× 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.

2013--Bonny-G-Terentyev-D-Bakaev-A-et-al--Fe-Cu-Ni-Mn

Citation: G. Bonny, D. Terentyev, A. Bakaev, E.E. Zhurkin, M. Hou, D. Van Neck, and L. Malerba (2013), "On the thermal stability of late blooming phases in reactor pressure vessel steels: An atomistic study", Journal of Nuclear Materials, 442(1-3), 282-291. DOI: 10.1016/j.jnucmat.2013.08.018.

Abstract: Radiation-induced embrittlement of bainitic steels is the lifetime limiting factor of reactor pressure vessels in existing nuclear light water reactors. The primary mechanism of embrittlement is the obstruction of dislocation motion produced by nanometric defect structures that develop in the bulk of the material due to irradiation. In view of improving the predictive capability of existing models it is necessary to understand better the mechanisms leading to the formation of these defects, amongst which the so-called "late blooming phases". In this work we study the stability of the latter by means of density functional theory (DFT) calculations and Monte Carlo simulations based on a here developed quaternary FeCuNiMn interatomic potential. The potential is based on extensive DFT and experimental data. The reference DFT data on solute–solute interaction reveal that, while Mn–Ni pairs and triplets are unstable, larger clusters are kept together by attractive binding energy. The NiMnCu synergy is found to increase the temperature range of stability of solute atom precipitates in Fe significantly as compared to binary FeNi and FeMn alloys. This allows for thermodynamically stable phases close to reactor temperature, the range of stability being, however, very sensitive to composition.

EAM tabulated functions (2013--Bonny-G--Fe-Cu-Ni-Mn--table--ipr1)

Notes: These files were provided by Giovanni Bonny on October 31, 2023.
File(s):

Fe F(ρ) F_Fe.spt
Cu F(ρ) F_Cu.spt
Ni F(ρ) F_Ni.spt
Mn F(ρ) F_Mn.spt
Fe ρ(r) rhoFe.spt
Cu ρ(r) rhoCu.spt
Ni ρ(r) rhoNi.spt
Mn ρ(r) rhoMn.spt
Fe φ(r) pFeFe.spt
Cu φ(r) pCuCu.spt
Ni φ(r) pNiNi.spt
Mn φ(r) pMnMn.spt
Fe-Cu φ(r) pFeCu.spt
Fe-Ni φ(r) pFeNi.spt
Fe-Mn φ(r) pFeMn.spt
Cu-Ni φ(r) pCuNi.spt
Cu-Mn φ(r) pCuMn.spt
Ni-Mn φ(r) pNiMn.spt

LAMMPS pair_style eam/alloy (2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1)

See Computed Properties
Notes: These files were provided by Giovanni Bonny on October 31, 2023.
File(s):

FeCuNiMn.eam.alloy

Implementation Information

This page displays computed properties for the 2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1 implementation of the 2013--Bonny-G-Terentyev-D-Bakaev-A-et-al--Fe-Cu-Ni-Mn potential. Computed values for other implementations can be seen by clicking on the links below:

2013--Bonny-G--Fe-Cu-Ni-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

2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2013--Bonny-G--Fe-Cu-Ni-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

Click on plot to load interactive version

2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1/EvsR.Cu

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-30, oqmd-592441, oqmd-593869, oqmd-594301, oqmd-594302, oqmd-594517, oqmd-594518, oqmd-594519, oqmd-594520, oqmd-598513, oqmd-635950, oqmd-1214520
A15--beta-W = oqmd-1214965
A2--W--bcc = mp-998890, oqmd-637373, oqmd-1215143
A3'--alpha-La--double-hcp = mp-989695, oqmd-1215411
A3--Mg--hcp = mp-989782, oqmd-1215321
A4--C--dc = oqmd-1215500
A5--beta-Sn = oqmd-1215589
A6--In--bct = mp-1010136, oqmd-1215678

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	-3.5402	-3.5402	3.6149	3.6149	3.6149	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.5363	-3.5363	2.5561	2.5561	8.3373	90.0	90.0	120.0
oqmd-1216034	dynamic	-3.535	-3.535	2.556	2.556	18.7494	90.0	90.0	120.0
oqmd-1216034	box	-3.535	-3.535	2.556	2.556	18.7505	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.5324	-3.5324	2.556	2.556	4.1623	90.0	90.0	120.0
oqmd-1215232	box	-3.532	-3.532	2.5458	4.4446	4.1632	90.0	90.0	90.0
A6--In--bct	box	-3.4954	-3.4953	2.941	2.941	2.7343	90.0	90.0	90.0
A2--W--bcc	static	-3.4947	-3.4947	2.8682	2.8682	2.8682	90.0	90.0	90.0
oqmd-1214876	dynamic	-3.4718	-3.4718	6.2346	6.2346	6.2346	90.0	90.0	90.0
oqmd-1214876	box	-3.4713	-3.4713	6.233	6.233	6.233	90.0	90.0	90.0
oqmd-1214787	dynamic	-3.4704	-3.4704	8.8813	8.8813	8.8813	90.0	90.0	90.0
oqmd-1214787	box	-3.4702	-3.4702	8.8813	8.8813	8.8813	90.0	90.0	90.0
A15--beta-W	dynamic	-3.4544	-3.4544	4.5958	4.5958	4.5958	90.0	90.0	90.0
mp-1059259	box	-3.4014	-3.4014	8.0256	2.4567	2.5148	90.0	90.1	90.0
mp-1120774	dynamic	-3.3952	-3.3952	2.5395	2.5395	24.8275	90.0	90.0	120.0
mp-1120774	box	-3.3943	-3.3943	2.5393	2.5393	24.7598	90.0	90.0	120.0
oqmd-1215054	box	-3.3829	-3.3829	4.2653	9.0834	2.5762	90.0	90.0	90.0
oqmd-1214698	box	-3.3067	-3.3067	3.3448	8.5688	3.6207	90.0	90.0	90.0
oqmd-1277912	static	-3.2798	-3.2798	11.4261	11.4261	11.4261	90.0	90.0	90.0
oqmd-1277912	box	-3.2794	-3.2794	11.4231	11.4231	11.4231	90.0	90.0	90.0
A5--beta-Sn	static	-3.2297	-3.2297	4.6352	4.6352	2.4346	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.1071	-3.1071	2.3928	2.3928	2.3928	90.0	90.0	90.0
A7--alpha-As	box	-2.7851	-2.7851	3.2256	3.2256	10.3064	90.0	90.0	120.0
oqmd-1215945	box	-2.7542	-2.7542	4.0409	4.0409	4.4817	90.0	90.0	120.0
A4--C--dc	static	-2.4194	-2.4194	5.3545	5.3545	5.3545	90.0	90.0	90.0
mp-1056079	static	-1.4843	-1.4843	11.8429	2.2852	22.7476	90.0	101.9	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	-3.5941	-3.5941	3.6259	3.6259	3.6259	90.0	90.0	90.0
mp-1184444	dynamic	-3.5853	-3.5853	5.1342	5.1342	4.1433	90.0	90.0	120.0
mp-1184444	box	-3.5851	-3.5851	5.1336	5.1336	4.1445	90.0	90.0	120.0
oqmd-304072	dynamic	-3.5675	-3.5675	3.5808	3.5808	7.4937	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.5556	-3.5556	5.7076	5.7076	5.7076	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.4942	-3.4942	4.6121	4.6121	4.6121	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	-3.7133	-3.7224	3.5572	3.5572	3.5572	90.0	90.0	90.0
oqmd-321045	dynamic	-3.7096	-3.7187	5.0344	5.0344	4.0982	90.0	90.0	120.0
oqmd-321045	box	-3.7094	-3.7185	5.033	5.033	4.0988	90.0	90.0	120.0
oqmd-302756	dynamic	-3.709	-3.7181	3.5494	3.5494	7.1379	90.0	90.0	90.0
mp-1225698	box	-3.687	-3.6961	2.8497	4.0424	8.03	90.0	90.0	90.0
D0_3--BiF3	static	-3.6567	-3.6658	5.6556	5.6556	5.6556	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.6149	-3.624	4.5206	4.5206	4.5206	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0	-0.0091	7.8065	7.8065	7.8065	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	-3.7135	-3.7135	2.8423	2.8423	2.8423	90.0	90.0	90.0
mp-1224945	dynamic	-3.6988	-3.6988	2.9719	3.9829	3.9992	90.0	90.0	90.0
L1_0--AuCu	dynamic	-3.6841	-3.6841	2.5549	2.5549	3.6773	90.0	90.0	90.0
L1_0--AuCu	box	-3.678	-3.678	2.6407	2.6407	3.381	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.1244	-3.1244	4.7956	4.7956	4.7956	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.5635	-2.5635	5.403	5.403	5.403	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-1225131	dynamic	-3.9208	-3.9208	2.8951	4.0218	8.0541	90.0	90.0	90.0
mp-1225131	box	-3.9202	-3.9202	2.8944	4.0223	8.0577	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.8641	-3.8641	5.6956	5.6956	5.6956	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.818	-3.818	3.6411	3.6411	3.6411	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.8129	-3.8129	4.5826	4.5826	4.5826	90.0	90.0	90.0
oqmd-300681	static	-3.7926	-3.7926	3.5997	3.5997	7.5476	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	-3.9361	-3.9544	2.5348	2.5348	3.4322	90.0	90.0	90.0
oqmd-1220003	dynamic	-3.9309	-3.9491	4.0829	2.5344	4.2652	90.0	90.0	90.0
oqmd-1220003	box	-3.9298	-3.948	4.085	2.5188	4.2912	90.0	90.0	90.0
mp-1225687	dynamic	-3.9279	-3.9461	2.5251	2.5251	12.1257	90.0	90.0	120.0
oqmd-1229168	dynamic	-3.9195	-3.9378	2.5218	2.5218	4.0616	90.0	90.0	120.0
B2--CsCl	static	-3.902	-3.9202	2.8056	2.8056	2.8056	90.0	90.0	90.0
mp-1225695	static	-3.8706	-3.8888	2.6315	4.1839	4.127	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.4723	-3.4905	4.6686	4.6686	4.6686	90.0	90.0	90.0
oqmd-1225682	box	-2.9885	-3.0068	3.9633	3.9633	4.6484	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-2.6803	-2.6985	5.1674	5.1674	5.1674	90.0	90.0	90.0
L1_0--AuCu	static	-0.0	-0.0182	5.7057	5.7057	7.4709	90.0	90.0	90.0
B2--CsCl	static	-0.0	-0.0182	6.3488	6.3488	6.3488	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.0	-0.0182	10.9965	10.9965	10.9965	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0	-0.0182	12.6977	12.6977	12.6977	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0	-0.0182	12.5825	12.5825	12.5825	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0	-0.0182	14.5031	14.5031	14.5031	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	-0.0182	8.2821	8.2821	8.2821	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	-0.0182	7.022	7.022	10.6579	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	0.0	-0.0182	12.7164	12.7164	12.7164	90.0	90.0	90.0
B1--NaCl--rock-salt	box	0.0	-0.0182	11.0128	11.0128	11.0128	90.0	90.0	90.0
L1_0--AuCu	box	0.0	-0.0182	5.7148	5.7148	7.4808	90.0	90.0	90.0
B2--CsCl	box	0.0	-0.0182	6.3582	6.3582	6.3582	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	-3.4492	-3.4583	5.5153	5.5153	5.5153	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0091	12.6909	12.6909	12.6909	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0	-0.0091	13.9814	13.9814	13.9814	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	-0.0091	12.7164	12.7164	12.7164	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	-3.3445	-3.3567	5.4256	5.4256	5.4256	90.0	90.0	90.0
oqmd-1232654	box	-2.9613	-2.9735	4.8694	4.8694	3.8973	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0	-0.0121	12.6977	12.6977	12.6977	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0	-0.0121	14.1764	14.1764	14.1764	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.0	-0.0121	12.7164	12.7164	12.7164	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	-3.3452	-3.3452	3.596	3.596	3.596	90.0	90.0	90.0
D0_3--BiF3	static	-3.291	-3.291	5.7282	5.7282	5.7282	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.2009	-3.2009	4.6029	4.6029	4.6029	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-1224977	dynamic	-3.5828	-3.5828	2.5739	2.5739	31.4321	90.0	90.0	120.0
mp-1224977	box	-3.5825	-3.5825	2.5742	2.5742	31.3945	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	-3.9646	-3.9737	5.6272	5.6272	5.6272	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0091	12.6886	12.6886	12.6886	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0	-0.0091	13.9913	13.9913	13.9913	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	-0.0091	12.7164	12.7164	12.7164	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-1224973	dynamic	-3.9183	-3.9305	2.5418	2.5418	6.0665	90.0	90.0	120.0
mp-1224973	box	-3.9096	-3.9218	2.5412	2.5412	6.1047	90.0	90.0	120.0
oqmd-961306	static	-3.4836	-3.4957	5.4803	5.4803	5.4803	90.0	90.0	90.0
oqmd-958257	static	-3.4364	-3.4485	5.4792	5.4792	5.4792	90.0	90.0	90.0
oqmd-853002	static	-3.3861	-3.3983	5.4085	5.4085	5.4085	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	-4.0426	-4.0608	5.5967	5.5967	5.5967	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0182	12.6995	12.6995	12.6995	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0	-0.0182	13.9631	13.9631	13.9631	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	-0.0182	12.7164	12.7164	12.7164	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	-3.1669	-3.1669	2.5519	2.5519	3.501	90.0	90.0	90.0
B2--CsCl	dynamic	-3.1447	-3.1446	2.8489	2.8489	2.8489	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-2.827	-2.827	4.6065	4.6065	4.6065	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-2.0956	-2.0956	5.1621	5.1621	5.1621	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	-3.0089	-3.0089	3.5466	3.5466	3.5466	90.0	90.0	90.0
D0_3--BiF3	dynamic	-2.9386	-2.9386	5.6656	5.6656	5.6656	90.0	90.0	90.0
A15--Cr3Si	dynamic	-2.933	-2.933	4.5495	4.5495	4.5495	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	-3.7408	-3.7591	5.6428	5.6428	5.6428	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0182	12.6977	12.6977	12.6977	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0	-0.0182	13.9604	13.9604	13.9604	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	-0.0182	12.7164	12.7164	12.7164	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)
A2--W--bcc	dynamic	-4.1224	-4.1224	2.8553	2.8553	2.8553	90.0	90.0	90.0
A15--beta-W	dynamic	-4.0464	-4.0464	4.5362	4.5362	4.5362	90.0	90.0	90.0
oqmd-1214792	dynamic	-4.0341	-4.0341	8.8486	8.8486	8.8486	90.0	90.0	90.0
oqmd-1214792	box	-4.0286	-4.0286	8.8332	8.8332	8.8332	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-4.0049	-4.0049	2.6206	2.6206	4.1453	90.0	90.0	120.0
oqmd-1216039	dynamic	-4.0039	-4.0039	2.6142	2.6142	18.7145	90.0	90.0	120.0
oqmd-1216039	box	-4.0039	-4.0039	2.6145	2.6145	18.7112	90.0	90.0	120.0
mp-1271693	box	-4.0034	-4.0034	2.6142	4.4394	4.2413	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.0034	-4.0034	2.6094	2.6094	8.338	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-4.002	-4.002	3.6584	3.6584	3.6584	90.0	90.0	90.0
A6--In--bct	box	-4.0018	-4.0018	2.6144	2.6144	3.5689	90.0	90.0	90.0
oqmd-1214881	static	-3.9963	-3.9963	6.1773	6.1773	6.1773	90.0	90.0	90.0
oqmd-1214881	box	-3.9956	-3.9956	6.1691	6.1691	6.1691	90.0	90.0	90.0
oqmd-1215237	box	-3.991	-3.991	2.5624	4.3922	4.3431	90.0	90.0	90.0
mp-1194030	dynamic	-3.9709	-3.9709	8.6019	8.6019	4.6065	90.0	90.0	90.0
mp-1245108	static	-3.9654	-3.9654	10.3859	10.6919	10.7704	93.1	91.7	91.2
mp-1245108	dynamic	-3.964	-3.964	10.346	10.7256	10.8018	92.4	90.8	90.8
oqmd-21053	box	-3.9565	-3.9565	8.5071	8.5071	4.6447	90.0	90.0	90.0
mp-1194030	box	-3.95	-3.95	8.477	8.477	4.6589	90.0	90.0	90.0
mp-1245108	box	-3.914	-3.914	10.5235	10.5496	10.8843	90.4	91.8	91.8
oqmd-1215059	box	-3.8174	-3.8174	2.7217	4.0857	8.9267	90.0	90.0	90.0
A5--beta-Sn	static	-3.629	-3.629	4.667	4.667	2.4302	90.0	90.0	90.0
mp-1096950	static	-3.5569	-3.5569	2.5227	2.5227	2.4982	90.0	90.0	120.0
Ah--alpha-Po--sc	static	-3.4175	-3.4175	2.2421	2.2421	2.2421	90.0	90.0	90.0
oqmd-1215950	box	-3.1876	-3.1876	3.8695	4.1278	3.8835	90.0	119.6	90.0
A7--alpha-As	box	-3.1046	-3.1046	3.427	3.427	9.0029	90.0	90.0	120.0
A4--C--dc	static	-2.7063	-2.7063	5.4137	5.4137	5.4137	90.0	90.0	90.0
oqmd-21731	box	0.0	0.0	5.3	5.3	15.9484	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	-3.5708	-3.5951	5.3663	5.3663	5.3663	90.0	90.0	90.0
oqmd-1236617	static	-1.8628	-1.8871	10.246	10.246	10.246	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0	-0.0243	12.6977	12.6977	12.6977	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0	-0.0243	14.1764	14.1764	14.1764	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.0	-0.0243	12.7164	12.7164	12.7164	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	-4.1678	-4.1952	3.5254	3.5254	3.5254	90.0	90.0	90.0
oqmd-299961	dynamic	-4.165	-4.1923	3.5219	3.5219	7.0656	90.0	90.0	90.0
oqmd-323840	dynamic	-4.1607	-4.188	4.9801	4.9801	4.0944	90.0	90.0	120.0
oqmd-323840	box	-4.1602	-4.1875	4.9811	4.9811	4.0939	90.0	90.0	120.0
mp-1225694	box	-4.1048	-4.1321	2.8238	4.0046	7.9715	90.0	90.0	90.0
D0_3--BiF3	static	-4.0959	-4.1232	5.6243	5.6243	5.6243	90.0	90.0	90.0
A15--Cr3Si	static	-4.0304	-4.0577	4.4943	4.4943	4.4943	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0	-0.0273	7.7757	7.7757	7.7757	90.0	90.0	90.0
A15--Cr3Si	static	-0.0	-0.0273	9.8356	9.8356	9.8356	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.0273	12.6977	12.6977	12.6977	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0	-0.0273	11.2532	11.2532	11.2532	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	-0.0273	9.3892	9.3892	9.3892	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	-0.0273	13.9604	13.9604	13.9604	90.0	90.0	90.0
D0_3--BiF3	box	0.0	-0.0273	12.7164	12.7164	12.7164	90.0	90.0	90.0
A15--Cr3Si	box	0.0	-0.0273	9.8501	9.8501	9.8501	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	-3.7681	-3.7772	5.577	5.577	5.577	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0091	12.7014	12.7014	12.7014	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0	-0.0091	13.7394	13.7394	13.7394	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	-4.1292	-4.1414	2.5216	2.5216	5.9631	90.0	90.0	120.0
mp-1077745	dynamic	-3.9467	-3.9589	6.425	6.425	6.425	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.724	-3.7362	5.5061	5.5061	5.5061	90.0	90.0	90.0
mp-1224697	box	-3.4834	-3.4956	3.3648	3.3648	4.1173	90.0	90.0	120.0
oqmd-1232964	box	-3.076	-3.0881	5.3525	5.3525	3.4636	90.0	90.0	90.0
oqmd-1236414	static	-2.1867	-2.1989	10.8719	10.8719	10.8719	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0	-0.0122	12.7014	12.7014	12.7014	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0	-0.0122	13.9232	13.9232	13.9232	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	-3.7659	-3.7659	5.7175	5.7175	5.7175	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.6881	-3.6881	3.6213	3.6213	3.6213	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.6504	-3.6504	4.5723	4.5723	4.5723	90.0	90.0	90.0
mp-1221628	dynamic	-3.6432	-3.6432	2.6344	2.6344	8.3865	90.0	90.0	120.0
mp-1221628	box	-3.6431	-3.6431	2.6344	2.6344	8.3937	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-1221991	dynamic	-3.0754	-3.0754	6.1101	6.3505	6.1867	90.0	90.4	90.0
mp-1221991	box	-3.0502	-3.0502	6.2486	6.2508	6.2608	90.0	91.0	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	-4.1806	-4.1897	4.4826	4.4826	4.4826	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.1728	-4.1819	3.482	3.482	3.482	90.0	90.0	90.0
mp-1224780	dynamic	-4.1701	-4.1792	2.985	3.8857	7.8317	90.0	90.0	90.0
mp-1224780	box	-4.1645	-4.1736	2.9647	3.9121	7.8073	90.0	90.0	90.0
oqmd-319063	dynamic	-4.1461	-4.1552	4.9157	4.9157	4.0817	90.0	90.0	120.0
oqmd-319063	box	-4.1461	-4.1552	4.916	4.916	4.0821	90.0	90.0	120.0
oqmd-301533	static	-4.1339	-4.143	3.4293	3.4293	7.3667	90.0	90.0	90.0
D0_3--BiF3	static	-4.125	-4.1341	5.6104	5.6104	5.6104	90.0	90.0	90.0
mp-1224827	dynamic	-4.0948	-4.1039	2.534	2.534	24.1654	90.0	90.0	120.0
mp-1224827	static	-4.0948	-4.1039	2.534	2.534	24.165	90.0	90.0	120.0
mp-1224827	box	-4.0822	-4.0913	2.5335	2.5335	23.9471	90.0	90.0	120.0
A15--Cr3Si	dynamic	-0.0007	-0.0098	9.4262	9.4262	9.4262	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0	-0.0091	7.778	7.778	7.778	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.0091	12.7014	12.7014	12.7014	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0	-0.0091	13.7394	13.7394	13.7394	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	-0.0091	9.1054	9.1054	9.1054	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	-4.2668	-4.2814	2.5007	2.5007	16.903	90.0	90.0	90.0
mp-1225009	box	-4.2604	-4.275	2.9389	2.9389	12.6885	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-1221635	dynamic	-3.8271	-3.8271	2.8498	4.0199	20.2616	90.0	90.0	90.0
mp-1221635	box	-3.8268	-3.8268	2.8482	4.0209	20.267	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	-3.4268	-3.4268	2.8647	2.8647	2.8647	90.0	90.0	90.0
L1_0--AuCu	dynamic	-3.3941	-3.3941	2.5526	2.5526	3.581	90.0	90.0	90.0
L1_0--AuCu	box	-3.3827	-3.3827	2.6497	2.6497	3.2903	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-2.7882	-2.7882	4.7072	4.7072	4.7072	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-1.9732	-1.9732	4.5288	4.5288	4.5288	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-1.9457	-1.9457	5.2612	5.2612	5.2612	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-1.9431	-1.9431	5.5784	5.5784	5.5784	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	-3.1224	-3.1224	3.5712	3.5712	3.5712	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.104	-3.104	5.6869	5.6869	5.6869	90.0	90.0	90.0
mp-999545	box	-3.0769	-3.0769	2.5838	3.4878	5.1696	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.0631	-3.0631	4.553	4.553	4.553	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	-3.9509	-3.9692	5.6079	5.6079	5.6079	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0182	12.7014	12.7014	12.7014	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0	-0.0182	13.7394	13.7394	13.7394	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	-4.3406	-4.3588	2.4733	2.4733	3.3736	90.0	90.0	90.0
L1_0--AuCu	box	-4.3123	-4.3306	2.9349	2.9349	2.5006	90.0	90.0	90.0
oqmd-1220313	box	-4.3008	-4.3191	4.0259	2.4736	4.1721	90.0	90.0	90.0
B2--CsCl	static	-4.2828	-4.301	2.7873	2.7873	2.7873	90.0	90.0	90.0
mp-1224976	dynamic	-4.1734	-4.1916	2.4925	2.4925	11.8382	90.0	90.0	120.0
oqmd-1229478	dynamic	-4.1658	-4.1841	2.4895	2.4895	3.9602	90.0	90.0	120.0
B1--NaCl--rock-salt	static	-3.7291	-3.7474	4.7583	4.7583	4.7583	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.8575	-2.8757	5.3593	5.3593	5.3593	90.0	90.0	90.0
B2--CsCl	static	-0.0	-0.0182	6.3507	6.3507	6.3507	90.0	90.0	90.0
L1_0--AuCu	box	-0.0	-0.0182	5.7068	5.7068	7.4738	90.0	90.0	90.0
L1_0--AuCu	static	-0.0	-0.0182	5.7069	5.7069	7.4737	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.0	-0.0182	10.9997	10.9997	10.9997	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0	-0.0182	12.7014	12.7014	12.7014	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0	-0.0182	12.3101	12.3101	12.3101	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0	-0.0182	14.1798	14.1798	14.1798	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	-0.0182	7.9417	7.9417	7.9417	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	-0.0182	6.7954	6.7954	10.0812	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	-4.095	-4.1193	6.4919	6.4919	6.4919	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.7706	-3.7949	5.4675	5.4675	5.4675	90.0	90.0	90.0
oqmd-1236413	static	-2.1001	-2.1244	10.7475	10.7475	10.7475	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0	-0.0243	12.7014	12.7014	12.7014	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0	-0.0243	13.9232	13.9232	13.9232	90.0	90.0	90.0
oqmd-1236413	box	0.0033	-0.021	22.1692	22.1692	22.1692	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	-4.4135	-4.4408	3.4613	3.4613	3.4613	90.0	90.0	90.0
oqmd-322617	dynamic	-4.3769	-4.4043	4.8887	4.8887	4.0293	90.0	90.0	120.0
oqmd-322617	box	-4.3755	-4.4028	4.8896	4.8896	4.027	90.0	90.0	120.0
mp-1007855	dynamic	-4.3643	-4.3917	3.4413	3.4413	7.0906	90.0	90.0	90.0
mp-1079337	dynamic	-4.3365	-4.3638	4.0405	4.8648	4.2919	90.0	90.0	90.0
mp-1079337	box	-4.3322	-4.3595	4.0308	4.8883	4.2621	90.0	90.0	90.0
mp-1225078	dynamic	-4.3093	-4.3366	2.4942	2.4942	23.906	90.0	90.0	120.0
mp-1225078	box	-4.3083	-4.3356	2.4943	2.4943	23.8631	90.0	90.0	120.0
A15--Cr3Si	dynamic	-4.2472	-4.2745	4.4732	4.4732	4.4732	90.0	90.0	90.0
D0_3--BiF3	static	-4.2446	-4.2719	5.569	5.569	5.569	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0	-0.0273	7.778	7.778	7.778	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.0273	12.7014	12.7014	12.7014	90.0	90.0	90.0
A15--Cr3Si	static	-0.0	-0.0273	9.8403	9.8403	9.8403	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0	-0.0273	11.0374	11.0374	11.0374	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	-0.0273	9.1054	9.1054	9.1054	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	-0.0273	13.7394	13.7394	13.7394	90.0	90.0	90.0
A15--Cr3Si	box	0.0	-0.0273	9.8415	9.8415	9.8415	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	static	-2.0122	-2.0122	11.1625	11.1625	11.1625	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)
L1_2--AuCu3	dynamic	-3.2968	-3.3059	3.5399	3.5399	3.5399	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.2109	-3.22	4.5342	4.5342	4.5342	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.197	-3.2061	5.2771	5.2771	5.2771	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	-3.6901	-3.7083	2.5233	2.5233	3.5105	90.0	90.0	90.0
B2--CsCl	dynamic	-3.6437	-3.6619	2.833	2.833	2.833	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.2009	-3.2191	4.6523	4.6523	4.6523	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.3705	-2.3887	5.0344	5.0344	5.0344	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	-4.0609	-4.0882	3.5419	3.5419	3.5419	90.0	90.0	90.0
D0_3--BiF3	static	-3.9258	-3.9531	5.5104	5.5104	5.5104	90.0	90.0	90.0
A15--Cr3Si	static	-3.8597	-3.8871	4.5239	4.5239	4.5239	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	-4.4138	-4.4503	3.52	3.52	3.52	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.4089	-4.4453	2.4873	2.4873	8.1718	90.0	90.0	120.0
oqmd-1216067	dynamic	-4.4074	-4.4439	2.4867	2.4867	18.4268	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-4.4045	-4.441	2.4855	2.4855	4.1096	90.0	90.0	120.0
oqmd-1215262	box	-4.404	-4.4404	2.4787	4.3167	4.1104	90.0	90.0	90.0
A2--W--bcc	static	-4.3374	-4.3739	2.812	2.812	2.812	90.0	90.0	90.0
oqmd-1214906	dynamic	-4.3262	-4.3627	6.093	6.093	6.093	90.0	90.0	90.0
oqmd-1214906	box	-4.3248	-4.3613	6.092	6.092	6.092	90.0	90.0	90.0
oqmd-1214817	dynamic	-4.3173	-4.3538	8.6877	8.6877	8.6877	90.0	90.0	90.0
oqmd-1214817	box	-4.3141	-4.3506	8.6852	8.6852	8.6852	90.0	90.0	90.0
A15--beta-W	static	-4.2817	-4.3182	4.4904	4.4904	4.4904	90.0	90.0	90.0
oqmd-1215084	box	-4.2178	-4.2543	2.4895	4.2316	9.0083	90.0	90.0	90.0
oqmd-1214728	box	-4.1214	-4.1579	2.4244	2.4244	8.3751	90.0	90.0	90.0
A5--beta-Sn	box	-4.0191	-4.0555	4.5769	4.5769	2.4183	90.0	90.0	90.0
mp-1014111	box	-3.8731	-3.9096	2.4596	2.4596	13.529	89.1	88.9	60.0
mp-1014111	dynamic	-3.8731	-3.9096	2.4596	2.4596	13.5244	89.1	88.9	60.0
mp-1014111	static	-3.8731	-3.9096	2.4596	2.4596	13.5289	89.1	88.9	60.0
Ah--alpha-Po--sc	static	-3.8721	-3.9085	2.3657	2.3657	2.3657	90.0	90.0	90.0
mp-1094136	box	-3.6751	-3.7116	2.4298	4.2084	15.3203	90.0	90.0	90.0
A7--alpha-As	box	-3.4432	-3.4796	3.1599	3.1599	10.266	90.0	90.0	120.0
oqmd-1215975	box	-3.4012	-3.4376	3.9556	3.9556	4.4131	90.0	90.0	120.0
A4--C--dc	static	-2.9388	-2.9752	5.1966	5.1966	5.1966	90.0	90.0	90.0