× 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.

× Updated! Potentials that share interactions are now listed as related models.

2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al

Citation: D. Farkas, and A. Caro (2020), "Model interatomic potentials for Fe–Ni–Cr–Co–Al high-entropy alloys", Journal of Materials Research, 35, 3031-3040. DOI: 10.1557/jmr.2020.294.

Abstract: A set of embedded atom model (EAM) interatomic potentials was developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe–Ni–Cr–Co–Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from our previous work for Fe–Ni–Cr–Co–Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218–3225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference. The potentials are utilized to predict the relative stability of FCC quinary mixtures, as well as ordered L1₂ and B2 phases as a function of Al content. These predictions are in qualitative agreement with experiments. This interatomic potential set is developed to resemble but not model precisely the properties of this complex system, aiming at providing a tool to explore the consequences of the addition of a large size-misfit component into a high entropy mixture that develops multiphase microstructures.

LAMMPS pair_style eam/alloy (2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1)

See Computed Properties
Notes: This file was sent by Diana Farkas (Virginia Tech) on 27 Oct. 2020 and posted with her permission.
File(s):

FeNiCrCoAl-heaweight.setfl

Implementation Information

This page displays computed properties for the 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 implementation of the 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al potential. Computed values for other implementations can be seen by clicking on the links below:

2020--Farkas-D--Fe-Ni-Cr-Co-Al--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

2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2020--Farkas-D--Fe-Ni-Cr-Co-Al--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

2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1/EvsR.Al

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:

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 = 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	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A1--Cu--fcc	dynamic	-8.4633	-8.4633	6.5475	6.5475	6.5475	90.0	90.0	90.0
A3--Mg--hcp	static	-8.4633	-8.4633	4.6298	4.6298	7.5604	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-8.4633	-8.4633	4.6298	4.6298	15.1208	90.0	90.0	120.0
A2--W--bcc	static	-3.8629	-3.8629	5.2222	5.2222	5.2222	90.0	90.0	90.0
A15--beta-W	dynamic	-3.4196	-3.4196	5.09	5.09	5.09	90.0	90.0	90.0
oqmd-1214859	static	-3.383	-3.383	6.9936	6.9936	6.9936	90.0	90.0	90.0
oqmd-1214859	box	-3.3823	-3.3823	6.999	6.999	6.999	90.0	90.0	90.0
oqmd-1214770	dynamic	-3.3743	-3.3743	9.979	9.979	9.979	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-3.36	-3.36	4.05	4.05	4.05	90.0	90.0	90.0
oqmd-1214770	box	-3.3564	-3.3564	10.0012	10.0012	10.0012	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.3516	-3.3516	2.8258	2.8258	9.775	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.3513	-3.3513	2.8133	2.8133	4.9678	90.0	90.0	120.0
mp-1245307	dynamic	-3.3057	-3.3057	11.6483	12.3039	12.3939	89.2	85.5	89.2
mp-1245152	dynamic	-3.3028	-3.3028	11.7822	12.2087	12.6145	93.2	91.6	96.9
mp-1245067	dynamic	-3.3007	-3.3007	11.8768	12.3189	12.4925	91.6	98.4	93.2
mp-1245129	dynamic	-3.2986	-3.2986	11.7744	12.3355	12.5534	96.2	92.9	95.9
mp-1244953	dynamic	-3.2975	-3.2975	12.1323	12.3613	12.3788	85.9	77.5	83.8
A2--W--bcc	static	-3.257	-3.257	3.2293	3.2293	3.2293	90.0	90.0	90.0
mp-1245129	box	-3.244	-3.244	11.8315	12.3278	12.4787	94.0	92.7	96.0
mp-1244953	box	-3.2369	-3.2369	12.1591	12.1609	12.4357	81.0	87.3	87.8
oqmd-1215037	static	-3.2335	-3.2335	2.8025	4.9883	11.514	90.0	90.0	90.0
mp-1245307	box	-3.2328	-3.2328	12.0592	12.284	12.3296	91.0	92.7	93.4
mp-1245152	box	-3.2283	-3.2283	12.0294	12.3109	12.356	92.4	91.7	96.3
mp-1245067	box	-3.2213	-3.2213	12.0629	12.4341	12.4895	92.7	97.4	93.9
A15--beta-W	static	-3.199	-3.199	8.2833	8.2833	8.2833	90.0	90.0	90.0
oqmd-1214681	dynamic	-3.1054	-3.1054	4.6936	7.9686	4.7852	90.0	90.0	90.0
oqmd-1214681	box	-3.0968	-3.0968	4.4864	8.4037	4.5539	90.0	90.0	90.0
A5--beta-Sn	static	-3.0224	-3.0224	5.6385	5.6385	2.8393	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-2.9528	-2.9528	2.8362	2.8362	2.8362	90.0	90.0	90.0
mp-1239196	box	-2.8346	-2.8346	3.9274	3.9274	12.8587	90.0	90.0	90.0
oqmd-1215928	box	-2.6062	-2.6062	4.689	4.689	5.4507	90.0	90.0	120.0
A4--C--dc	static	-2.4771	-2.4771	6.0977	6.0977	6.0977	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.9358	-0.9358	4.6244	4.6244	4.6244	90.0	90.0	90.0
A4--C--dc	dynamic	-0.2144	-0.2144	10.6552	10.6552	10.6552	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-0.0002	-0.0002	5.6822	5.6822	18.5581	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-0.0002	-0.0002	5.6822	5.6822	9.279	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.0002	-0.0002	8.0359	8.0359	8.0359	90.0	90.0	90.0
A2--W--bcc	static	-0.0001	-0.0001	6.5613	6.5613	6.5613	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-0.0001	-0.0001	5.6822	5.6822	5.6822	90.0	90.0	90.0
A5--beta-Sn	static	-0.0001	-0.0001	10.958	10.958	6.0247	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.0001	-0.0001	10.8328	10.8328	6.8712	90.0	90.0	90.0
A4--C--dc	dynamic	-0.0001	-0.0001	13.1226	13.1226	13.1226	90.0	90.0	90.0
A6--In--bct	static	-0.0001	-0.0001	5.6823	5.6823	8.52	90.0	90.0	90.0
A15--beta-W	dynamic	-0.0	-0.0	11.3645	11.3645	11.3645	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	0.0	0.0	7.8801	7.8801	7.8801	90.0	90.0	90.0
A6--In--bct	dynamic	0.0	0.0	7.5581	7.5581	8.52	90.0	90.0	90.0
A2--W--bcc	dynamic	0.0	0.0	8.3437	8.3437	8.3437	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-1214901	dynamic	-3.7875	-3.7875	4.8319	6.9385	8.8312	90.0	102.9	91.3
mp-1214901	box	-3.754	-3.754	4.8966	6.7437	9.1594	88.8	74.7	84.3

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-30751	box	-3.5789	-3.5789	8.5073	12.99	15.2325	90.0	90.0	90.0
mp-1198336	box	-3.5706	-3.5706	8.5372	12.9889	15.1919	90.0	90.0	90.0
oqmd-684912	box	-3.5394	-3.5394	8.469	13.0845	15.3404	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-1229050	dynamic	-3.6707	-3.6707	13.2417	4.1216	15.4791	90.0	106.1	90.0
mp-1229050	box	-3.6161	-3.6161	12.9824	4.2479	16.0436	90.0	106.5	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-1215090	dynamic	-3.638	-3.638	16.3808	8.1511	13.1284	90.0	108.5	90.0
mp-1215090	box	-3.5712	-3.5712	15.9037	8.4483	13.0588	90.0	107.7	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	-3.5631	-3.5631	6.0029	6.0029	6.0029	90.0	90.0	90.0
oqmd-1231465	box	-3.209	-3.209	6.3252	6.3252	2.6601	90.0	90.0	90.0
oqmd-1238125	static	-2.0237	-2.0237	11.222	11.222	11.222	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.7775	-0.7775	10.6905	10.6905	10.6905	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0	-0.0	13.1525	13.1525	13.1525	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)
oqmd-425542	box	-3.6026	-3.6026	6.3774	6.3774	12.9546	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)
L2_1--AlCu2Mn--heusler	dynamic	-3.9346	-3.9346	6.0379	6.0379	6.0379	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.4977	-0.4977	10.4451	10.4451	10.4451	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0	13.3935	13.3935	13.3935	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.3225	14.3225	14.3225	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)
L2_1--AlCu2Mn--heusler	dynamic	-4.0385	-4.0385	6.0414	6.0414	6.0414	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.2335	-0.2335	9.8624	9.8624	9.8624	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.1331	-0.1331	12.3061	12.3061	12.3061	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-1228913	dynamic	-4.0068	-4.0068	3.0226	3.0226	6.038	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-4.0055	-4.0055	6.0414	6.0414	6.0414	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.0572	-0.0572	10.9401	10.9401	10.9401	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0	13.3944	13.3944	13.3944	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.4687	14.4687	14.4687	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	-3.4466	-3.4466	5.9573	5.9573	5.9573	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.528	-0.528	9.445	9.445	9.445	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)
L2_1--AlCu2Mn--heusler	dynamic	-3.9148	-3.9148	6.0238	6.0238	6.0238	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.2922	-0.2922	9.7052	9.7052	9.7052	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.1342	-0.1342	12.3105	12.3105	12.3105	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)
L2_1--AlCu2Mn--heusler	dynamic	-3.8882	-3.8882	6.0038	6.0038	6.0038	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	-3.4902	-3.4902	6.0028	6.0028	6.0028	90.0	90.0	90.0
oqmd-1231472	box	-3.2781	-3.2781	6.4665	6.4665	2.6435	90.0	90.0	90.0
oqmd-1239779	box	-2.2521	-2.2521	11.226	11.226	11.226	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.2125	-0.2125	12.2911	12.2911	12.2911	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.1285	-0.1285	9.8503	9.8503	9.8503	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)
oqmd-425550	box	-3.5915	-3.5915	6.2781	6.2781	13.3153	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)
L2_1--AlCu2Mn--heusler	dynamic	-3.9889	-3.9889	6.0088	6.0088	6.0088	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.1495	-0.1495	12.2994	12.2994	12.2994	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.1316	-0.1316	9.8611	9.8611	9.8611	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	-3.5298	-3.5298	5.9694	5.9694	5.9694	90.0	90.0	90.0
oqmd-1231494	box	-3.1578	-3.1578	6.3025	6.3025	2.6908	90.0	90.0	90.0
oqmd-1239581	static	-2.0797	-2.0797	11.2464	11.2464	11.2464	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)
oqmd-425572	box	-3.5311	-3.5311	6.452	6.452	12.6687	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	-3.7179	-3.7179	6.0807	6.0807	6.0807	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.6122	-3.6122	4.8442	4.8442	4.8442	90.0	90.0	90.0
oqmd-324802	static	-3.6101	-3.6101	5.6662	5.6662	4.3643	90.0	90.0	120.0
oqmd-324802	box	-3.5976	-3.5976	5.6317	5.6317	4.4102	90.0	90.0	120.0
L1_2--AuCu3	static	-3.5799	-3.5799	3.9991	3.9991	3.9991	90.0	90.0	90.0
mp-1228607	dynamic	-3.5674	-3.5674	17.2485	4.1768	8.2452	90.0	117.3	90.0
mp-1228607	box	-3.5165	-3.5165	17.5579	4.2612	8.0036	90.0	115.4	90.0
L1_2--AuCu3	dynamic	-2.705	-2.705	6.5946	6.5946	6.5946	90.0	90.0	90.0
A15--Cr3Si	static	-2.1132	-2.1132	8.2648	8.2648	8.2648	90.0	90.0	90.0
D0_3--BiF3	static	-1.6894	-1.6894	10.5096	10.5096	10.5096	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0001	-0.0001	8.0449	8.0449	8.0449	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0001	-0.0001	13.1373	13.1373	13.1373	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0	-0.0	11.3645	11.3645	11.3645	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	-3.5829	-3.5829	4.9522	4.9522	4.9522	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.5246	-3.5246	6.1388	6.1388	6.1388	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.5183	-3.5183	3.9245	3.9245	3.9245	90.0	90.0	90.0
L1_2--AuCu3	static	-2.9497	-2.9497	6.5629	6.5629	6.5629	90.0	90.0	90.0
D0_3--BiF3	static	-1.3919	-1.3919	10.4367	10.4367	10.4367	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0	-0.0	11.3645	11.3645	11.3645	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0	-0.0	8.2	8.2	8.2	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.0	13.3905	13.3905	13.3905	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	14.3648	14.3648	14.3648	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	9.5576	9.5576	9.5576	90.0	90.0	90.0
A15--Cr3Si	static	0.0332	0.0332	9.3779	9.3779	9.3779	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)
oqmd-297859	dynamic	-3.6995	-3.6995	3.8985	3.8985	7.5167	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.6656	-3.6656	4.8951	4.8951	4.8951	90.0	90.0	90.0
oqmd-322212	static	-3.6642	-3.6642	5.5373	5.5373	4.6605	90.0	90.0	120.0
oqmd-322212	box	-3.6622	-3.6622	5.5202	5.5202	4.6817	90.0	90.0	120.0
mp-984873	box	-3.6618	-3.6618	5.5186	5.5186	4.6836	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-3.649	-3.649	3.8987	3.8987	3.8987	90.0	90.0	90.0
D0_3--BiF3	static	-3.6289	-3.6289	6.1961	6.1961	6.1961	90.0	90.0	90.0
D0_3--BiF3	static	-0.3726	-0.3726	9.606	9.606	9.606	90.0	90.0	90.0
A15--Cr3Si	box	-0.3268	-0.3268	7.614	7.614	7.614	90.0	90.0	90.0
L1_2--AuCu3	box	-0.2891	-0.2891	6.0178	6.0178	6.0178	90.0	90.0	90.0
D0_3--BiF3	static	-0.1304	-0.1304	12.3098	12.3098	12.3098	90.0	90.0	90.0
L1_2--AuCu3	static	-0.1289	-0.1289	7.618	7.618	7.618	90.0	90.0	90.0
A15--Cr3Si	static	-0.1164	-0.1164	9.6231	9.6231	9.6231	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0	-0.0	11.3645	11.3645	11.3645	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	-3.6582	-3.6582	4.8878	4.8878	4.8878	90.0	90.0	90.0
oqmd-297529	dynamic	-3.6528	-3.6528	3.9029	3.9029	7.3018	90.0	90.0	90.0
D0_3--BiF3	static	-3.6219	-3.6219	6.0863	6.0863	6.0863	90.0	90.0	90.0
oqmd-10517	dynamic	-3.6074	-3.6074	6.7698	7.7447	4.8166	90.0	90.0	90.0
oqmd-319958	static	-3.5879	-3.5879	5.5569	5.5569	4.4675	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-3.5801	-3.5801	3.8974	3.8974	3.8974	90.0	90.0	90.0
oqmd-319958	box	-3.5792	-3.5792	5.5049	5.5049	4.5173	90.0	90.0	120.0
oqmd-10517	box	-3.5679	-3.5679	6.6081	7.7908	4.9074	90.0	90.0	90.0
mp-622209	box	-3.5671	-3.5671	6.6017	7.7877	4.9147	90.0	90.0	90.0
D0_3--BiF3	box	-0.114	-0.114	10.8705	10.8705	10.8705	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0	-0.0	11.3645	11.3645	11.3645	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0	-0.0	8.2005	8.2005	8.2005	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.0	13.3914	13.3914	13.3914	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	9.6163	9.6163	9.6163	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	14.3608	14.3608	14.3608	90.0	90.0	90.0
D0_3--BiF3	box	0.0	0.0	13.3959	13.3959	13.3959	90.0	90.0	90.0
L1_2--AuCu3	box	0.0	0.0	8.2033	8.2033	8.2033	90.0	90.0	90.0
L1_2--AuCu3	box	0.0522	0.0522	6.7461	6.7461	6.7461	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)
oqmd-18699	dynamic	-3.7344	-3.7344	4.215	4.215	5.1829	90.0	90.0	120.0
oqmd-18699	box	-3.7296	-3.7296	4.2119	4.2119	5.1624	90.0	90.0	120.0
mp-1057	box	-3.7295	-3.7295	4.212	4.212	5.1596	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)
mp-16514	dynamic	-4.0334	-4.0334	7.0891	7.2609	3.7348	90.0	90.0	90.0
oqmd-10518	box	-4.0203	-4.0203	7.0743	7.1871	3.8471	90.0	90.0	90.0
mp-16514	box	-4.0198	-4.0198	7.0743	7.1852	3.8517	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-1228713	dynamic	-4.1368	-4.1368	3.5676	3.5676	17.6106	90.0	90.0	90.0
mp-1228713	box	-4.1341	-4.1341	3.576	3.576	17.5473	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)
oqmd-10519	dynamic	-3.8064	-3.8064	11.9415	11.9415	11.9415	90.0	90.0	90.0
mp-16515	box	-3.8037	-3.8037	11.9188	11.9188	11.9188	90.0	90.0	90.0
oqmd-10519	box	-3.8036	-3.8036	11.9184	11.9184	11.9184	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)
oqmd-5772	box	-3.6823	-3.6823	8.1359	8.1359	7.7881	90.0	90.0	120.0
mp-196	box	-3.6805	-3.6805	8.1421	8.1421	7.7784	90.0	90.0	120.0
oqmd-19163	box	-3.6803	-3.6803	8.1455	8.1455	7.7718	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)
mp-570001	box	-3.4973	-3.4973	7.6617	6.5447	9.2655	90.0	90.0	90.0
oqmd-27782	box	-3.4971	-3.4971	7.6699	6.5507	9.2358	90.0	90.0	90.0
oqmd-19338	box	-3.4971	-3.4971	7.6724	6.5492	9.2301	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)
oqmd-21530	box	-3.7236	-3.7236	9.1962	9.1962	9.1962	90.0	90.0	90.0
mp-1193259	box	-3.723	-3.723	9.1985	9.1985	9.1985	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-16488	dynamic	-3.519	-3.519	6.4799	6.6559	8.5878	90.0	97.9	90.0
oqmd-10412	dynamic	-3.519	-3.519	6.4798	6.6559	8.5878	90.0	97.9	90.0
oqmd-10412	box	-3.4731	-3.4731	6.4355	6.5463	8.8089	90.0	97.2	90.0
mp-16488	box	-3.473	-3.473	6.4351	6.544	8.816	90.0	97.2	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-1228742	box	-3.5487	-3.5487	7.9144	12.4572	15.9949	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)
oqmd-27783	dynamic	-3.5387	-3.5387	6.4608	6.7108	8.6517	90.0	97.9	90.0
mp-1191778	dynamic	-3.5387	-3.5387	6.4607	6.7109	8.6517	90.0	97.9	90.0
oqmd-27783	box	-3.4908	-3.4908	6.4171	6.5917	8.9202	90.0	96.6	90.0
mp-1191778	box	-3.4905	-3.4905	6.4227	6.5826	8.9207	90.0	96.6	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	-4.0547	-4.0547	3.0355	3.0355	3.0355	90.0	90.0	90.0
oqmd-1227979	box	-3.8034	-3.8034	4.027	2.7915	4.8236	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.3505	-3.3505	4.8282	4.8282	4.8282	90.0	90.0	90.0
B2--CsCl	box	-3.0805	-3.0805	2.4693	2.4693	2.4693	90.0	90.0	90.0
L1_0--AuCu	box	-3.0561	-3.0561	2.3903	2.3903	2.6206	90.0	90.0	90.0
oqmd-1224493	box	-3.0413	-3.0413	4.3542	4.3542	4.9136	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-2.578	-2.578	5.845	5.845	5.845	90.0	90.0	90.0
B2--CsCl	dynamic	-1.5375	-1.5375	5.2787	5.2787	5.2787	90.0	90.0	90.0
L1_0--AuCu	dynamic	-1.5147	-1.5147	5.1746	5.1746	5.664	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.479	-0.479	9.2192	9.2192	9.2192	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.12	-0.12	10.5619	10.5619	10.5619	90.0	90.0	90.0
L1_0--AuCu	static	-0.0001	-0.0001	5.9108	5.9108	7.7373	90.0	90.0	90.0
B2--CsCl	static	-0.0001	-0.0001	6.5762	6.5762	6.5762	90.0	90.0	90.0
L1_0--AuCu	box	-0.0001	-0.0001	5.9087	5.9087	7.7405	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0	-0.0	11.3904	11.3904	11.3904	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0	-0.0	13.1525	13.1525	13.1525	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	0.0	7.2657	7.2657	10.7555	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	0.0	8.459	8.459	8.459	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	static	-3.5213	-3.5213	5.821	5.821	5.821	90.0	90.0	90.0
oqmd-1238124	dynamic	-1.9241	-1.9241	11.7482	11.7482	11.7482	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.2985	-0.2985	10.4682	10.4682	10.4682	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0	-0.0	13.1525	13.1525	13.1525	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)
L2_1--AlCu2Mn--heusler	dynamic	-4.1324	-4.1324	5.9572	5.9572	5.9572	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.67	-0.67	10.5379	10.5379	10.5379	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0	13.3939	13.3939	13.3939	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.2848	14.2848	14.2848	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)
L2_1--AlCu2Mn--heusler	static	-4.1975	-4.1975	5.9521	5.9521	5.9521	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.1565	-0.1565	11.8125	11.8125	11.8125	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0825	0.0825	8.9983	8.9983	8.9983	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-1214822	dynamic	-4.189	-4.189	3.6059	3.6059	7.2091	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-4.1826	-4.1826	5.9507	5.9507	5.9507	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-2.2394	-2.2394	4.6746	4.6746	4.6746	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.1588	-0.1588	10.4899	10.4899	10.4899	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0	13.3944	13.3944	13.3944	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.4824	14.4824	14.4824	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	-4.2234	-4.2234	5.9836	5.9836	5.9836	90.0	90.0	90.0
oqmd-303718	dynamic	-4.1869	-4.1869	3.6077	3.6077	7.1486	90.0	90.0	90.0
mp-1080667	dynamic	-4.1487	-4.1487	5.1392	5.1392	4.2957	90.0	90.0	120.0
mp-1080667	box	-4.1483	-4.1483	5.1359	5.1359	4.2981	90.0	90.0	120.0
oqmd-321396	box	-4.1475	-4.1475	5.1345	5.1345	4.2995	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-4.114	-4.114	3.6236	3.6236	3.6236	90.0	90.0	90.0
A15--Cr3Si	static	-4.0296	-4.0296	4.7694	4.7694	4.7694	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.0182	-4.0182	4.4605	4.4605	4.4605	90.0	90.0	90.0
A15--Cr3Si	static	-0.0511	-0.0511	8.3249	8.3249	8.3249	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.001	-0.001	7.9635	7.9635	7.9635	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0007	-0.0007	13.0044	13.0044	13.0044	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0004	-0.0004	11.19	11.19	11.19	90.0	90.0	90.0
A15--Cr3Si	static	0.0031	0.0031	9.8542	9.8542	9.8542	90.0	90.0	90.0
L1_2--AuCu3	box	0.0246	0.0246	7.1801	7.1801	7.1801	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-1228933	dynamic	-4.0619	-4.0619	2.5884	2.5884	30.841	90.0	90.0	120.0
mp-1228933	box	-4.0554	-4.0554	2.5825	2.5825	30.7637	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)
L2_1--AlCu2Mn--heusler	static	-4.0359	-4.0359	5.8621	5.8621	5.8621	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2326	-0.2326	10.2923	10.2923	10.2923	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)
L2_1--AlCu2Mn--heusler	dynamic	-4.2528	-4.2528	5.75	5.75	5.75	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.389	-0.389	10.8617	10.8617	10.8617	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.3406	-0.3406	12.1964	12.1964	12.1964	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)
oqmd-959934	box	-3.6347	-3.6347	5.7677	5.7677	5.7677	90.0	90.0	90.0
oqmd-859244	static	-3.6083	-3.6083	5.7704	5.7704	5.7704	90.0	90.0	90.0
oqmd-941101	static	-3.5249	-3.5249	5.7769	5.7769	5.7769	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)
L2_1--AlCu2Mn--heusler	static	-4.1543	-4.1543	5.8412	5.8412	5.8412	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-1228972	dynamic	-4.317	-4.317	3.5548	3.5548	7.0784	90.0	90.0	90.0
mp-1228972	box	-4.317	-4.317	3.5549	3.5549	7.0783	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	-3.8169	-3.8169	3.0049	3.0049	3.0049	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.1972	-3.1972	5.0183	5.0183	5.0183	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.5985	-2.5985	5.7021	5.7021	5.7021	90.0	90.0	90.0
B2--CsCl	box	-0.4266	-0.4266	4.852	4.852	4.852	90.0	90.0	90.0
L1_0--AuCu	static	-0.3859	-0.3859	4.611	4.611	5.6756	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	static	-3.431	-3.431	5.7293	5.7293	5.7293	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0463	0.0463	11.2625	11.2625	11.2625	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)
L2_1--AlCu2Mn--heusler	static	-4.0265	-4.0265	5.8313	5.8313	5.8313	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.4196	-0.4196	9.0701	9.0701	9.0701	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.1099	-0.1099	12.2036	12.2036	12.2036	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)
L2_1--AlCu2Mn--heusler	static	-4.0182	-4.0182	5.7665	5.7665	5.7665	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	-3.974	-3.974	3.6129	3.6129	3.6129	90.0	90.0	90.0
D0_3--BiF3	static	-3.9588	-3.9588	5.8194	5.8194	5.8194	90.0	90.0	90.0
A15--Cr3Si	static	-3.9376	-3.9376	4.6877	4.6877	4.6877	90.0	90.0	90.0
A15--Cr3Si	static	0.0087	0.0087	8.7977	8.7977	8.7977	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)
L2_1--AlCu2Mn--heusler	dynamic	-4.1336	-4.1336	5.7217	5.7217	5.7217	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2994	-0.2994	12.2438	12.2438	12.2438	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2528	-0.2528	10.3975	10.3975	10.3975	90.0	90.0	90.0

Elastic Constants Predictions

Static elastic constants are displayed for the unique structures identified in Crystal Structure Predictions above. The values displayed here are obtained by measuring the change in virial stresses due to applying small strains to the relaxed crystals. The initial structure and the strained states are all relaxed using force minimization.

The calculation method used is available as the iprPy elastic_constants_static calculation method.

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.
The elastic constants have been computed for a variety of strains, and in some cases for slightly different lattice constant values. The static nature of this calculation can give poor predictions if the evaluated states straddle a functional discontinuity in the potential's third derivative. Be sure to compare the elastic constants for the different strains (positive and negative).
NIST disclaimer

Version Information:

2019-08-07. Data added.

Composition:

Prototype:

a₀:

strain:

Download raw data

Cij in GPa:

113.677	61.454	61.454	0.0	0.0	0.0
61.454	113.677	61.454	0.0	0.0	0.0
61.454	61.454	113.677	0.0	0.0	0.0
0.0	-0.0	0.0	31.718	-0.0	0.0
0.0	-0.0	0.0	0.0	31.718	0.0
0.0	-0.0	0.0	0.0	0.0	31.718

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_0--AuCu	dynamic	-4.0322	-4.0322	2.8887	2.8887	3.3684	90.0	90.0	90.0
B2--CsCl	static	-4.0065	-4.0065	3.0313	3.0313	3.0313	90.0	90.0	90.0
oqmd-1217520	box	-4.0063	-4.0063	4.2784	3.0441	4.2817	90.0	90.0	90.0
mp-985578	box	-3.3916	-3.3916	2.6959	2.6959	4.9043	90.0	90.0	120.0
B1--NaCl--rock-salt	static	-3.3652	-3.3652	4.8979	4.8979	4.8979	90.0	90.0	90.0
oqmd-1224500	box	-3.0156	-3.0156	4.3842	4.3842	4.9513	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-2.7499	-2.7499	5.9006	5.9006	5.9006	90.0	90.0	90.0
L1_0--AuCu	static	-0.8448	-0.8448	3.687	3.687	7.9175	90.0	90.0	90.0
L1_0--AuCu	static	-0.3814	-0.3814	5.117	5.117	6.9505	90.0	90.0	90.0
B2--CsCl	dynamic	-0.3167	-0.3167	6.1464	6.1464	6.1464	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.3145	-0.3145	10.5501	10.5501	10.5501	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.3095	-0.3095	11.9842	11.9842	11.9842	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-0.2378	-0.2378	9.933	9.933	9.933	90.0	90.0	90.0
B2--CsCl	box	-0.2249	-0.2249	5.1229	5.1229	5.1229	90.0	90.0	90.0
L1_0--AuCu	box	-0.1732	-0.1732	4.5485	4.5485	5.8681	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-985579	static	-4.0993	-4.0993	4.1466	4.1466	2.6212	90.0	90.0	120.0
oqmd-10460	static	-4.0147	-4.0147	6.8855	6.8855	6.8855	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.3886	-3.3886	5.7129	5.7129	5.7129	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.4081	-0.4081	11.9877	11.9877	11.9877	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.3918	-0.3918	10.598	10.598	10.598	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)
L2_1--AlCu2Mn--heusler	dynamic	-4.2168	-4.2168	5.691	5.691	5.691	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.3195	-0.3195	11.9718	11.9718	11.9718	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.291	-0.291	10.6531	10.6531	10.6531	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)
oqmd-301128	dynamic	-4.2605	-4.2605	3.834	3.834	6.9993	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.2128	-4.2128	3.733	3.733	3.733	90.0	90.0	90.0
oqmd-318932	dynamic	-4.2018	-4.2018	5.3358	5.3358	4.1578	90.0	90.0	120.0
oqmd-318932	box	-4.197	-4.197	5.3555	5.3555	4.15	90.0	90.0	120.0
D0_3--BiF3	static	-4.1562	-4.1562	5.8184	5.8184	5.8184	90.0	90.0	90.0
A15--Cr3Si	static	-4.1125	-4.1125	4.7915	4.7915	4.7915	90.0	90.0	90.0
A15--Cr3Si	box	-0.33	-0.33	8.9723	8.9723	8.9723	90.0	90.0	90.0
L1_2--AuCu3	box	-0.0135	-0.0135	7.955	7.955	7.955	90.0	90.0	90.0
D0_3--BiF3	box	-0.009	-0.009	12.9905	12.9905	12.9905	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0019	-0.0019	11.2997	11.2997	11.2997	90.0	90.0	90.0
L1_2--AuCu3	static	0.7364	0.7364	6.2409	6.2409	6.2409	90.0	90.0	90.0
D0_3--BiF3	static	0.8974	0.8974	10.9528	10.9528	10.9528	90.0	90.0	90.0
D0_3--BiF3	static	2.4604	2.4604	8.8719	8.8719	8.8719	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)
L2_1--AlCu2Mn--heusler	static	-4.1404	-4.1404	5.8299	5.8299	5.8299	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.3391	-0.3391	9.2386	9.2386	9.2386	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0044	0.0044	12.1964	12.1964	12.1964	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)
oqmd-325571	static	-3.9832	-3.9832	2.5353	2.5353	11.9072	90.0	90.0	120.0
B2--CsCl	dynamic	-3.9594	-3.9594	3.0023	3.0023	3.0023	90.0	90.0	90.0
L1_0--AuCu	box	-3.4857	-3.4857	2.1988	2.1988	3.5664	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.3326	-3.3326	4.9977	4.9977	4.9977	90.0	90.0	90.0
oqmd-1224522	box	-3.0374	-3.0374	4.3454	4.3454	4.97	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-2.6717	-2.6717	5.758	5.758	5.758	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-1025044	dynamic	-4.0694	-4.0694	3.9659	3.9659	4.7675	90.0	90.0	120.0
C1--CaF2--fluorite	static	-3.537	-3.537	5.7108	5.7108	5.7108	90.0	90.0	90.0
oqmd-1239580	static	-1.8001	-1.8001	11.4653	11.4653	11.4653	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)
oqmd-298875	dynamic	-4.2384	-4.2384	3.5673	3.5673	7.1787	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.1935	-4.1935	3.5745	3.5745	3.5745	90.0	90.0	90.0
mp-1183232	dynamic	-4.1772	-4.1772	5.0613	5.0613	4.2152	90.0	90.0	120.0
oqmd-318597	box	-4.1771	-4.1771	5.0606	5.0606	4.2172	90.0	90.0	120.0
mp-1183232	box	-4.1768	-4.1768	5.0602	5.0602	4.2186	90.0	90.0	120.0
oqmd-18711	box	-4.1669	-4.1669	3.6745	3.6745	3.0711	90.0	90.0	90.0
D0_3--BiF3	static	-4.1383	-4.1383	5.7057	5.7057	5.7057	90.0	90.0	90.0
A15--Cr3Si	static	-4.0995	-4.0995	4.6219	4.6219	4.6219	90.0	90.0	90.0
A15--Cr3Si	static	0.0015	0.0015	10.4311	10.4311	10.4311	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)
A1--Cu--fcc	dynamic	-4.41	-4.41	3.55	3.55	3.55	90.0	90.0	90.0
A6--In--bct	box	-4.4091	-4.4091	2.5358	2.5358	3.4567	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-4.4086	-4.4086	2.5015	2.5015	4.1901	90.0	90.0	120.0
oqmd-1215229	box	-4.4085	-4.4085	2.4962	4.3413	4.1905	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.4078	-4.4078	2.5058	2.5058	8.2859	90.0	90.0	120.0
mp-1271679	box	-4.3943	-4.3943	2.502	2.502	4.205	90.0	90.0	120.0
A2--W--bcc	static	-4.3305	-4.3305	2.9149	2.9149	2.9149	90.0	90.0	90.0
oqmd-1214873	dynamic	-4.3086	-4.3086	6.2088	6.2088	6.2088	90.0	90.0	90.0
oqmd-1214873	box	-4.3064	-4.3064	6.2131	6.2131	6.2131	90.0	90.0	90.0
mp-669382	box	-4.2824	-4.2824	8.0825	8.0825	9.6855	90.0	90.0	120.0
oqmd-594127	box	-4.2815	-4.2815	8.0927	8.0927	9.6564	90.0	90.0	120.0
oqmd-1214784	box	-4.2658	-4.2658	8.8606	8.8606	8.8606	90.0	90.0	90.0
A15--beta-W	static	-4.2103	-4.2103	4.5758	4.5758	4.5758	90.0	90.0	90.0
oqmd-631034	box	-4.1795	-4.1795	8.6234	8.6234	4.63	90.0	90.0	90.0
mp-1193227	box	-4.178	-4.178	8.6282	8.6282	4.6296	90.0	90.0	90.0
oqmd-1214695	static	-4.0948	-4.0948	2.3741	2.3741	8.4553	90.0	90.0	90.0
oqmd-1214695	box	-4.0872	-4.0872	2.3819	2.3819	8.4006	90.0	90.0	90.0
mp-1072089	static	-4.0793	-4.0793	6.7548	6.7548	6.7548	90.0	90.0	90.0
oqmd-1215051	box	-4.0622	-4.0622	3.3337	8.6177	3.3475	90.0	90.0	90.0
A5--beta-Sn	static	-3.9555	-3.9555	4.4892	4.4892	2.3861	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.6458	-3.6458	2.3299	2.3299	2.3299	90.0	90.0	90.0
A7--alpha-As	box	-2.932	-2.932	3.2947	3.2947	9.7731	90.0	90.0	120.0
A4--C--dc	static	-2.3701	-2.3701	5.6627	5.6627	5.6627	90.0	90.0	90.0
oqmd-1215942	box	-0.949	-0.949	3.095	3.095	4.3103	90.0	90.0	120.0
Ah--alpha-Po--sc	static	-0.433	-0.433	3.8688	3.8688	3.8688	90.0	90.0	90.0
A3--Mg--hcp	static	-0.0028	-0.0028	5.595	5.595	9.1366	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-0.0028	-0.0028	5.595	5.595	18.2732	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.0028	-0.0028	7.9125	7.9125	7.9125	90.0	90.0	90.0
A15--beta-W	static	-0.0022	-0.0022	9.8016	9.8016	9.8016	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.0019	-0.0019	6.4605	6.4605	6.4605	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.0014	-0.0014	5.595	5.595	5.595	90.0	90.0	90.0
A5--beta-Sn	static	-0.0009	-0.0009	10.7888	10.7888	5.9387	90.0	90.0	90.0
A4--C--dc	dynamic	-0.0009	-0.0009	12.9211	12.9211	12.9211	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.0009	-0.0009	10.7808	10.7808	5.9971	90.0	90.0	90.0
A15--beta-W	dynamic	-0.0004	-0.0004	11.19	11.19	11.19	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	0.0591	0.0591	5.1674	5.1674	16.8767	90.0	90.0	120.0
A3--Mg--hcp	box	0.0591	0.0591	5.1674	5.1674	8.4383	90.0	90.0	120.0
A1--Cu--fcc	dynamic	0.0591	0.0591	7.3078	7.3078	7.3078	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	static	-3.6155	-3.6155	5.4809	5.4809	5.4809	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.034	-0.034	10.3048	10.3048	10.3048	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0	-0.0	13.3953	13.3953	13.3953	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	14.8662	14.8662	14.8662	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-1226444	dynamic	-4.1987	-4.1987	12.3129	12.371	4.5913	90.0	90.0	90.0
mp-1226444	box	-4.1896	-4.1896	12.3584	12.4597	4.5758	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	static	-3.523	-3.523	5.6156	5.6156	5.6156	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.289	-0.289	11.7624	11.7624	11.7624	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)
L2_1--AlCu2Mn--heusler	static	-4.2923	-4.2923	5.7168	5.7168	5.7168	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2131	-0.2131	11.7559	11.7559	11.7559	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	box	-3.6535	-3.6535	5.5005	5.5005	5.5005	90.0	90.0	90.0
oqmd-1232456	box	-2.9513	-2.9513	4.9525	4.9525	3.9794	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.0084	-0.0084	10.8484	10.8484	10.8484	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	-4.3572	-4.3572	3.5463	3.5463	3.5463	90.0	90.0	90.0
mp-1087479	dynamic	-4.3522	-4.3522	4.998	4.998	4.1662	90.0	90.0	120.0
mp-1087479	box	-4.3522	-4.3522	4.9983	4.9983	4.1663	90.0	90.0	120.0
mp-1226209	dynamic	-4.3494	-4.3494	2.4948	2.4948	8.3436	90.0	90.0	120.0
mp-1226209	box	-4.3465	-4.3465	2.4958	2.4958	8.3331	90.0	90.0	120.0
D0_3--BiF3	static	-4.2686	-4.2686	5.8045	5.8045	5.8045	90.0	90.0	90.0
A15--Cr3Si	static	-4.1482	-4.1482	4.6138	4.6138	4.6138	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0004	-0.0004	11.19	11.19	11.19	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0003	-0.0003	7.9967	7.9967	7.9967	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0002	-0.0002	13.0586	13.0586	13.0586	90.0	90.0	90.0
A15--Cr3Si	static	0.0022	0.0022	9.736	9.736	9.736	90.0	90.0	90.0
A15--Cr3Si	static	0.0082	0.0082	9.0292	9.0292	9.0292	90.0	90.0	90.0
L1_2--AuCu3	static	0.0535	0.0535	7.2175	7.2175	7.2175	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-1225083	dynamic	-4.4047	-4.4047	2.5233	2.5233	7.0531	90.0	90.0	90.0
mp-1225083	box	-4.4027	-4.4027	2.522	2.522	7.0606	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.3977	-4.3977	3.5553	3.5553	3.5553	90.0	90.0	90.0
D0_3--BiF3	static	-4.3013	-4.3013	5.7954	5.7954	5.7954	90.0	90.0	90.0
A15--Cr3Si	static	-4.1967	-4.1967	4.6026	4.6026	4.6026	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.333	-0.333	9.0121	9.0121	9.0121	90.0	90.0	90.0
L1_2--AuCu3	static	-0.2485	-0.2485	7.1134	7.1134	7.1134	90.0	90.0	90.0
A15--Cr3Si	static	-0.2252	-0.2252	9.4518	9.4518	9.4518	90.0	90.0	90.0
D0_3--BiF3	static	-0.1916	-0.1916	11.7286	11.7286	11.7286	90.0	90.0	90.0
L1_2--AuCu3	static	-0.1583	-0.1583	7.502	7.502	7.502	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0004	-0.0004	11.19	11.19	11.19	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	-4.4193	-4.4193	3.5418	3.5418	3.5418	90.0	90.0	90.0
oqmd-297717	dynamic	-4.4178	-4.4178	3.5435	3.5435	7.0822	90.0	90.0	90.0
oqmd-320326	dynamic	-4.411	-4.411	4.9929	4.9929	4.1703	90.0	90.0	120.0
oqmd-320326	box	-4.4109	-4.4109	4.9934	4.9934	4.1703	90.0	90.0	120.0
mp-1226559	dynamic	-4.4103	-4.4103	2.4948	2.4948	8.3358	90.0	90.0	120.0
mp-1226559	box	-4.41	-4.41	2.4947	2.4947	8.3357	90.0	90.0	120.0
D0_3--BiF3	static	-4.3152	-4.3152	5.8014	5.8014	5.8014	90.0	90.0	90.0
A15--Cr3Si	static	-4.2196	-4.2196	4.5922	4.5922	4.5922	90.0	90.0	90.0
A15--Cr3Si	static	-0.0642	-0.0642	8.9154	8.9154	8.9154	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0004	-0.0004	11.19	11.19	11.19	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0002	-0.0002	8.0038	8.0038	8.0038	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0001	-0.0001	13.0702	13.0702	13.0702	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-1181589	dynamic	-4.3947	-4.3947	5.0724	5.0724	7.052	90.0	90.0	90.0
mp-1181589	box	-4.3941	-4.3941	5.0738	5.0738	7.0526	90.0	90.0	90.0
mp-601848	box	-4.3049	-4.3049	5.7288	5.7288	5.7282	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-1227307	dynamic	-4.2062	-4.2062	8.7259	8.7259	4.6034	90.0	90.0	90.0
mp-1227307	box	-4.2003	-4.2003	8.7554	8.7554	4.5919	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-1096987	static	-3.6176	-3.6176	5.245	5.245	4.8788	90.0	90.0	90.0
mp-1096987	box	-3.5951	-3.5951	5.2785	5.2785	4.8254	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_0--AuCu	dynamic	-4.3035	-4.3035	2.5522	2.5522	3.3699	90.0	90.0	90.0
B2--CsCl	box	-4.2118	-4.2118	2.875	2.875	2.875	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.5908	-3.5908	4.6725	4.6725	4.6725	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.4158	-2.4158	5.5086	5.5086	5.5086	90.0	90.0	90.0
B2--CsCl	dynamic	-0.2001	-0.2001	5.245	5.245	5.245	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.1852	-0.1852	5.1816	5.1816	5.7191	90.0	90.0	90.0
L1_0--AuCu	static	-0.0	-0.0	6.0186	6.0186	7.8822	90.0	90.0	90.0
L1_0--AuCu	box	-0.0	-0.0	6.0187	6.0187	7.882	90.0	90.0	90.0
B2--CsCl	static	-0.0	-0.0	6.6977	6.6977	6.6977	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.0	-0.0	11.6007	11.6007	11.6007	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0	-0.0	13.3953	13.3953	13.3953	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.0	0.0	15.1752	15.1752	15.1752	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.0	0.0	13.1675	13.1675	13.1675	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	0.0	8.5628	8.5628	8.5628	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	0.0	7.2884	7.2884	10.9454	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-1077706	static	-4.0348	-4.0348	6.6644	6.6644	6.6644	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.5658	-3.5658	5.5336	5.5336	5.5336	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0613	-0.0613	10.7525	10.7525	10.7525	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0	-0.0	13.3953	13.3953	13.3953	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	14.8662	14.8662	14.8662	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)
L2_1--AlCu2Mn--heusler	static	-4.2116	-4.2116	5.6709	5.6709	5.6709	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2113	-0.2113	9.8717	9.8717	9.8717	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.1156	-0.1156	12.1961	12.1961	12.1961	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0	13.3952	13.3952	13.3952	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.6633	14.6633	14.6633	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)
L2_1--AlCu2Mn--heusler	static	-4.2173	-4.2173	5.6622	5.6622	5.6622	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.0409	0.0409	10.971	10.971	10.971	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	-4.2521	-4.2521	3.5367	3.5367	3.5367	90.0	90.0	90.0
mp-1025503	dynamic	-4.2447	-4.2447	4.9916	4.9916	4.0567	90.0	90.0	120.0
mp-1025503	box	-4.2423	-4.2423	4.9926	4.9926	4.0484	90.0	90.0	120.0
D0_3--BiF3	static	-4.1687	-4.1687	5.6635	5.6635	5.6635	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.1446	-4.1446	4.536	4.536	4.536	90.0	90.0	90.0
A15--Cr3Si	static	-0.2256	-0.2256	8.37	8.37	8.37	90.0	90.0	90.0
L1_2--AuCu3	static	-0.1967	-0.1967	6.5239	6.5239	6.5239	90.0	90.0	90.0
D0_3--BiF3	box	-0.0976	-0.0976	9.9841	9.9841	9.9841	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)
L2_1--AlCu2Mn--heusler	static	-4.2661	-4.2661	5.6592	5.6592	5.6592	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.3741	-0.3741	11.2054	11.2054	11.2054	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.3257	-0.3257	12.0989	12.0989	12.0989	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-1096923	dynamic	-4.3628	-4.3628	10.0052	10.0058	10.0091	90.0	120.0	120.0
mp-1096923	box	-4.3564	-4.3564	10.0024	10.0066	10.0078	120.0	90.0	120.0
mp-1012640	dynamic	-4.3506	-4.3506	4.3266	4.0991	5.001	90.0	90.1	90.0
mp-1012640	box	-4.348	-4.348	4.3251	4.0957	5.0007	90.0	90.1	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_0--AuCu	dynamic	-4.3957	-4.3957	2.56	2.56	3.4623	90.0	90.0	90.0
mp-1225016	static	-4.3241	-4.3241	2.6208	4.2886	4.2602	90.0	90.0	90.0
mp-1225016	box	-4.3109	-4.3109	2.9106	4.116	4.0675	90.0	90.0	90.0
B2--CsCl	static	-4.3014	-4.3014	2.85	2.85	2.85	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.5936	-3.5936	4.6804	4.6804	4.6804	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.4035	-2.4035	5.3456	5.3456	5.3456	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.4241	-0.4241	5.6295	5.6295	6.3599	90.0	90.0	90.0
B2--CsCl	dynamic	-0.4231	-0.4231	5.884	5.884	5.884	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.357	-0.357	10.2639	10.2639	10.2639	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.2614	-0.2614	11.887	11.887	11.887	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	1.2159	1.2159	8.3966	8.3966	8.3966	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	static	-3.4956	-3.4956	5.5085	5.5085	5.5085	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.3429	-0.3429	11.8933	11.8933	11.8933	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	2.0488	2.0488	8.2167	8.2167	8.2167	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)
L2_1--AlCu2Mn--heusler	static	-4.3132	-4.3132	5.6633	5.6633	5.6633	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.2671	-0.2671	11.8921	11.8921	11.8921	90.0	90.0	90.0