8021	90.0	90.0	120.0
mp-568735	dynamic	-6.5018	-6.5018	3.5261	3.5261	51.813	90.0	90.0	120.0
mp-570690	dynamic	-6.5018	-6.5018	3.5261	3.5261	77.7196	90.0	90.0	120.0
mp-570791	dynamic	-6.5018	-6.5018	3.5261	3.5261	54.692	90.0	90.0	120.0
mp-571298	dynamic	-6.5018	-6.5018	3.5261	3.5261	112.2628	90.0	90.0	120.0
mp-568619	dynamic	-6.5018	-6.5018	3.5261	3.5261	14.3927	90.0	90.0	120.0
mp-568656	dynamic	-6.5018	-6.5018	3.5261	3.5261	28.7855	90.0	90.0	120.0
mp-11713	dynamic	-6.5018	-6.5018	3.5261	3.5261	43.1782	90.0	90.0	120.0
mp-1200848	dynamic	-6.5018	-6.5018	3.5261	3.5261	215.8849	90.0	90.0	120.0
mp-567551	dynamic	-6.5018	-6.5018	3.5261	3.5261	46.0573	90.0	90.0	120.0
mp-570985	dynamic	-6.5018	-6.5018	3.5261	3.5261	77.7217	90.0	90.0	120.0
mp-624397	dynamic	-6.5018	-6.5018	3.5261	3.5261	94.9934	90.0	90.0	120.0
mp-1199063	dynamic	-6.5018	-6.5018	3.5261	3.5261	241.7957	90.0	90.0	120.0
mp-1200692	dynamic	-6.5018	-6.5018	3.5261	3.5261	146.8087	90.0	90.0	120.0
mp-1200168	static	-6.5018	-6.5018	3.5261	3.5261	250.4389	90.0	90.0	120.0
mp-1200168	dynamic	-6.5018	-6.5018	3.5261	3.5261	250.4331	90.0	90.0	120.0
mp-7631	dynamic	-6.5018	-6.5018	3.5261	3.5261	17.2717	90.0	90.0	120.0
mp-571286	static	-6.5018	-6.5018	3.5261	3.5261	103.6304	90.0	90.0	120.0
mp-571286	dynamic	-6.5018	-6.5018	3.5261	3.5261	103.6294	90.0	90.0	120.0
mp-1204356	dynamic	-6.5018	-6.5018	3.5261	3.5261	164.0826	90.0	90.0	120.0
mp-570804	dynamic	-6.5018	-6.5018	3.5261	3.5261	112.2675	90.0	90.0	120.0
mp-9947	dynamic	-6.5017	-6.5017	3.5261	3.5261	60.4521	90.0	90.0	120.0
mp-568696	dynamic	-6.5017	-6.5017	3.5261	3.5261	40.3014	90.0	90.0	120.0
mp-567505	dynamic	-6.5017	-6.5017	3.5261	3.5261	23.0297	90.0	90.0	120.0
mp-570641	dynamic	-6.5017	-6.5017	3.5261	3.5261	69.0889	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	dynamic	-6.5016	-6.5016	4.9865	4.9865	4.9865	90.0	90.0	90.0
mp-1199063	static	-6.5015	-6.5015	3.5261	3.5261	241.7975	90.0	90.0	120.0
mp-1200848	static	-6.5014	-6.5014	3.5261	3.5261	215.8857	90.0	90.0	120.0
B1--NaCl--rock-salt	dynamic	-6.3594	-6.3594	4.4144	4.4144	4.4144	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-165	dynamic	-4.6244	-4.6244	3.8392	3.8392	6.2693	90.0	90.0	120.0
A4--C--dc	dynamic	-4.6244	-4.6244	5.4294	5.4294	5.4294	90.0	90.0	90.0
oqmd-5764	box	-4.6242	-4.6242	3.8359	3.8359	6.28	90.0	90.0	120.0
oqmd-22507	box	-4.6242	-4.6242	3.8411	6.638	6.277	90.0	90.0	90.0
mp-165	box	-4.6242	-4.6242	3.8356	3.8356	6.2809	90.0	90.0	120.0
oqmd-717362	dynamic	-4.5765	-4.5765	14.6238	14.6238	14.6238	90.0	90.0	90.0
oqmd-717362	box	-4.5759	-4.5759	14.619	14.619	14.619	90.0	90.0	90.0
mp-1203790	dynamic	-4.5733	-4.5733	10.3273	10.3273	16.9319	90.0	90.0	120.0
mp-1203790	box	-4.5725	-4.5725	10.3247	10.3247	16.9205	90.0	90.0	120.0
mp-971662	dynamic	-4.5621	-4.5621	10.1513	10.1513	10.1513	90.0	90.0	90.0
oqmd-717360	box	-4.5613	-4.5613	10.1463	10.1463	10.1463	90.0	90.0	90.0
mp-971662	box	-4.5611	-4.5611	10.1458	10.1458	10.1458	90.0	90.0	90.0
mp-1196961	dynamic	-4.5473	-4.5473	10.1532	10.1532	10.2664	90.0	90.0	120.0
mp-1196961	box	-4.547	-4.547	10.1452	10.1452	10.2786	90.0	90.0	120.0
mp-1204627	dynamic	-4.4921	-4.4921	16.6785	12.8855	10.0545	90.0	90.0	90.0
oqmd-22408	dynamic	-4.4608	-4.4608	13.9287	3.8544	6.3312	90.0	95.2	90.0
mp-1202745	dynamic	-4.3977	-4.3977	10.0937	10.0937	16.2552	90.0	90.0	120.0
mp-1202745	static	-4.3977	-4.3977	10.0979	10.0979	16.249	90.0	90.0	120.0
mp-1095269	dynamic	-4.3965	-4.3965	3.8403	11.0298	12.4667	90.0	90.0	90.0
mp-1199894	dynamic	-4.3943	-4.3943	25.6293	14.6968	10.1663	90.0	94.5	90.0
mp-1199894	static	-4.3943	-4.3943	25.6292	14.6969	10.1662	90.0	94.5	90.0
oqmd-22407	dynamic	-4.3842	-4.3842	6.8234	6.8234	3.9338	90.0	90.0	90.0
mp-1200830	dynamic	-4.3812	-4.3812	12.6564	12.6564	12.6564	90.0	90.0	90.0
mp-1200830	static	-4.3809	-4.3809	12.6612	12.6612	12.6612	90.0	90.0	90.0
mp-1201492	dynamic	-4.3808	-4.3808	17.8597	17.8597	17.8597	90.0	90.0	90.0
mp-168	dynamic	-4.3666	-4.3666	6.7195	6.7195	6.7195	90.0	90.0	90.0
mp-971661	dynamic	-4.3614	-4.3614	10.229	10.229	10.229	90.0	90.0	90.0
mp-1199894	box	-4.3515	-4.3515	25.5362	15.0829	10.1695	90.0	95.1	90.0
mp-1204046	dynamic	-4.349	-4.349	10.0438	10.0438	24.9398	90.0	90.0	90.0
oqmd-1214748	dynamic	-4.3054	-4.3054	4.2867	7.2857	4.5554	90.0	90.0	90.0
mp-168	box	-4.3031	-4.3031	6.8498	6.8498	6.8498	90.0	90.0	90.0
mp-571520	dynamic	-4.3018	-4.3018	9.7927	9.7927	5.2711	90.0	90.0	120.0
mp-571520	static	-4.3018	-4.3018	9.7928	9.7928	5.271	90.0	90.0	120.0
oqmd-18985	static	-4.3018	-4.3018	9.7928	9.7928	5.2709	90.0	90.0	120.0
mp-1201492	box	-4.2798	-4.2798	18.2912	18.2912	18.2912	90.0	90.0	90.0
oqmd-717361	dynamic	-4.2478	-4.2478	7.607	7.607	7.607	90.0	90.0	90.0
mp-1204046	box	-4.2043	-4.2043	10.5434	10.5434	24.4534	90.0	90.0	90.0
mp-571520	box	-4.1693	-4.1693	9.7852	9.7852	5.5249	90.0	90.0	120.0
oqmd-717361	box	-4.1564	-4.1564	7.6112	7.6112	7.6112	90.0	90.0	90.0
oqmd-18984	static	-4.0975	-4.0975	2.6716	2.6716	2.6355	90.0	90.0	120.0
mp-1245041	dynamic	-4.0926	-4.0926	13.0635	13.228	13.3614	75.5	77.7	71.9
mp-1120747	dynamic	-4.0873	-4.0873	5.3246	5.3246	4.3306	90.0	90.0	120.0
mp-1120747	box	-4.0814	-4.0814	5.3275	5.3275	4.3544	90.0	90.0	120.0
Ah--alpha-Po--sc	static	-4.0799	-4.0799	2.5539	2.5539	2.5539	90.0	90.0	90.0
mp-676011	dynamic	-4.0796	-4.0796	4.4015	6.0712	6.9594	99.2	99.2	110.7
mp-1245242	dynamic	-4.0739	-4.0739	12.5898	12.9998	13.1692	78.7	80.3	81.0
mp-16220	dynamic	-4.0735	-4.0735	15.2925	15.2925	15.2925	90.0	90.0	90.0
mp-1244971	dynamic	-4.0709	-4.0709	11.9158	13.11	13.8667	97.7	97.2	100.0
mp-1245242	static	-4.0707	-4.0707	12.7976	12.9414	13.1371	78.6	79.9	82.2
mp-1244971	static	-4.0696	-4.0696	11.8457	13.2349	13.8413	96.2	96.8	100.3
mp-1268191	static	-4.0623	-4.0623	6.9173	6.9173	2.5963	90.0	90.0	120.0
mp-1072544	dynamic	-4.06	-4.06	7.0649	7.0649	7.0649	90.0	90.0	90.0
mp-1245041	static	-4.0546	-4.0546	13.1016	13.1523	13.4034	75.0	73.1	76.7
A6--In--bct	dynamic	-4.0343	-4.0343	3.5348	3.5348	2.6858	90.0	90.0	90.0
mp-1268191	box	-4.0325	-4.0325	6.9021	6.9021	2.5963	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-4.0316	-4.0316	3.993	3.993	3.993	90.0	90.0	90.0
oqmd-1214837	dynamic	-4.0275	-4.0275	10.3581	10.3581	10.3581	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.0171	-4.0171	2.8189	2.8189	9.2653	90.0	90.0	120.0
mp-16220	static	-4.0147	-4.0147	15.3965	15.3965	15.3965	90.0	90.0	90.0
mp-1244933	dynamic	-4.0144	-4.0144	12.7949	12.9476	13.0438	73.7	78.2	76.2
oqmd-1214837	box	-4.0144	-4.0144	10.4118	10.4118	10.4118	90.0	90.0	90.0
mp-1094057	dynamic	-4.0125	-4.0125	2.8175	2.8175	20.8782	90.0	90.0	120.0
mp-1094057	box	-4.0124	-4.0124	2.8175	2.8175	20.8783	90.0	90.0	120.0
mp-1244933	static	-4.0056	-4.0056	12.8922	12.9123	13.2606	73.1	77.3	74.8
A3--Mg--hcp	dynamic	-4.0033	-4.0033	2.8146	2.8146	4.6534	90.0	90.0	120.0
A3--Mg--hcp	box	-4.0033	-4.0033	2.8146	2.8146	4.6534	90.0	90.0	120.0
mp-1244990	dynamic	-4.0007	-4.0007	12.5983	12.807	13.1556	101.3	105.5	99.0
oqmd-691764	dynamic	-3.9889	-3.9889	2.7904	2.7904	7.6919	90.0	90.0	120.0
mp-1244990	static	-3.9763	-3.9763	12.6195	12.694	13.4406	104.9	101.9	99.1
oqmd-15748	dynamic	-3.973	-3.973	8.7949	5.4777	5.4772	90.0	90.0	90.0
mp-644693	dynamic	-3.9706	-3.9706	4.1071	5.6328	9.3426	97.6	96.2	110.5
mp-644693	static	-3.9451	-3.9451	4.0943	5.6796	9.5093	75.3	82.0	69.6
oqmd-78173	box	-3.9385	-3.9385	5.228	5.4758	9.2246	90.0	90.0	90.0
mp-1120447	dynamic	-3.9365	-3.9365	4.9322	5.92	7.06	107.5	110.0	91.3
mp-1120447	static	-3.9353	-3.9353	4.9388	5.9589	7.0602	105.0	110.0	94.8
oqmd-1214926	dynamic	-3.9271	-3.9271	6.8823	6.8823	6.8823	90.0	90.0	90.0
oqmd-78174	box	-3.9062	-3.9062	8.5828	5.4793	5.5477	90.0	90.0	90.0
oqmd-15748	box	-3.9053	-3.9053	8.6112	5.488	5.5288	90.0	90.0	90.0
mp-1079649	box	-3.8922	-3.8922	8.6071	5.4625	5.5687	90.0	90.0	90.0
mp-1244971	box	-3.8519	-3.8519	12.191	13.5132	14.0606	96.9	96.7	101.7
A15--beta-W	dynamic	-3.6973	-3.6973	5.0982	5.0982	5.0982	90.0	90.0	90.0
oqmd-1215995	dynamic	-3.6841	-3.6841	4.0321	4.0321	7.4613	90.0	90.0	120.0
mp-1001113	box	-3.6457	-3.6457	3.3117	9.8136	4.361	90.0	90.0	90.0
A2--W--bcc	dynamic	-3.6454	-3.6454	3.2089	3.2089	3.2089	90.0	90.0	90.0
A5--beta-Sn	dynamic	-3.5596	-3.5596	5.4086	5.4086	2.9244	90.0	90.0	90.0
A5--beta-Sn	static	-3.5366	-3.5366	5.1332	5.1332	2.6246	90.0	90.0	90.0
oqmd-1214748	box	-2.7041	-2.7041	3.3512	5.9759	8.6571	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A3--Mg--hcp	dynamic	-4.87	-4.87	2.92	2.92	4.6824	90.0	90.0	120.0
A3--Mg--hcp	box	-4.87	-4.87	2.9199	2.9199	4.6824	90.0	90.0	120.0
oqmd-1215291	box	-4.8683	-4.8683	2.9152	5.0647	4.684	90.0	90.0	90.0
oqmd-1214846	dynamic	-4.8344	-4.8344	10.0256	10.0256	10.0256	90.0	90.0	90.0
oqmd-1216096	dynamic	-4.8332	-4.8332	2.9183	2.9183	21.1793	90.0	90.0	120.0
oqmd-1216096	static	-4.8331	-4.8331	2.9182	2.9182	21.1793	90.0	90.0	120.0
A15--beta-W	dynamic	-4.8311	-4.8311	5.1972	5.1972	5.1972	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.8148	-4.8148	2.9174	2.9174	9.4372	90.0	90.0	120.0
oqmd-1214846	box	-4.8145	-4.8145	10.0243	10.0243	10.0243	90.0	90.0	90.0
mp-1245170	dynamic	-4.79	-4.79	11.6934	12.1158	12.3156	92.5	91.6	90.7
mp-1245006	dynamic	-4.7876	-4.7876	11.6476	12.06	12.411	85.9	89.1	88.9
A2--W--bcc	static	-4.7859	-4.7859	3.2761	3.2761	3.2761	90.0	90.0	90.0
mp-1245164	dynamic	-4.785	-4.785	11.8543	12.1588	12.3951	82.1	82.1	81.6
mp-1245320	dynamic	-4.7807	-4.7807	11.6579	11.981	12.5037	85.7	89.9	88.5
mp-1245320	static	-4.7722	-4.7722	11.5961	12.0417	12.5222	86.1	89.3	89.0
mp-1245164	static	-4.7711	-4.7711	11.9931	12.1048	12.3303	83.0	80.4	82.6
mp-1244924	dynamic	-4.7707	-4.7707	11.6953	11.9247	12.5674	86.6	89.3	86.8
mp-1245006	static	-4.7702	-4.7702	11.8316	11.9577	12.3436	85.5	89.1	88.4
mp-72	static	-4.7695	-4.7695	4.593	4.593	2.8617	90.0	90.0	120.0
oqmd-1214935	box	-4.7668	-4.7668	7.0566	7.0566	7.0566	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-4.7607	-4.7607	4.1208	4.1208	4.1208	90.0	90.0	90.0
oqmd-1215915	box	-4.7607	-4.7607	2.9139	2.9139	7.1375	90.0	90.0	120.0
mp-1244924	static	-4.742	-4.742	11.6163	11.9675	12.5709	91.8	90.1	92.4
mp-1245170	static	-4.7349	-4.7349	11.6799	12.0338	12.4495	93.0	91.2	91.6
mp-1245164	box	-4.7118	-4.7118	12.0054	12.0272	12.3174	80.2	83.0	82.8
mp-1245006	box	-4.6962	-4.6962	11.7548	11.9968	12.2567	92.8	91.2	91.9
mp-1245320	box	-4.6917	-4.6917	11.8098	11.8825	12.3106	90.2	91.8	90.7
mp-1244924	box	-4.6633	-4.6633	11.4751	12.1764	12.4418	91.9	91.3	92.8
mp-1245170	box	-4.6532	-4.6532	11.8548	11.8629	12.3711	93.3	91.0	91.4
oqmd-1215113	box	-4.5591	-4.5591	2.9831	4.7127	10.1433	90.0	90.0	90.0
A5--beta-Sn	static	-4.3679	-4.3679	5.1578	5.1578	2.7083	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.8941	-3.8941	2.5301	2.5301	2.5301	90.0	90.0	90.0
oqmd-1216004	box	-3.8917	-3.8917	4.3615	4.3615	4.4856	90.0	90.0	120.0
A7--alpha-As	box	-3.6011	-3.6011	3.55	3.55	9.1376	90.0	90.0	120.0
A4--C--dc	static	-2.7412	-2.7412	6.0786	6.0786	6.0786	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	dynamic	-7.0525	-7.0525	4.9961	4.9961	4.9961	90.0	90.0	90.0
mp-1102811	dynamic	-6.4975	-6.4975	5.0967	5.0967	5.0967	90.0	90.0	90.0
mp-1102811	box	-6.2577	-6.2577	5.1573	5.1573	5.1573	90.0	90.0	90.0
mp-1019097	box	-5.7988	-5.7988	3.2686	3.2686	8.3779	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1217054	dynamic	-6.0191	-6.0191	3.0212	4.7846	4.1899	90.0	90.0	90.0
mp-1217054	box	-5.9437	-5.9437	3.0933	4.3976	4.9471	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-5.7115	-5.7115	4.7374	4.7374	4.7374	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1094034	dynamic	-6.9367	-6.9367	2.9848	2.9848	15.7153	90.0	90.0	120.0
mp-1094034	box	-6.9008	-6.9008	2.9932	2.9932	15.611	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
D0_3--BiF3	dynamic	-6.5075	-6.5075	4.9726	4.9726	4.9726	90.0	90.0	90.0
A15--Cr3Si	static	-5.6467	-5.6467	4.199	4.199	4.199	90.0	90.0	90.0
L1_2--AuCu3	static	-5.6116	-5.6116	3.1247	3.1247	3.1247	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1219306	dynamic	-5.8632	-5.8632	7.3925	7.3925	7.7069	90.0	90.0	120.0
mp-1219306	static	-5.1985	-5.1985	9.4396	9.4396	7.8443	90.0	90.0	120.0
mp-1219306	box	-4.4988	-4.4988	9.6063	9.6063	9.5847	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	static	-4.2876	-4.2876	3.2474	3.2474	3.2474	90.0	90.0	90.0
D0_3--BiF3	dynamic	-4.2417	-4.2417	4.9644	4.9644	4.9644	90.0	90.0	90.0
A15--Cr3Si	box	-4.2196	-4.2196	4.2819	4.2819	4.2819	90.0	90.0	90.0
mp-1208199	box	-4.1612	-4.1612	2.9855	9.7518	4.2269	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1217090	dynamic	-7.0162	-7.0162	2.9916	2.9916	59.5487	90.0	90.0	120.0
mp-27919	dynamic	-7.0121	-7.0121	5.9928	5.9928	14.8712	90.0	90.0	120.0
mp-27919	box	-7.0029	-7.0029	6.0053	6.0053	15.0013	90.0	90.0	120.0
mp-1217090	box	-6.9825	-6.9825	2.9982	2.9982	59.8847	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	static	-4.728	-4.728	3.5662	3.5662	3.5662	90.0	90.0	90.0
A15--Cr3Si	static	-4.29	-4.29	4.5563	4.5563	4.5563	90.0	90.0	90.0
D0_3--BiF3	static	-4.2462	-4.2462	5.8308	5.8308	5.8308	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
B1--NaCl--rock-salt	dynamic	-7.099	-7.099	4.3301	4.3301	4.3301	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-6.3592	-6.3592	4.5235	4.5235	4.5235	90.0	90.0	90.0
B2--CsCl	dynamic	-5.9953	-5.9953	2.7737	2.7737	2.7737	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1217106	dynamic	-6.9939	-6.9939	2.957	2.957	14.9046	90.0	90.0	120.0
mp-1217106	box	-6.9925	-6.9925	2.9565	2.9565	15.0145	90.0	90.0	120.0
mp-10721	dynamic	-6.9897	-6.9897	8.4299	8.4299	8.4299	90.0	90.0	90.0
mp-10721	box	-6.9714	-6.9714	8.4936	8.4936	8.4936	90.0	90.0	90.0
C1--CaF2--fluorite	static	-5.9536	-5.9536	5.1617	5.1617	5.1617	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
D0_3--BiF3	dynamic	-4.8298	-4.8298	5.9355	5.9355	5.9355	90.0	90.0	90.0
A15--Cr3Si	static	-4.6518	-4.6518	4.6963	4.6963	4.6963	90.0	90.0	90.0
L1_2--AuCu3	static	-4.5602	-4.5602	3.7146	3.7146	3.7146	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-5.7077	-5.7077	3.8698	3.8698	3.8698	90.0	90.0	90.0
D0_3--BiF3	dynamic	-5.5236	-5.5236	6.1122	6.1122	6.1122	90.0	90.0	90.0
A15--Cr3Si	dynamic	-5.4072	-5.4072	4.9239	4.9239	4.9239	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
B2--CsCl	dynamic	-6.7338	-6.7338	3.0703	3.0703	3.0703	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-5.8426	-5.8426	4.9023	4.9023	4.9023	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-4.2141	-4.2141	5.7842	5.7842	5.7842	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	dynamic	-5.9492	-5.9492	4.9506	4.9506	4.9506	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-5.8694	-5.8694	3.9184	3.9184	3.9184	90.0	90.0	90.0
D0_3--BiF3	static	-5.7691	-5.7691	6.1611	6.1611	6.1611	90.0	90.0	90.0