× 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.

1990--Ackland-G-J-Vitek-V--Cu-Ag-Au

Citation: G.J. Ackland, and V. Vitek (1990), "Many-body potentials and atomic-scale relaxations in noble-metal alloys", Physical Review B, 41(15), 10324-10333. DOI: 10.1103/physrevb.41.10324.

Abstract: We derive empirical many-body potentials for noble-metal alloy systems in the framework of the Finnis-Sinclair model [Philos. Mag. A 50, 45 (1984)] which is based on a second-moment approximation to the tight-binding density of states for transition metals [F. Cyrot, J. Phys. Chem. Solids 29, 1235 (1968)]. The most important extension of the model is a simple incorporation of interspecies interactions which involves fitting the alloying energies. The importance of properly accounting for the local atomic relaxations when constructing the potentials is emphasized. The observed principal features of the phase diagrams of the alloys are all well reproduced by this scheme. Furthermore, reasonable concentration dependences of the alloy lattice parameter and elastic constants are obtained. This leads us to suggest that fine details of the electronic structure may be less important in determining atomic structures than are more global parameters such as atomic sizes and binding energies.

LAMMPS pair_style eam/fs (1990--Ackland-G-J--Cu-Ag-Au--LAMMPS--ipr1)

See Computed Properties
Notes: These files were provided by Jyri Kimari on 8 May 2023. The code_and_tests.zip folder contains the fortran program and input file used to generate the eam.fs file, plots of the potential functions,and plots of the binary alloying energies. For the alloying energies, two sizes were investigated (256 atoms and 32000 atoms) which respectively agree with the local and hydrostatic configurational sampling models (LCSM and HCSM) reported in the paper.
File(s):

CuAgAu.eam.fs
code_and_tests.zip

Implementation Information

This page displays computed properties for the 1990--Ackland-G-J--Cu-Ag-Au--LAMMPS--ipr1 implementation of the 1990--Ackland-G-J-Vitek-V--Cu-Ag-Au potential. Computed values for other implementations can be seen by clicking on the links below:

1990--Ackland-G-J--Cu-Ag-Au--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

1990--Ackland-G-J--Cu-Ag-Au--LAMMPS--ipr1/diatom

Click on plot to load interactive version

1990--Ackland-G-J--Cu-Ag-Au--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

1990--Ackland-G-J--Cu-Ag-Au--LAMMPS--ipr1/EvsR.Ag

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-124, oqmd-676271, oqmd-1214502
A15--beta-W = oqmd-1214947
A2--W--bcc = oqmd-1215125
A3'--alpha-La--double-hcp = mp-8566, oqmd-11876, oqmd-1215393
A3--Mg--hcp = mp-10597, oqmd-10125, oqmd-1215303
A4--C--dc = oqmd-1215482
A5--beta-Sn = oqmd-1215571
A6--In--bct = oqmd-1215660

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	-2.9674	-2.9674	4.086	4.086	4.086	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-2.9648	-2.9648	2.8814	2.8814	9.5248	90.0	90.0	120.0
mp-989737	dynamic	-2.9643	-2.9643	2.8802	2.8802	21.467	90.0	90.0	120.0
mp-989737	box	-2.9642	-2.9642	2.8799	2.8799	21.4739	90.0	90.0	120.0
oqmd-1216016	static	-2.9642	-2.9642	2.8799	2.8799	21.4727	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-2.9631	-2.9631	2.8773	2.8773	4.7885	90.0	90.0	120.0
oqmd-1215214	box	-2.9623	-2.9623	2.8648	5.0092	4.7887	90.0	90.0	90.0
A2--W--bcc	dynamic	-2.9288	-2.9288	3.3179	3.3179	3.3179	90.0	90.0	90.0
A15--beta-W	dynamic	-2.8978	-2.8978	5.2771	5.2771	5.2771	90.0	90.0	90.0
oqmd-1214769	dynamic	-2.8851	-2.8851	10.2374	10.2374	10.2374	90.0	90.0	90.0
oqmd-1214858	static	-2.8827	-2.8827	7.1586	7.1586	7.1586	90.0	90.0	90.0
oqmd-1214858	box	-2.8817	-2.8817	7.1586	7.1586	7.1586	90.0	90.0	90.0
oqmd-1214769	box	-2.8755	-2.8755	10.2096	10.2096	10.2096	90.0	90.0	90.0
oqmd-1214680	box	-2.704	-2.704	3.9848	9.7414	3.9849	90.0	90.0	90.0
A5--beta-Sn	static	-2.5662	-2.5662	5.2115	5.2115	2.7439	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-2.4236	-2.4236	2.7472	2.7472	2.7472	90.0	90.0	90.0
oqmd-1215749	box	-2.4158	-2.4158	3.7347	3.7347	5.126	90.0	90.0	120.0
oqmd-1215927	static	-2.1456	-2.1456	4.7145	4.7145	5.1369	90.0	90.0	120.0
A4--C--dc	dynamic	-1.9126	-1.9126	6.5986	6.5986	6.5986	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-1183214	dynamic	-3.2113	-3.2113	4.0195	4.0195	8.3456	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.2065	-3.2065	4.0619	4.0619	4.0619	90.0	90.0	90.0
mp-1183205	dynamic	-3.2011	-3.2011	5.7229	5.7229	4.7647	90.0	90.0	120.0
mp-1183205	box	-3.1996	-3.1996	5.7187	5.7187	4.765	90.0	90.0	120.0
A15--Cr3Si	static	-3.1338	-3.1338	5.2162	5.2162	5.2162	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.1155	-3.1155	6.608	6.608	6.608	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-304243	dynamic	-3.0522	-3.0522	3.9622	3.9622	8.0337	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.0491	-3.0491	3.9769	3.9769	3.9769	90.0	90.0	90.0
oqmd-324143	dynamic	-3.0421	-3.0421	5.6196	5.6196	4.6268	90.0	90.0	120.0
oqmd-324143	box	-3.0421	-3.0421	5.6207	5.6207	4.6253	90.0	90.0	120.0
mp-984351	box	-3.0421	-3.0421	5.6209	5.6209	4.625	90.0	90.0	120.0
A15--Cr3Si	dynamic	-2.9686	-2.9686	5.1194	5.1194	5.1194	90.0	90.0	90.0
D0_3--BiF3	static	-2.9392	-2.9392	6.36	6.36	6.36	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-1229092	dynamic	-3.4381	-3.4381	2.9101	2.9101	14.0467	90.0	90.0	120.0
mp-1183227	static	-3.4311	-3.4311	2.8906	2.8906	4.767	90.0	90.0	120.0
L1_0--AuCu	dynamic	-3.4253	-3.4253	2.8741	2.8741	4.0391	90.0	90.0	90.0
B2--CsCl	dynamic	-3.3692	-3.3692	3.3088	3.3088	3.3088	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-2.996	-2.996	5.2901	5.2901	5.2901	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.3867	-2.3867	5.8238	5.8238	5.8238	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-1183224	dynamic	-3.6241	-3.6241	4.0158	4.0158	8.355	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.6192	-3.6192	4.0616	4.0616	4.0616	90.0	90.0	90.0
mp-985287	dynamic	-3.6123	-3.6123	5.7131	5.7131	4.7719	90.0	90.0	120.0
mp-985287	box	-3.6119	-3.6119	5.7123	5.7123	4.7734	90.0	90.0	120.0
A15--Cr3Si	dynamic	-3.5733	-3.5733	5.2256	5.2256	5.2256	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.5277	-3.5277	6.6205	6.6205	6.6205	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	-3.1902	-3.1902	3.033	3.033	3.033	90.0	90.0	90.0
oqmd-1217434	dynamic	-3.1889	-3.1889	4.3694	2.7867	4.6758	90.0	90.0	90.0
L1_0--AuCu	dynamic	-3.1881	-3.1881	2.7626	2.7626	3.7746	90.0	90.0	90.0
oqmd-1217434	box	-3.1835	-3.1835	4.3812	2.8031	4.6251	90.0	90.0	90.0
oqmd-1227900	dynamic	-3.1695	-3.1695	2.8046	2.8046	4.2584	90.0	90.0	120.0
oqmd-328902	box	-3.1588	-3.1588	2.787	2.787	13.2276	90.0	90.0	120.0
B1--NaCl--rock-salt	static	-2.8461	-2.8461	4.9295	4.9295	4.9295	90.0	90.0	90.0
oqmd-1224414	box	-2.2735	-2.2735	3.9073	3.9073	6.2672	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-2.27	-2.27	5.5032	5.5032	5.5032	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-853150	static	-3.112	-3.112	5.8718	5.8718	5.8718	90.0	90.0	90.0
oqmd-937344	static	-2.9388	-2.9388	5.9552	5.9552	5.9552	90.0	90.0	90.0
oqmd-948593	static	-2.9316	-2.9316	5.9936	5.9936	5.9936	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	-3.4286	-3.4286	6.068	6.068	6.068	90.0	90.0	90.0
mp-1093618	static	-2.0848	-2.0848	8.965	9.1853	12.6552	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	-3.3793	-3.3793	3.7104	3.7104	3.7104	90.0	90.0	90.0
oqmd-325327	dynamic	-3.376	-3.376	5.2419	5.2419	4.3032	90.0	90.0	120.0
oqmd-325327	box	-3.374	-3.374	5.2466	5.2466	4.2973	90.0	90.0	120.0
oqmd-303059	dynamic	-3.3624	-3.3624	3.6462	3.6462	7.7989	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.3072	-3.3072	4.6785	4.6785	4.6785	90.0	90.0	90.0
D0_3--BiF3	static	-3.2956	-3.2956	5.8709	5.8709	5.8709	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	-3.789	-3.789	4.078	4.078	4.078	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.7856	-3.7856	2.8711	2.8711	9.5338	90.0	90.0	120.0
oqmd-1216020	dynamic	-3.7849	-3.7849	2.8695	2.8695	21.4897	90.0	90.0	120.0
oqmd-1216020	box	-3.7849	-3.7849	2.8691	2.8691	21.4974	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.7835	-3.7835	2.8655	2.8655	4.7961	90.0	90.0	120.0
oqmd-1215218	box	-3.782	-3.782	2.8476	5.0034	4.7964	90.0	90.0	90.0
A6--In--bct	box	-3.7775	-3.7775	2.7584	2.7584	4.6497	90.0	90.0	90.0
oqmd-1038224	dynamic	-3.7586	-3.7586	4.7612	4.7612	2.7375	90.0	90.0	120.0
oqmd-1038224	box	-3.7586	-3.7586	4.761	4.761	2.7375	90.0	90.0	120.0
A2--W--bcc	dynamic	-3.7526	-3.7526	3.3244	3.3244	3.3244	90.0	90.0	90.0
oqmd-1214684	box	-3.7523	-3.7523	4.7016	4.7024	6.6478	90.0	90.0	90.0
A15--beta-W	dynamic	-3.7249	-3.7249	5.28	5.28	5.28	90.0	90.0	90.0
oqmd-1214773	dynamic	-3.6963	-3.6963	10.2412	10.2412	10.2412	90.0	90.0	90.0
oqmd-1214862	box	-3.6797	-3.6797	7.1519	7.1519	7.1519	90.0	90.0	90.0
oqmd-1215040	box	-3.5357	-3.5357	3.4997	4.2575	10.0508	90.0	90.0	90.0
A7--alpha-As	box	-3.5005	-3.5005	2.8862	2.8862	17.7202	90.0	90.0	120.0
A5--beta-Sn	static	-3.444	-3.444	5.1896	5.1896	2.7429	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.3257	-3.3257	2.7322	2.7322	2.7322	90.0	90.0	90.0
A7--alpha-As	box	-3.2938	-3.2938	3.6351	3.6351	10.4	90.0	90.0	120.0
oqmd-1215931	box	-3.0391	-3.0391	4.6876	4.6876	5.1071	90.0	90.0	120.0
A4--C--dc	static	-2.6868	-2.6868	6.0813	6.0813	6.0813	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-301553	dynamic	-3.7827	-3.7827	3.9877	3.9877	8.0441	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.7787	-3.7787	3.9973	3.9973	3.9973	90.0	90.0	90.0
mp-1184004	dynamic	-3.7682	-3.7682	5.6278	5.6278	4.6936	90.0	90.0	120.0
mp-1184004	box	-3.7675	-3.7675	5.6328	5.6328	4.6893	90.0	90.0	120.0
A15--Cr3Si	dynamic	-3.7129	-3.7129	5.1505	5.1505	5.1505	90.0	90.0	90.0
oqmd-301553	box	-3.6713	-3.6713	4.7385	4.7385	5.8518	90.0	90.0	90.0
D0_3--BiF3	static	-3.6562	-3.6562	6.4514	6.4514	6.4514	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-1225742	dynamic	-3.7401	-3.7401	2.8425	2.8425	34.8447	90.0	90.0	120.0
mp-1225742	box	-3.7241	-3.7241	2.8427	2.8427	34.6015	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)
oqmd-10713	dynamic	-3.7246	-3.7246	3.8828	3.8941	39.3014	90.0	90.0	90.0
oqmd-10713	static	-3.7246	-3.7246	3.8826	3.8942	39.3039	90.0	90.0	90.0
L1_0--AuCu	dynamic	-3.724	-3.724	2.7572	2.7572	3.9016	90.0	90.0	90.0
mp-1225677	dynamic	-3.6883	-3.6883	2.7862	2.7862	13.4414	90.0	90.0	120.0
oqmd-10713	box	-3.6629	-3.6629	3.18	4.2414	42.6058	90.0	90.0	90.0
B2--CsCl	dynamic	-3.6556	-3.6556	3.0614	3.0614	3.0614	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.3342	-3.3342	5.009	5.009	5.009	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.7653	-2.7653	5.4565	5.4565	5.4565	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	-3.6569	-3.6569	3.7477	3.7477	3.7477	90.0	90.0	90.0
oqmd-301102	dynamic	-3.6438	-3.6438	3.6887	3.6887	7.8483	90.0	90.0	90.0
oqmd-301102	box	-3.5889	-3.5889	4.216	4.216	5.9	90.0	90.0	90.0
D0_3--BiF3	static	-3.5889	-3.5889	5.9417	5.9417	5.9417	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.572	-3.572	4.7132	4.7132	4.7132	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-1225761	dynamic	-3.5381	-3.5381	2.705	2.705	31.6453	90.0	90.0	120.0
mp-1225761	box	-3.5331	-3.5331	2.7007	2.7007	31.8659	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)
A1--Cu--fcc	dynamic	-3.518	-3.518	3.615	3.615	3.615	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.5138	-3.5138	2.5509	2.5509	8.4173	90.0	90.0	120.0
oqmd-1216034	dynamic	-3.5127	-3.5127	2.5489	2.5489	19.0023	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.5105	-3.5105	2.5456	2.5456	4.2476	90.0	90.0	120.0
oqmd-1215232	box	-3.5101	-3.5101	2.538	4.4242	4.2475	90.0	90.0	90.0
A2--W--bcc	dynamic	-3.4566	-3.4566	2.8382	2.8382	2.8382	90.0	90.0	90.0
A6--In--bct	box	-3.4555	-3.4555	2.7769	2.7769	2.9921	90.0	90.0	90.0
oqmd-1214876	dynamic	-3.4432	-3.4432	6.2353	6.2353	6.2353	90.0	90.0	90.0
oqmd-1214876	box	-3.4418	-3.4418	6.2371	6.2371	6.2371	90.0	90.0	90.0
A15--beta-W	dynamic	-3.4338	-3.4338	4.614	4.614	4.614	90.0	90.0	90.0
oqmd-1214787	dynamic	-3.4224	-3.4224	8.8877	8.8877	8.8877	90.0	90.0	90.0
oqmd-1214787	box	-3.4165	-3.4165	8.8834	8.8834	8.8834	90.0	90.0	90.0
mp-1120774	static	-3.4055	-3.4055	2.5446	2.5446	24.8132	90.0	90.0	120.0
mp-1120774	dynamic	-3.4055	-3.4055	2.5446	2.5446	24.813	90.0	90.0	120.0
mp-1120774	box	-3.4044	-3.4044	2.544	2.544	24.7543	90.0	90.0	120.0
oqmd-1215054	box	-3.3086	-3.3086	4.2452	8.8227	2.5858	90.0	90.0	90.0
oqmd-1277912	static	-3.1922	-3.1922	11.5686	11.5686	11.5686	90.0	90.0	90.0
oqmd-1277912	box	-3.19	-3.19	11.564	11.564	11.564	90.0	90.0	90.0
mp-1059259	box	-3.1625	-3.1625	6.2125	2.5194	3.1539	90.0	90.2	90.0
A5--beta-Sn	static	-3.1557	-3.1557	4.4411	4.4411	2.3932	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-2.9271	-2.9271	2.3085	2.3085	2.3085	90.0	90.0	90.0
oqmd-1215945	static	-2.8018	-2.8018	3.877	3.877	3.8589	90.0	90.0	120.0
A7--alpha-As	box	-2.7929	-2.7929	3.144	3.144	8.5609	90.0	90.0	120.0
A4--C--dc	static	-2.4083	-2.4083	5.2755	5.2755	5.2755	90.0	90.0	90.0
mp-1056079	static	-1.9079	-1.9079	11.8429	2.1924	22.7476	90.0	101.9	90.0