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.

2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn

Citation: A. Daramola, G. Bonny, G. Adjanor, C. Domain, G. Monnet, and A. Fraczkiewicz (2022), "Development of a plasticity-oriented interatomic potential for CrFeMnNi high entropy alloys", Computational Materials Science, 203, 111165. DOI: 10.1016/j.commatsci.2021.111165.

Abstract: An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop the potential were determined by fitting to experimental values, density functional theory (DFT) and thermodynamic calculations, to reproduce the main crystal characteristics, namely: the stability of the fcc phase, elastic constants, and stacking fault energy. Its applicability for the study of plastic deformation mechanisms was checked by calculations of behaviour of a ½<1 1 0>1 1 1 edge dislocation in equiatomic quaternary CrFeMnNi alloy, as well as its less-complex subsystems (ternaries, binaries, and pure metals). The calculations were performed in the domain of temperatures between 0 and 900 K; smooth and stable glide of an edge dislocation and fcc phase stability in this temperature range was confirmed. This study demonstrates the suitability of the EAM-21 potential for the analysis of plasticity mechanisms and mechanical properties of CrFeMnNi HEAs.

Notes: This potential is mostly suitable for microplasticity studies. This version of the potential is not stiffened for irradiation damage and displacement cascades studies.
LAMMPS pair_style eam/alloy (2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1)

See Computed Properties
Notes: This file was provided by Giovanni Bonny on April 3, 2024 with the agreement of all the authors.
File(s):
FeNiCrMn_EAM_Daramola2022.eam.alloy

Implementation Information

This page displays computed properties for the 2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1 implementation of the 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn potential. Computed values for other implementations can be seen by clicking on the links below:

2022--Daramola-A--Fe-Ni-Cr-Mn--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

2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2022--Daramola-A--Fe-Ni-Cr-Mn--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

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2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1/EvsR.Cr

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-8633, oqmd-592135, oqmd-1214518
A15--beta-W = mp-17, oqmd-620565, oqmd-691761, oqmd-1214963, oqmd-1280318
A2--W--bcc = mp-90, oqmd-676284, oqmd-676532, oqmd-677049, oqmd-685486, oqmd-690214, oqmd-691769, oqmd-1215141
A3'--alpha-La--double-hcp = oqmd-1215409
A3--Mg--hcp = mp-89, oqmd-592444, oqmd-622452, oqmd-1215319
A4--C--dc = oqmd-1215498
A5--beta-Sn = oqmd-1215587
A6--In--bct = oqmd-1215676
A7--alpha-As = oqmd-1215765

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--beta-W	dynamic	-3.7122	-3.7122	4.5183	4.5183	4.5183	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-3.6903	-3.6903	3.5844	3.5844	3.5844	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.6612	-3.6612	2.5269	2.5269	8.5224	90.0	90.0	120.0
oqmd-1216032	dynamic	-3.6592	-3.6592	2.5257	2.5257	19.3762	90.0	90.0	120.0
oqmd-1216032	box	-3.6581	-3.6581	2.5252	2.5252	19.3766	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.6549	-3.6549	2.5233	2.5233	4.3812	90.0	90.0	120.0
oqmd-1214785	dynamic	-3.6497	-3.6497	8.8519	8.8519	8.8519	90.0	90.0	90.0
oqmd-1214785	box	-3.6408	-3.6408	8.8373	8.8373	8.8373	90.0	90.0	90.0
oqmd-691775	static	-3.6317	-3.6317	2.5581	2.5581	6.2557	90.0	90.0	120.0
oqmd-1215230	box	-3.6293	-3.6293	2.4961	4.41	4.3905	90.0	90.0	90.0
mp-1059289	box	-3.6283	-3.6283	2.4958	4.4104	4.391	90.0	90.0	90.0
oqmd-1214874	dynamic	-3.6249	-3.6249	6.2446	6.2446	6.2446	90.0	90.0	90.0
oqmd-1214874	box	-3.6245	-3.6245	6.2437	6.2437	6.2437	90.0	90.0	90.0
mp-1192789	dynamic	-3.5855	-3.5855	8.6103	8.6103	4.5609	90.0	90.0	90.0
oqmd-631035	static	-3.5855	-3.5855	8.6102	8.6102	4.561	90.0	90.0	90.0
mp-1192789	box	-3.5769	-3.5769	8.6055	8.6055	4.5614	90.0	90.0	90.0
oqmd-631035	box	-3.563	-3.563	8.5812	8.5812	4.5623	90.0	90.0	90.0
A2--W--bcc	static	-3.5227	-3.5227	2.9386	2.9386	2.9386	90.0	90.0	90.0
oqmd-1214696	dynamic	-3.4452	-3.4452	2.5588	4.4383	9.6446	90.0	90.0	90.0
oqmd-1215052	box	-3.4112	-3.4112	2.541	9.5497	4.4511	90.0	90.0	90.0
oqmd-1214696	box	-3.2292	-3.2292	3.0812	3.8532	8.5933	90.0	90.0	90.0
A5--beta-Sn	static	-3.1832	-3.1832	4.7471	4.7471	2.575	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-2.9442	-2.9442	2.4128	2.4128	2.4128	90.0	90.0	90.0
A7--alpha-As	box	-2.944	-2.944	3.4122	3.4122	8.3588	90.0	90.0	120.0
A7--alpha-As	box	-2.5981	-2.5981	3.2493	3.2493	10.136	90.0	90.0	120.0
oqmd-1215943	box	-2.3427	-2.3427	4.1136	4.1136	4.5652	90.0	90.0	120.0
A4--C--dc	static	-2.0332	-2.0332	5.4506	5.4506	5.4506	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-0.1139	-0.1139	5.177	5.177	8.4541	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-0.1139	-0.1139	5.177	5.177	16.9081	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.1139	-0.1139	7.3214	7.3214	7.3214	90.0	90.0	90.0
A15--beta-W	static	-0.1089	-0.1089	9.0732	9.0732	9.0732	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.0877	-0.0877	5.8949	5.8949	5.8949	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	-3.8805	-3.8805	3.5931	3.5931	3.5931	90.0	90.0	90.0
mp-1017511	dynamic	-3.8773	-3.8773	3.6424	3.6424	6.8189	90.0	90.0	90.0
oqmd-318728	dynamic	-3.8598	-3.8598	5.0711	5.0711	4.2132	90.0	90.0	120.0
oqmd-318728	box	-3.8598	-3.8598	5.0712	5.0712	4.2137	90.0	90.0	120.0
D0_3--BiF3	static	-3.7833	-3.7833	5.7067	5.7067	5.7067	90.0	90.0	90.0
A15--Cr3Si	static	-3.7682	-3.7682	4.4483	4.4483	4.4483	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	-3.9076	-3.9076	4.4472	4.4472	4.4472	90.0	90.0	90.0
mp-1008284	dynamic	-3.867	-3.867	3.6517	3.6517	6.8783	90.0	90.0	90.0
oqmd-320374	dynamic	-3.8469	-3.8469	5.0887	5.0887	4.2804	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-3.8278	-3.8278	3.5963	3.5963	3.5963	90.0	90.0	90.0
D0_3--BiF3	static	-3.8115	-3.8115	5.8104	5.8104	5.8104	90.0	90.0	90.0
oqmd-320374	box	-3.7893	-3.7893	5.0819	5.0819	4.286	90.0	90.0	120.0
A15--Cr3Si	box	-0.2508	-0.2508	8.4696	8.4696	8.4696	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.1898	-0.1898	7.1922	7.1922	7.1922	90.0	90.0	90.0
D0_3--BiF3	static	-0.1641	-0.1641	11.3845	11.3845	11.3845	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-1219850	dynamic	-4.0302	-4.0302	4.0757	2.631	4.196	90.0	90.0	90.0
oqmd-1219850	box	-4.0295	-4.0295	4.0809	2.6238	4.2098	90.0	90.0	90.0
L1_0--AuCu	dynamic	-4.026	-4.026	2.6218	2.6218	3.2847	90.0	90.0	90.0
B2--CsCl	dynamic	-4.0104	-4.0104	2.844	2.844	2.844	90.0	90.0	90.0
L1_0--AuCu	box	-4.01	-4.01	2.788	2.788	2.9573	90.0	90.0	90.0
oqmd-327004	dynamic	-3.9728	-3.9728	2.5427	2.5427	12.2243	90.0	90.0	120.0
oqmd-1229015	dynamic	-3.9335	-3.9335	2.5343	2.5343	4.204	90.0	90.0	120.0
mp-1226211	box	-3.885	-3.885	2.883	4.0144	4.0395	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.2972	-3.2972	4.6833	4.6833	4.6833	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.5078	-2.5078	5.6346	5.6346	5.6346	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-321526	dynamic	-4.1005	-4.1005	5.0508	5.0508	4.0541	90.0	90.0	120.0
oqmd-321526	box	-4.1005	-4.1005	5.0508	5.0508	4.0542	90.0	90.0	120.0
oqmd-297657	dynamic	-4.0931	-4.0931	3.6403	3.6403	6.5579	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.0836	-4.0836	3.569	3.569	3.569	90.0	90.0	90.0
D0_3--BiF3	static	-4.0347	-4.0347	5.6695	5.6695	5.6695	90.0	90.0	90.0
A15--Cr3Si	static	-3.9267	-3.9267	4.5477	4.5477	4.5477	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-1219872	dynamic	-4.0514	-4.0514	4.1107	2.9289	4.0873	90.0	90.0	90.0
B2--CsCl	static	-4.0462	-4.0462	2.9171	2.9171	2.9171	90.0	90.0	90.0
oqmd-1219872	box	-4.0384	-4.0384	4.229	2.5871	4.3218	90.0	90.0	90.0
mp-1226232	dynamic	-4.0205	-4.0205	2.5321	2.5321	12.3672	90.0	90.0	120.0
oqmd-1229037	static	-3.9943	-3.9943	2.5402	2.5402	4.3132	90.0	90.0	120.0
B1--NaCl--rock-salt	static	-3.4614	-3.4614	4.6579	4.6579	4.6579	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.5663	-2.5663	5.6225	5.6225	5.6225	90.0	90.0	90.0
oqmd-1225551	box	-1.9792	-1.9792	7.2943	7.2943	4.6401	90.0	90.0	120.0
L1_0--AuCu	dynamic	-0.2738	-0.2738	5.2094	5.2094	6.5004	90.0	90.0	90.0
B2--CsCl	dynamic	-0.2596	-0.2596	5.6094	5.6094	5.6094	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-1077708	static	-3.5822	-3.5822	6.7845	6.7845	6.7845	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.2622	-3.2622	5.5645	5.5645	5.5645	90.0	90.0	90.0
oqmd-1232501	box	-2.6153	-2.6153	5.3551	5.3551	3.6263	90.0	90.0	90.0
oqmd-1240427	static	-1.9823	-1.9823	11.0672	11.0672	11.0672	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-426579	static	-3.6469	-3.6469	6.8758	6.8758	9.2359	90.0	90.0	120.0
oqmd-426579	box	-3.6303	-3.6303	6.909	6.909	9.113	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-1077252	dynamic	-3.52	-3.52	6.5024	6.5024	6.5024	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.3003	-3.3003	5.7006	5.7006	5.7006	90.0	90.0	90.0
oqmd-1232523	box	-2.7631	-2.7631	5.2423	5.2423	3.716	90.0	90.0	90.0
oqmd-1238640	static	-2.2084	-2.2084	10.849	10.849	10.849	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	-3.4952	-3.4952	3.6008	3.6008	3.6008	90.0	90.0	90.0
D0_3--BiF3	static	-3.3821	-3.3821	5.7078	5.7078	5.7078	90.0	90.0	90.0
A15--Cr3Si	static	-3.3609	-3.3609	4.4698	4.4698	4.4698	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0893	-0.0893	7.1751	7.1751	7.1751	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	-3.3672	-3.3672	5.7379	5.7379	5.7379	90.0	90.0	90.0
oqmd-1240426	static	-2.2646	-2.2646	10.6823	10.6823	10.6823	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-958168	static	-3.5622	-3.5622	5.5006	5.5006	5.5006	90.0	90.0	90.0
oqmd-959986	dynamic	-3.5365	-3.5365	5.6318	5.6318	5.6318	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	-3.2984	-3.2984	2.5804	2.5804	3.487	90.0	90.0	90.0
B2--CsCl	dynamic	-3.2979	-3.2979	2.8395	2.8395	2.8395	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-2.6583	-2.6583	4.6356	4.6356	4.6356	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-1.759	-1.759	5.2078	5.2078	5.2078	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	-3.0839	-3.0839	3.5788	3.5788	3.5788	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.0372	-3.0372	5.6409	5.6409	5.6409	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.0095	-3.0095	4.5335	4.5335	4.5335	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-784631	dynamic	-4.2011	-4.2011	2.5612	3.4326	7.5247	90.0	90.0	90.0
mp-784631	box	-4.1989	-4.1989	2.5507	3.443	7.5213	90.0	90.0	90.0
mp-1077077	dynamic	-4.0702	-4.0702	6.3366	6.3366	6.3366	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.417	-3.417	5.6874	5.6874	5.6874	90.0	90.0	90.0
oqmd-1238639	box	-2.5064	-2.5064	10.5593	10.5593	10.5593	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-1226338	dynamic	-4.245	-4.245	2.5074	2.5074	24.3543	90.0	90.0	120.0
oqmd-299290	dynamic	-4.245	-4.245	3.5476	3.5476	6.9912	90.0	90.0	90.0
mp-1226338	box	-4.2372	-4.2372	2.5042	2.5042	24.3277	90.0	90.0	120.0
oqmd-323628	dynamic	-4.2339	-4.2339	5.0089	5.0089	4.1898	90.0	90.0	120.0
oqmd-323628	box	-4.2332	-4.2332	5.0102	5.0102	4.1901	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-4.2023	-4.2023	3.5425	3.5425	3.5425	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.1731	-4.1731	4.3974	4.3974	4.3974	90.0	90.0	90.0
D0_3--BiF3	static	-4.1723	-4.1723	5.7463	5.7463	5.7463	90.0	90.0	90.0
L1_2--AuCu3	static	-0.3184	-0.3184	6.994	6.994	6.994	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-1215237	dynamic	-4.1168	-4.1168	2.5301	4.1608	4.0172	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-4.1166	-4.1166	3.4987	3.4987	3.4987	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.1166	-4.1166	2.474	2.474	8.0799	90.0	90.0	120.0
oqmd-1216039	dynamic	-4.1166	-4.1166	2.474	2.474	18.1798	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-4.1166	-4.1166	2.474	2.474	4.0399	90.0	90.0	120.0
mp-1271693	box	-4.1147	-4.1147	2.451	4.3103	4.0368	90.0	90.0	90.0
oqmd-1215237	box	-4.0836	-4.0836	2.4078	4.2804	4.0623	90.0	90.0	90.0
oqmd-1215950	dynamic	-4.076	-4.076	2.4492	3.7259	4.6586	90.0	102.3	90.0
A2--W--bcc	static	-4.0045	-4.0045	2.867	2.867	2.867	90.0	90.0	90.0
mp-1245108	dynamic	-3.9935	-3.9935	10.1421	10.3696	10.4143	91.7	91.8	91.5
mp-1245108	static	-3.9851	-3.9851	10.2146	10.33	10.5025	92.7	91.9	91.5
oqmd-1215861	box	-3.9848	-3.9848	3.8564	3.8564	2.4826	90.0	90.0	120.0
A2--W--bcc	static	-3.9785	-3.9785	2.692	2.692	2.692	90.0	90.0	90.0
oqmd-1214881	static	-3.9734	-3.9734	5.9757	5.9757	5.9757	90.0	90.0	90.0
oqmd-1214792	dynamic	-3.9726	-3.9726	8.4909	8.4909	8.4909	90.0	90.0	90.0
oqmd-1214792	static	-3.953	-3.953	8.7481	8.7481	8.7481	90.0	90.0	90.0
oqmd-1214792	box	-3.9361	-3.9361	8.8038	8.8038	8.8038	90.0	90.0	90.0
mp-1096950	static	-3.9182	-3.9182	2.376	2.376	2.2844	90.0	90.0	120.0
A15--beta-W	static	-3.9089	-3.9089	4.6363	4.6363	4.6363	90.0	90.0	90.0
mp-1245108	box	-3.8991	-3.8991	10.3726	10.4183	10.717	92.1	90.1	91.6
oqmd-21053	dynamic	-3.8875	-3.8875	8.4984	8.4984	4.6523	90.0	90.0	90.0
mp-1194030	box	-3.8742	-3.8742	8.5233	8.5233	4.6278	90.0	90.0	90.0
oqmd-21053	box	-3.8648	-3.8648	8.5539	8.5539	4.642	90.0	90.0	90.0
A5--beta-Sn	box	-3.8578	-3.8578	4.46	4.46	2.3376	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.6576	-3.6576	2.3264	2.3264	2.3264	90.0	90.0	90.0
oqmd-21731	box	-3.6575	-3.6575	2.3264	2.3264	6.9795	90.0	90.0	90.0
A4--C--dc	dynamic	-2.81	-2.81	5.2661	5.2661	5.2661	90.0	90.0	90.0
A4--C--dc	dynamic	-2.7894	-2.7894	5.7213	5.7213	5.7213	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	-3.1619	-3.1619	5.1896	5.1896	5.1896	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.0487	-3.0487	5.6735	5.6735	5.6735	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0	-0.0	10.3919	10.3919	10.3919	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	11.5312	11.5312	11.5312	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-1224697	dynamic	-4.3974	-4.3974	2.4714	2.4714	6.0277	90.0	90.0	120.0
mp-1224697	box	-4.3965	-4.3965	2.4728	2.4728	6.0396	90.0	90.0	120.0
mp-1077745	static	-3.9598	-3.9598	6.5415	6.5415	6.5415	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.7162	-3.7162	5.2984	5.2984	5.2984	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.7054	-3.7054	5.6169	5.6169	5.6169	90.0	90.0	90.0
oqmd-1232964	box	-3.4332	-3.4332	6.4	6.4	2.6385	90.0	90.0	90.0
oqmd-1236414	dynamic	-2.77	-2.77	10.5195	10.5195	10.5195	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	-3.8708	-3.8708	3.4984	3.4984	3.4984	90.0	90.0	90.0
mp-1221628	dynamic	-3.7787	-3.7787	2.4721	2.4721	8.0625	90.0	90.0	120.0
mp-1221628	box	-3.7775	-3.7775	2.4696	2.4696	8.0452	90.0	90.0	120.0
D0_3--BiF3	static	-3.7259	-3.7259	5.3279	5.3279	5.3279	90.0	90.0	90.0
A15--Cr3Si	static	-3.6067	-3.6067	4.5887	4.5887	4.5887	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0	-0.0	6.3637	6.3637	6.3637	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.0	10.3919	10.3919	10.3919	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	11.3682	11.3682	11.3682	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	7.5833	7.5833	7.5833	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-1221991	dynamic	-3.1238	-3.1238	5.9061	6.2538	6.0423	90.0	91.2	90.0
mp-1221991	static	-3.1201	-3.1201	5.851	6.2525	6.0857	90.0	91.7	90.0
mp-1221991	box	-3.0858	-3.0858	5.9834	6.0105	6.0848	90.0	91.6	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-319063	dynamic	-4.3554	-4.3554	4.9671	4.9671	4.0016	90.0	90.0	120.0
oqmd-319063	box	-4.3553	-4.3553	4.9672	4.9672	4.0024	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-4.351	-4.351	3.509	3.509	3.509	90.0	90.0	90.0
mp-1224827	dynamic	-4.3271	-4.3271	2.4718	2.4718	24.1489	90.0	90.0	120.0
mp-1224827	box	-4.3265	-4.3265	2.4705	2.4705	24.1025	90.0	90.0	120.0
oqmd-301533	dynamic	-4.3259	-4.3259	3.5505	3.5505	6.7213	90.0	90.0	90.0
oqmd-301533	box	-4.2268	-4.2268	4.0088	4.0088	4.9999	90.0	90.0	90.0
D0_3--BiF3	static	-4.2027	-4.2027	5.393	5.393	5.393	90.0	90.0	90.0
D0_3--BiF3	static	-4.202	-4.202	5.558	5.558	5.558	90.0	90.0	90.0
mp-1224780	box	-4.1842	-4.1842	2.7814	4.0241	8.0614	90.0	90.0	90.0
A15--Cr3Si	static	-4.102	-4.102	4.547	4.547	4.547	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-1225009	dynamic	-4.4386	-4.4386	2.5037	2.5037	17.1763	90.0	90.0	90.0
mp-1225009	box	-4.4361	-4.4361	2.5141	2.5141	17.0616	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	-3.5928	-3.5928	2.5318	2.5318	3.3136	90.0	90.0	90.0
B2--CsCl	dynamic	-3.5042	-3.5042	2.6487	2.6487	2.6487	90.0	90.0	90.0
B2--CsCl	dynamic	-3.5005	-3.5005	2.8159	2.8159	2.8159	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.1175	-3.1175	4.645	4.645	4.645	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-2.2753	-2.2753	5.1284	5.1284	5.1284	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.0899	-2.0899	5.6471	5.6471	5.6471	90.0	90.0	90.0
B2--CsCl	static	-0.0	-0.0	5.196	5.196	5.196	90.0	90.0	90.0
L1_0--AuCu	static	-0.0	-0.0	4.6693	4.6693	6.1148	90.0	90.0	90.0
L1_0--AuCu	box	-0.0	-0.0	4.6692	4.6692	6.1149	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.0	-0.0	8.9997	8.9997	8.9997	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0	-0.0	10.3919	10.3919	10.3919	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.0	0.0	10.2133	10.2133	10.2133	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.0	0.0	11.7698	11.7698	11.7698	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	0.0	6.6374	6.6374	6.6374	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	0.0	5.6496	5.6496	8.4779	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	-2.7662	-2.7662	5.178	5.178	5.178	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0	-0.0	10.3919	10.3919	10.3919	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	11.5312	11.5312	11.5312	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	-3.628	-3.628	5.3013	5.3013	5.3013	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.1545	-0.1545	9.4751	9.4751	9.4751	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	-3.2569	-3.2569	3.4977	3.4977	3.4977	90.0	90.0	90.0
mp-999545	dynamic	-3.2099	-3.2099	2.4672	3.5097	4.9222	90.0	90.0	90.0
mp-999545	box	-3.2099	-3.2099	2.4675	3.5074	4.922	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.1586	-3.1586	5.2571	5.2571	5.2571	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.081	-3.081	4.5301	4.5301	4.5301	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0	-0.0	6.3637	6.3637	6.3637	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.0	10.3919	10.3919	10.3919	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	11.3682	11.3682	11.3682	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	7.5833	7.5833	7.5833	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-1220313	dynamic	-4.4871	-4.4871	4.0079	2.5159	4.2452	90.0	90.0	90.0
oqmd-1220313	box	-4.4869	-4.4869	4.0073	2.5238	4.2247	90.0	90.0	90.0
L1_0--AuCu	dynamic	-4.486	-4.486	2.5038	2.5038	3.4461	90.0	90.0	90.0
mp-1224976	dynamic	-4.4399	-4.4399	2.4728	2.4728	12.0316	90.0	90.0	120.0
oqmd-1229478	dynamic	-4.4262	-4.4262	2.4699	2.4699	4.0468	90.0	90.0	120.0
B2--CsCl	box	-4.3668	-4.3668	2.7361	2.7361	2.7361	90.0	90.0	90.0
mp-1224965	box	-4.2721	-4.2721	2.7711	4.0143	4.0739	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.8717	-3.8717	4.7455	4.7455	4.7455	90.0	90.0	90.0
oqmd-1225992	box	-3.4513	-3.4513	4.1283	4.1283	4.7546	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	dynamic	-3.0792	-3.0792	5.2727	5.2727	5.2727	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-1072076	static	-4.1834	-4.1834	6.5858	6.5858	6.5858	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.835	-3.835	5.2972	5.2972	5.2972	90.0	90.0	90.0
oqmd-1236413	static	-2.7362	-2.7362	10.5967	10.5967	10.5967	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	-4.5177	-4.5177	3.5158	3.5158	3.5158	90.0	90.0	90.0
oqmd-322617	dynamic	-4.5081	-4.5081	4.9756	4.9756	4.0517	90.0	90.0	120.0
oqmd-322617	box	-4.5075	-4.5075	4.9769	4.9769	4.0529	90.0	90.0	120.0
mp-1225078	dynamic	-4.4913	-4.4913	2.4783	2.4783	24.1503	90.0	90.0	120.0
mp-1225078	box	-4.4913	-4.4913	2.4786	2.4786	24.15	90.0	90.0	120.0
oqmd-297990	dynamic	-4.4894	-4.4894	3.537	3.537	6.8517	90.0	90.0	90.0
mp-1079337	dynamic	-4.4828	-4.4828	4.0533	4.9999	4.2469	90.0	90.0	90.0
mp-1079337	box	-4.4813	-4.4813	4.054	4.9859	4.2598	90.0	90.0	90.0
D0_3--BiF3	static	-4.3365	-4.3365	5.5256	5.5256	5.5256	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.2289	-4.2289	4.3301	4.3301	4.3301	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	-2.8887	-2.8887	3.4963	3.4963	3.4963	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-2.8887	-2.8887	2.4723	2.4723	8.0744	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-2.8887	-2.8887	2.4723	2.4723	4.0372	90.0	90.0	120.0
A5--beta-Sn	dynamic	-2.821	-2.821	4.3696	4.3696	2.2858	90.0	90.0	90.0
A2--W--bcc	dynamic	-2.8174	-2.8174	2.6246	2.6246	2.6246	90.0	90.0	90.0
A2--W--bcc	dynamic	-2.8075	-2.8075	2.8121	2.8121	2.8121	90.0	90.0	90.0
oqmd-7874	dynamic	-2.7484	-2.7484	8.785	8.785	8.785	90.0	90.0	90.0
A15--beta-W	static	-2.74	-2.74	4.5634	4.5634	4.5634	90.0	90.0	90.0
mp-35	box	-2.7364	-2.7364	8.7737	8.7737	8.7737	90.0	90.0	90.0
oqmd-7587	box	-2.7181	-2.7181	5.8666	5.8666	5.8666	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-2.5098	-2.5098	2.3109	2.3109	2.3109	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-2.4231	-2.4231	2.1374	2.1374	2.1374	90.0	90.0	90.0
mp-1191484	box	-1.9762	-1.9762	11.1654	11.1654	11.1654	90.0	90.0	90.0
A4--C--dc	dynamic	-1.6154	-1.6154	5.0473	5.0473	5.0473	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	-2.8935	-2.8935	5.1952	5.1952	5.1952	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0823	-0.0823	9.6294	9.6294	9.6294	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	-3.3435	-3.3435	3.5132	3.5132	3.5132	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.2432	-3.2432	5.2779	5.2779	5.2779	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.1764	-3.1764	4.5209	4.5209	4.5209	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0926	-0.0926	5.8967	5.8967	5.8967	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	-3.7564	-3.7564	2.5008	2.5008	3.4701	90.0	90.0	90.0
B2--CsCl	static	-3.6825	-3.6825	2.6717	2.6717	2.6717	90.0	90.0	90.0
B1--NaCl--rock-salt	box	-3.2144	-3.2144	4.6859	4.6859	4.6859	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-2.4244	-2.4244	5.1151	5.1151	5.1151	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.073	-0.073	8.4207	8.4207	8.4207	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0617	-0.0617	9.6294	9.6294	9.6294	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	-4.1245	-4.1245	3.5197	3.5197	3.5197	90.0	90.0	90.0
D0_3--BiF3	static	-3.9453	-3.9453	5.4694	5.4694	5.4694	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.8165	-3.8165	4.3049	4.3049	4.3049	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	-4.4497	-4.4497	3.5193	3.5193	3.5193	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.4398	-4.4398	2.4878	2.4878	8.2041	90.0	90.0	120.0
oqmd-1216067	dynamic	-4.4371	-4.4371	2.4879	2.4879	18.5115	90.0	90.0	120.0
oqmd-1216067	static	-4.4371	-4.4371	2.4879	2.4879	18.5112	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-4.4318	-4.4318	2.4879	2.4879	4.1366	90.0	90.0	120.0
oqmd-1215262	box	-4.4311	-4.4311	2.4815	4.3204	4.1369	90.0	90.0	90.0
oqmd-1214906	dynamic	-4.3481	-4.3481	6.0644	6.0644	6.0644	90.0	90.0	90.0
oqmd-1214906	box	-4.3458	-4.3458	6.059	6.059	6.059	90.0	90.0	90.0
oqmd-1214817	dynamic	-4.334	-4.334	8.6207	8.6207	8.6207	90.0	90.0	90.0
oqmd-1214817	box	-4.3301	-4.3301	8.5795	8.5795	8.5795	90.0	90.0	90.0
A15--beta-W	dynamic	-4.302	-4.302	4.3857	4.3857	4.3857	90.0	90.0	90.0
A2--W--bcc	static	-4.2568	-4.2568	2.801	2.801	2.801	90.0	90.0	90.0
mp-1014111	box	-4.2225	-4.2225	2.4835	2.4835	13.1333	89.1	88.8	60.0
mp-1014111	static	-4.2225	-4.2225	2.4835	2.4835	13.1335	89.1	88.8	60.0
mp-1014111	dynamic	-4.2225	-4.2225	2.4835	2.4835	13.3184	89.1	88.9	60.0
oqmd-1214728	box	-4.1728	-4.1728	2.3894	2.3894	8.5817	90.0	90.0	90.0
A5--beta-Sn	static	-4.0852	-4.0852	4.5958	4.5958	2.4674	90.0	90.0	90.0
mp-1094136	box	-4.0019	-4.0019	2.4742	4.2853	15.1068	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.9581	-3.9581	2.362	2.362	2.362	90.0	90.0	90.0
oqmd-1215975	static	-3.4482	-3.4482	4.076	4.076	4.6144	90.0	90.0	120.0
A4--C--dc	box	-3.0869	-3.0869	5.3055	5.3055	5.3055	90.0	90.0	90.0