Interatomic Potentials Repository

2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au

Citation: D.S. Oliveira, and M.A. Cotta (2021), "Role of Group V Atoms during GaAs Nanowire Growth Revealed by Molecular Dynamics Simulations: Implications in the Formation of Sharp Interfaces", ACS Applied Nano Materials 4(3), 2903–2909. DOI: 10.1021/acsanm.1c00057.

Abstract: Understanding atomistic mechanisms for catalyst-assisted nanowire growth is an essential step to improve control over the properties of these versatile nanomaterials. However, in silico approaches for III-V nanowire growth have been hindered so far mainly by the limited number of interatomic potentials. Here, we present an original interatomic potential for molecular dynamics simulations of Au-catalyzed GaAs nanowire growth. Our simulations provide important insights about the atomic distribution in the nanowire catalyst and the role of As atoms during GaAs nanowire growth. We show that a stable, thin layer of As around the catalyst is essential for nanowire growth and that the composition of the region close to the solid-liquid interface is nonuniform, alternating between Ga-rich and As/Au-rich layers. These features contribute to the reservoir effect, enlarging interface widths when exchanging group III or V species for heterostructure growth. Our simulation results also provide directions for challenging in situ experiments to further probe the existence of this thin As layer on the catalyst surface, as well as for finding improved conditions to obtain sharp interfaces in nanowires with axial heterostructures.

Notes: This potential was specifically designed for simulating Au catalyzed GaAs nanowires. It should not be used for simulations involving interatomic distances below 1.8 Å, as the fitting was optimized for larger distances. Additionally, the cutoff distance applied was 6 Å.
LAMMPS pair_style adp (2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1)

See Computed Properties
Notes: This file was provided by Douglas Soares de Oliveira on November 12, 2024.
File(s):
GaAsAu.lammps

Implementation Information

This page displays computed properties for the 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 implementation of the 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au potential. Computed values for other implementations can be seen by clicking on the links below:

2021--Oliveira-D-S--Ga-As-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

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2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1/diatom

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2021--Oliveira-D-S--Ga-As-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:

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2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1/EvsR.As

Crystal Structure Predictions

Computed lattice constants and cohesive/potential energies are displayed for a variety of crystal structures. The values displayed here are obtained using the following process.

Initial crystal structure guesses are taken from:
1. The iprPy E_vs_r_scan calculation results (shown above) by identifying all energy minima along the measured curves for a given crystal prototype + composition.
2. Structures in the Materials Project and OQMD DFT databases.
All initial guesses are relaxed using three independent methods using a 10x10x10 supercell:
1. "box": The system's lattice constants are adjusted to zero pressure without internal relaxations using the iprPy relax_box calculation with a strainrange of 1e-6.
2. "static": The system's lattice and atomic positions are statically relaxed using the iprPy relax_static calculation with a minimization force tolerance of 1e-10 eV/Angstrom.
3. "dynamic": The system's lattice and atomic positions are dynamically relaxed for 10000 timesteps of 0.01 ps using the iprPy relax_dynamic calculation with an nph integration plus Langevin thermostat. The final configuration is then used as input in running an iprPy relax_static calculation with a minimization force tolerance of 1e-10 eV/Angstrom.
The relaxed structures obtained from #2 are then evaluated using the spglib package to identify an ideal crystal unit cell based on the results.
The space group information of the ideal unit cells is compared to the space group information of the corresponding reference structures to identify which structures transformed upon relaxation. The structures that did not transform to a different structure are listed in the table(s) below. The "method" field indicates the most rigorous relaxation method where the structure did not transform. The space group information is also used to match the DFT reference structures to the used prototype, where possible.
The cohesive energy, E_coh, is calculated from the measured potential energy per atom, E_pot$, by subtracting the isolated energy averaged across all atoms in the unit cell. The isolated atom energies of each species model is obtained either by evaluating a single atom atomic configuration, or by identifying the first energy plateau from the diatom scan calculations for r > 2 Å.

The calculation methods used are implemented into iprPy as the following calculation styles

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
The presence of any structures in this list does not guarantee that those structures are stable. Also, the lowest energy structure may not be included in this list.
Multiple values for the same crystal structure but different lattice constants are possible. This is because multiple energy minima are possible for a given structure and interatomic potential. Having multiple energy minima for a structure does not necessarily make the potential "bad" as unwanted configurations may be unstable or correspond to conditions that may not be relevant to the problem of interest (eg. very high strains).
NIST disclaimer

Version Information:

2025-07-02. All "mp-" reference structure calculations were re-relaxed using the updated Materials Project database rather than the original database structures. Also, a bug was fixed that caused the "static" relaxations to occasionally throw unnecessary errors. This was fixed and all affected calculations were reset and performed again.
2022-05-27. The "box" method results have all been redone with an updated methodology more suited for non-orthogonal systems.
2020-12-18. Cohesive energies have been corrected by making them relative to the energies of the isolated atoms. The previous cohesive energy values are now listed as the potential energies.
2019-06-07. Structures with positive or near zero cohesive energies removed from the display tables. All values still present in the raw data files.
2019-04-26. Calculations now computed for each implementation. Results for hcp, double hcp, α-As and L1₀ prototypes regenerated from different unit cell representations.
2018-06-14. Methodology completely changed affecting how the information is displayed. Calculations involving MEAM potentials corrected.
2016-09-28. Values for simple compounds added. All identified energy minima for each structure are listed. The existing elemental data was regenerated. Most values are consistent with before, but some differences have been noted. Specifically, variations are seen with some values for potentials where the elastic constants don't vary smoothly near the equilibrium state. Additionally, the inclusion of some high-energy structures has changed based on new criteria for identifying when structures have relaxed to another structure.
2016-04-07. Values for elemental crystal structures added. Only values for the global energy minimum of each unique structure given.

Select a composition:

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Reference structure matches:
A1--Cu--fcc = mp-1096826, oqmd-1214505
A15--beta-W = oqmd-1214950, oqmd-1280309
A2--W--bcc = oqmd-1215128
A3'--alpha-La--double-hcp = oqmd-1215396
A3--Mg--hcp = oqmd-1215306
A4--C--dc = oqmd-1215485
A5--beta-Sn = oqmd-1215574
A6--In--bct = oqmd-1215663
A7--alpha-As = mp-11, oqmd-584983, oqmd-594530, oqmd-626962, oqmd-629520, oqmd-629522, oqmd-629523, oqmd-629525, oqmd-1215752
Ah--alpha-Po--sc = mp-10, oqmd-685982, oqmd-686253, oqmd-686254, oqmd-686255, oqmd-1214594

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	static	-5.953	-5.9526	2.6096	2.6096	2.6096	90.0	90.0	90.0
A3--Mg--hcp	static	-5.9158	-5.9154	2.36	2.36	3.8539	90.0	90.0	120.0
A3'--alpha-La--double-hcp	static	-5.8564	-5.856	2.36	2.36	7.7077	90.0	90.0	120.0
A1--Cu--fcc	static	-5.7984	-5.798	3.3658	3.3658	3.3658	90.0	90.0	90.0
A6--In--bct	static	-5.7931	-5.7927	2.32	2.32	3.48	90.0	90.0	90.0
A15--beta-W	static	-5.5723	-5.5719	4.2	4.2	4.2	90.0	90.0	90.0
A5--beta-Sn	static	-4.4557	-4.4553	4.1268	4.1268	2.2697	90.0	90.0	90.0
A4--C--dc	dynamic	-4.2638	-4.2634	5.8799	5.8799	5.8799	90.0	90.0	90.0
A7--alpha-As	dynamic	-4.1243	-4.1239	4.0666	4.0666	12.2842	90.0	90.0	120.0
A7--alpha-As	static	-4.0398	-4.0394	3.9043	3.9043	11.8773	90.0	90.0	120.0
A7--alpha-As	static	-4.0398	-4.0394	3.9043	3.9043	11.8772	90.0	90.0	120.0
A7--alpha-As	static	-4.0397	-4.0393	3.9044	3.9044	11.877	90.0	90.0	120.0
A7--alpha-As	static	-4.0396	-4.0392	3.9045	3.9045	11.8768	90.0	90.0	120.0
mp-158	static	-3.9796	-3.9792	3.8173	11.883	4.6291	90.0	90.0	90.0
mp-158	box	-3.9795	-3.9791	3.8312	11.8851	4.6115	90.0	90.0	90.0
oqmd-601296	box	-3.8974	-3.897	3.8002	11.9094	4.4918	90.0	90.0	90.0
A7--alpha-As	box	-3.8952	-3.8948	3.8634	3.8634	11.0462	90.0	90.0	120.0
A7--alpha-As	static	-3.8784	-3.878	3.8661	3.8661	10.9384	90.0	90.0	120.0
A7--alpha-As	static	-3.8783	-3.8779	3.8663	3.8663	10.9386	90.0	90.0	120.0
A7--alpha-As	static	-3.8783	-3.8779	3.8664	3.8664	10.9387	90.0	90.0	120.0
oqmd-601296	static	-3.8779	-3.8775	3.747	11.304	4.5889	90.0	90.0	90.0
A7--alpha-As	box	-3.8737	-3.8733	3.8677	3.8677	10.9065	90.0	90.0	120.0
A7--alpha-As	box	-3.8694	-3.869	3.8691	3.8691	10.8765	90.0	90.0	120.0
oqmd-1215039	box	-3.8622	-3.8618	3.7878	12.0431	4.3986	90.0	90.0	90.0
oqmd-1214772	static	-3.8578	-3.8574	11.5095	11.5095	11.5095	90.0	90.0	90.0
A7--alpha-As	box	-3.8551	-3.8547	3.8739	3.8739	10.7771	90.0	90.0	120.0
A7--alpha-As	box	-3.855	-3.8546	3.874	3.874	10.7764	90.0	90.0	120.0
A7--alpha-As	box	-3.8525	-3.8521	3.8749	3.8749	10.7592	90.0	90.0	120.0
A7--alpha-As	box	-3.8492	-3.8488	3.8761	3.8761	10.7368	90.0	90.0	120.0
A7--alpha-As	box	-3.8491	-3.8487	3.8761	3.8761	10.7364	90.0	90.0	120.0
A7--alpha-As	box	-3.8474	-3.847	3.8768	3.8768	10.7245	90.0	90.0	120.0
oqmd-1285224	static	-3.8464	-3.846	3.8682	9.2092	2.8035	90.0	90.0	90.0
A7--alpha-As	box	-3.8462	-3.8458	3.8772	3.8772	10.7162	90.0	90.0	120.0
oqmd-1214683	static	-3.8435	-3.8431	3.8631	2.8032	4.5898	90.0	90.0	90.0
oqmd-1215039	static	-3.8421	-3.8417	3.8183	11.3763	4.3829	90.0	90.0	90.0
oqmd-1215930	static	-3.8216	-3.8212	4.4351	4.4351	6.0	90.0	90.0	120.0
oqmd-1285224	box	-3.7905	-3.7901	3.8785	8.6194	2.8072	90.0	90.0	90.0
oqmd-1214683	box	-3.7845	-3.7841	3.8866	2.8084	4.2727	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.7403	-3.7399	2.34	2.34	2.34	90.0	90.0	90.0
oqmd-1214772	box	-3.7401	-3.7397	11.1408	11.1408	11.1408	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.7324	-3.732	2.8168	2.8168	2.8168	90.0	90.0	90.0
A6--In--bct	box	-3.7018	-3.7014	2.7048	2.7048	8.1949	90.0	90.0	90.0
A5--beta-Sn	static	-3.608	-3.6076	5.6224	5.6224	2.8194	90.0	90.0	90.0
oqmd-1215217	static	-3.5386	-3.5382	3.1027	4.9751	5.6385	90.0	90.0	90.0
oqmd-1215217	box	-3.5384	-3.538	2.8134	5.5479	5.6692	90.0	90.0	90.0
A5--beta-Sn	box	-3.534	-3.5336	5.2434	5.2434	3.2538	90.0	90.0	90.0
oqmd-1214861	box	-3.4624	-3.462	7.8025	7.8025	7.8025	90.0	90.0	90.0
mp-1182332	static	-3.3438	-3.3434	7.4851	7.4851	2.3643	90.0	90.0	90.0
A7--alpha-As	static	-3.254	-3.2536	3.4661	3.4661	9.6254	90.0	90.0	120.0
A2--W--bcc	static	-3.1028	-3.1024	3.4808	3.4808	3.4808	90.0	90.0	90.0
A3--Mg--hcp	static	-3.0831	-3.0827	3.1398	3.1398	5.1129	90.0	90.0	120.0
A3'--alpha-La--double-hcp	static	-3.0813	-3.0809	3.1407	3.1407	10.2249	90.0	90.0	120.0
A3'--alpha-La--double-hcp	static	-3.0811	-3.0807	3.1373	3.1373	10.2288	90.0	90.0	120.0
A1--Cu--fcc	static	-3.0796	-3.0792	4.442	4.442	4.442	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-3.0744	-3.074	3.0498	3.0498	10.8786	90.0	90.0	120.0
A3--Mg--hcp	box	-3.0739	-3.0735	3.0583	3.0583	5.3926	90.0	90.0	120.0
A6--In--bct	static	-3.0557	-3.0553	2.74	2.74	5.3378	90.0	90.0	90.0
A15--beta-W	static	-2.9554	-2.9551	5.5751	5.5751	5.5751	90.0	90.0	90.0
A5--beta-Sn	static	-2.386	-2.3856	6.6395	6.6395	3.9983	90.0	90.0	90.0
A4--C--dc	static	-2.3718	-2.3714	7.943	7.943	7.943	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-2.2976	-2.2972	3.5529	3.5529	3.5529	90.0	90.0	90.0
A2--W--bcc	static	-2.2745	-2.2741	4.1552	4.1552	4.1552	90.0	90.0	90.0
A15--beta-W	static	-2.2578	-2.2574	6.6066	6.6066	6.6066	90.0	90.0	90.0
A6--In--bct	static	-2.2513	-2.2509	3.4791	3.4791	6.0	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-2.1885	-2.1881	4.6528	4.6528	7.5979	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-2.1885	-2.1881	4.6528	4.6528	15.1958	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-2.1885	-2.1881	6.58	6.58	6.58	90.0	90.0	90.0
A3--Mg--hcp	box	-2.1348	-2.1344	3.6625	3.6625	5.9881	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-2.1348	-2.1344	3.6631	3.6631	11.9723	90.0	90.0	120.0
A1--Cu--fcc	static	-2.1348	-2.1344	5.1817	5.1817	5.1817	90.0	90.0	90.0
A2--W--bcc	box	-2.0781	-2.0777	3.95	3.95	3.95	90.0	90.0	90.0
A15--beta-W	static	-1.8259	-1.8255	7.855	7.855	7.855	90.0	90.0	90.0
A2--W--bcc	box	-1.7024	-1.702	5.426	5.426	5.426	90.0	90.0	90.0
A5--beta-Sn	dynamic	-1.4261	-1.4257	8.993	8.993	4.644	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-1.3558	-1.3554	4.6621	4.6621	4.6621	90.0	90.0	90.0
A4--C--dc	dynamic	-0.9685	-0.9681	10.7708	10.7708	10.7708	90.0	90.0	90.0
A7--alpha-As	dynamic	-0.8505	-0.8501	7.8332	7.8332	13.4304	90.0	90.0	120.0
A7--alpha-As	static	-0.8244	-0.824	7.4505	7.4505	16.2567	90.0	90.0	120.0
A5--beta-Sn	box	-0.6258	-0.6254	10.9925	10.9925	4.6649	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-0.36	-0.3596	5.6183	5.6183	9.1746	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-0.36	-0.3596	5.6183	5.6183	18.3492	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.36	-0.3596	7.9454	7.9454	7.9454	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.2438	-0.2434	6.4873	6.4873	6.4873	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.1843	-0.1839	5.6181	5.6181	5.6181	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.1843	-0.1839	10.8794	10.8794	5.6181	90.0	90.0	90.0
A4--C--dc	dynamic	-0.1238	-0.1234	12.9742	12.9742	12.9742	90.0	90.0	90.0
A7--alpha-As	dynamic	-0.0932	-0.0928	7.9376	7.9376	26.6433	90.0	90.0	120.0
A7--alpha-As	static	-0.0932	-0.0928	8.389	8.389	23.3435	90.0	90.0	120.0
A15--beta-W	dynamic	-0.0468	-0.0464	11.2358	11.2358	11.2358	90.0	90.0	90.0
A1--Cu--fcc	box	0.0213	0.0217	7.4841	7.4841	7.4841	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	-5.0088	-5.0085	5.1731	5.1731	5.1731	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.647	-3.6467	6.3534	6.3534	6.3534	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.5889	-0.5886	11.0925	11.0925	11.0925	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	-6.7265	-6.7294	5.0807	5.0807	5.0807	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-3.3512	-3.3541	6.7567	6.7567	6.7567	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2021	-0.2049	13.2541	13.2541	13.2541	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	-5.0603	-5.0641	5.0345	5.0345	5.0345	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.5279	-3.5317	6.2354	6.2354	6.2354	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.5206	-3.5244	6.2963	6.2963	6.2963	90.0	90.0	90.0
oqmd-1231553	static	-3.3418	-3.3456	5.9701	5.9701	3.8476	90.0	90.0	90.0
oqmd-1231553	box	-3.3357	-3.3395	6.1431	6.1431	3.8547	90.0	90.0	90.0
C1--CaF2--fluorite	static	-1.4817	-1.4855	11.9945	11.9945	11.9945	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0003	-0.0041	13.6983	13.6983	13.6983	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-425631	dynamic	-3.3509	-3.358	6.6637	6.6637	16.4731	90.0	90.0	120.0
oqmd-425631	static	-3.3479	-3.355	6.6795	6.6795	16.513	90.0	90.0	120.0
oqmd-425631	box	-3.2689	-3.2761	6.6593	6.6593	17.6919	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
D0_3--BiF3	static	-6.6738	-6.6735	5.1731	5.1731	5.1731	90.0	90.0	90.0
L1_2--AuCu3	static	-6.5985	-6.5982	3.1961	3.1961	3.1961	90.0	90.0	90.0
L1_2--AuCu3	static	-6.5246	-6.5243	3.3093	3.3093	3.3093	90.0	90.0	90.0
A15--Cr3Si	static	-6.4708	-6.4705	4.16	4.16	4.16	90.0	90.0	90.0
D0_3--BiF3	static	-3.3865	-3.3862	6.8752	6.8752	6.8752	90.0	90.0	90.0
L1_2--AuCu3	static	-3.3344	-3.3341	4.3587	4.3587	4.3587	90.0	90.0	90.0
A15--Cr3Si	static	-3.1608	-3.1605	5.5254	5.5254	5.5254	90.0	90.0	90.0
A15--Cr3Si	static	-2.1078	-2.1075	6.6564	6.6564	6.6564	90.0	90.0	90.0
A15--Cr3Si	box	-2.1062	-2.1059	6.6194	6.6194	6.6194	90.0	90.0	90.0
D0_3--BiF3	static	-2.0988	-2.0985	8.4234	8.4234	8.4234	90.0	90.0	90.0
A15--Cr3Si	static	-2.0866	-2.0863	6.8134	6.8134	6.8134	90.0	90.0	90.0
L1_2--AuCu3	box	-1.9999	-1.9996	5.2572	5.2572	5.2572	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.6684	-1.6681	6.536	6.536	6.536	90.0	90.0	90.0
D0_3--BiF3	static	-1.3666	-1.3663	10.7495	10.7495	10.7495	90.0	90.0	90.0
A15--Cr3Si	static	-0.9176	-0.9173	9.1845	9.1845	9.1845	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.5342	-0.5339	7.8953	7.8953	7.8953	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.3636	-0.3633	12.8956	12.8956	12.8956	90.0	90.0	90.0
A15--Cr3Si	box	-0.2705	-0.2702	10.6629	10.6629	10.6629	90.0	90.0	90.0
A15--Cr3Si	static	-0.2588	-0.2585	10.7331	10.7331	10.7331	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0468	-0.0465	11.2358	11.2358	11.2358	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	static	-6.2393	-6.242	5.1269	5.1269	5.1269	90.0	90.0	90.0
L1_2--AuCu3	static	-6.1631	-6.1658	3.2244	3.2244	3.2244	90.0	90.0	90.0
A15--Cr3Si	static	-6.0255	-6.0283	4.12	4.12	4.12	90.0	90.0	90.0
oqmd-320566	static	-3.163	-3.1657	6.2421	6.2421	5.3257	90.0	90.0	120.0
D0_3--BiF3	static	-3.1308	-3.1336	6.9329	6.9329	6.9329	90.0	90.0	90.0
L1_2--AuCu3	static	-3.1216	-3.1243	4.3824	4.3824	4.3824	90.0	90.0	90.0
A15--Cr3Si	static	-3.0447	-3.0474	5.554	5.554	5.554	90.0	90.0	90.0
A15--Cr3Si	static	-1.9497	-1.9524	7.4492	7.4492	7.4492	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.7542	-1.757	6.4476	6.4476	6.4476	90.0	90.0	90.0
L1_2--AuCu3	box	-1.4863	-1.489	5.9017	5.9017	5.9017	90.0	90.0	90.0
L1_2--AuCu3	static	-1.2685	-1.2712	7.4336	7.4336	7.4336	90.0	90.0	90.0
D0_3--BiF3	static	-1.1544	-1.1571	10.7354	10.7354	10.7354	90.0	90.0	90.0
D0_3--BiF3	static	-0.9356	-0.9383	12.0923	12.0923	12.0923	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.1195	-0.1223	8.0648	8.0648	8.0648	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0793	-0.082	13.1736	13.1736	13.1736	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0468	-0.0495	11.2358	11.2358	11.2358	90.0	90.0	90.0
A15--Cr3Si	box	-0.0387	-0.0414	10.0388	10.0388	10.0388	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	static	-6.6954	-6.6952	2.6096	2.6096	2.6096	90.0	90.0	90.0
L1_0--AuCu	static	-6.0428	-6.0426	2.4281	2.4281	3.1798	90.0	90.0	90.0
L1_0--AuCu	static	-5.9993	-5.9991	2.3658	2.3658	3.0983	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-4.8244	-4.8242	4.44	4.44	4.44	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-3.7509	-3.7507	5.7584	5.7584	5.7584	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-3.7137	-3.7135	5.4964	5.4964	5.4964	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.537	-3.5368	5.4427	5.4427	5.4427	90.0	90.0	90.0
B2--CsCl	static	-3.5013	-3.5011	3.3652	3.3652	3.3652	90.0	90.0	90.0
L1_0--AuCu	static	-3.4907	-3.4905	3.6833	3.6833	2.8872	90.0	90.0	90.0
L1_0--AuCu	static	-3.4415	-3.4413	3.1808	3.1808	3.7976	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	-4.8834	-4.8832	5.2654	5.2654	5.2654	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.566	-3.5659	6.1683	6.1683	6.1683	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	-6.236	-6.2389	5.2192	5.2192	5.2192	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-3.3036	-3.3065	6.5933	6.5933	6.5933	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.4923	-0.4952	11.1308	11.1308	11.1308	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.3521	-0.3551	12.6323	12.6323	12.6323	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	static	-5.042	-5.0419	5.4964	5.4964	5.4964	90.0	90.0	90.0
D0_3--BiF3	static	-4.9757	-4.9756	5.3578	5.3578	5.3578	90.0	90.0	90.0
D0_3--BiF3	static	-4.9233	-4.9232	5.5888	5.5888	5.5888	90.0	90.0	90.0
A15--Cr3Si	static	-4.7622	-4.7621	4.36	4.36	4.36	90.0	90.0	90.0
A15--Cr3Si	static	-4.7204	-4.7203	4.44	4.44	4.44	90.0	90.0	90.0
L1_2--AuCu3	static	-4.5987	-4.5986	3.5355	3.5355	3.5355	90.0	90.0	90.0
L1_2--AuCu3	static	-3.466	-3.4659	3.2071	3.2071	3.2071	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.4038	-3.4037	6.642	6.642	6.642	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.3524	-3.3523	4.2	4.2	4.2	90.0	90.0	90.0
A15--Cr3Si	static	-3.1984	-3.1983	5.3525	5.3525	5.3525	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	-6.0163	-6.0223	5.0807	5.0807	5.0807	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-5.2918	-5.2978	12.0	12.0	12.0	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-3.2197	-3.2257	6.5914	6.5914	6.5914	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-1.4496	-1.4556	11.9948	11.9948	11.9948	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0832	-0.0892	13.4946	13.4946	13.4946	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	static	-10.8488	-10.8547	5.9992	5.9992	5.9992	90.0	90.0	90.0
L1_0--AuCu	static	-10.8077	-10.8136	5.2905	5.2905	7.2233	90.0	90.0	90.0
B2--CsCl	static	-6.0513	-6.0572	2.5172	2.5172	2.5172	90.0	90.0	90.0
L1_0--AuCu	static	-5.8799	-5.8858	2.3036	2.3036	3.0167	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-4.5942	-4.6001	4.32	4.32	4.32	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-4.3667	-4.3726	10.3891	10.3891	10.3891	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-3.7358	-3.7416	5.7466	5.7466	5.7466	90.0	90.0	90.0
mp-8883	dynamic	-3.7297	-3.7356	4.0707	4.0707	6.6159	90.0	90.0	120.0
mp-8883	box	-3.7293	-3.7352	4.0588	4.0588	6.6562	90.0	90.0	120.0
oqmd-12374	box	-3.7292	-3.7351	4.0584	4.0584	6.6572	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-3.6126	-3.6185	5.2192	5.2192	5.2192	90.0	90.0	90.0
mp-15619	dynamic	-3.5905	-3.5964	7.129	7.129	7.129	90.0	90.0	90.0
mp-15619	box	-3.5894	-3.5953	7.1188	7.1188	7.1188	90.0	90.0	90.0
oqmd-7653	box	-3.5891	-3.595	7.1173	7.1173	7.1173	90.0	90.0	90.0
mp-15619	static	-3.5883	-3.5942	7.0736	7.0736	7.0736	90.0	90.0	90.0
oqmd-7653	static	-3.5882	-3.5941	7.0749	7.0749	7.0749	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.4966	-3.5025	5.36	5.36	5.36	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.4958	-3.5017	5.3933	5.3933	5.3933	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-3.4893	-3.4952	5.4571	5.4571	5.4571	90.0	90.0	90.0
mp-1245274	dynamic	-3.3952	-3.4011	12.9358	13.7497	13.9694	93.9	99.2	92.8
mp-1245314	dynamic	-3.3883	-3.3942	11.1763	14.7272	15.1069	86.8	84.6	89.6
mp-1245074	dynamic	-3.3835	-3.3894	13.2502	13.6568	14.4217	97.6	97.6	102.5
mp-1244999	dynamic	-3.3771	-3.383	13.2587	13.5578	13.935	92.3	91.5	94.4
mp-1244899	dynamic	-3.369	-3.3749	12.468	13.2873	14.9558	85.6	87.1	87.2
mp-1245314	box	-3.2502	-3.2561	12.1301	13.9953	14.5031	88.3	86.1	89.9
oqmd-1108312	static	-3.2453	-3.2512	5.6741	4.4199	6.641	90.0	90.0	90.0
mp-1245314	static	-3.2447	-3.2506	12.0932	13.8033	14.2712	90.9	93.9	90.2
mp-603640	static	-3.2315	-3.2374	4.9711	5.3169	3.0	90.0	90.0	90.0
mp-1245074	box	-3.2278	-3.2337	12.9422	13.4499	14.5609	95.0	97.1	91.0
mp-1244899	box	-3.2262	-3.2321	13.0424	13.1229	14.8033	87.9	85.7	85.5
mp-1245074	static	-3.2257	-3.2316	12.9059	13.3145	14.4447	94.7	96.7	91.2
mp-1245274	static	-3.2254	-3.2313	12.9056	13.6792	13.9474	92.8	96.9	92.1
mp-1245274	box	-3.2254	-3.2313	12.9066	13.6778	13.9497	92.9	96.9	92.1
mp-1244899	static	-3.2241	-3.23	12.9379	13.0514	14.6894	87.4	85.7	85.4
oqmd-8251	static	-3.2116	-3.2175	4.9705	5.327	2.9084	90.0	90.0	90.0
mp-1244999	box	-3.178	-3.1839	13.1577	13.4269	13.8369	87.9	89.4	87.7
mp-1244999	static	-3.174	-3.1799	13.0528	13.2728	13.7187	87.6	89.4	88.3
B2--CsCl	static	-3.1625	-3.1684	3.3024	3.3024	3.3024	90.0	90.0	90.0
B2--CsCl	static	-3.1553	-3.1612	3.3776	3.3776	3.3776	90.0	90.0	90.0
mp-1232355	box	-3.1486	-3.1545	14.5687	11.1681	9.38	90.0	112.7	90.0
mp-1232355	static	-3.1467	-3.1526	14.6823	11.0712	9.309	90.0	113.4	90.0
oqmd-1217601	static	-3.1148	-3.1207	4.8932	3.3056	5.0073	90.0	90.0	90.0
mp-10048	static	-3.0921	-3.098	2.81	2.81	5.7538	90.0	90.0	90.0
L1_0--AuCu	static	-3.0798	-3.0857	3.1429	3.1429	4.0305	90.0	90.0	90.0
L1_0--AuCu	static	-3.0748	-3.0807	3.1261	3.1261	4.0565	90.0	90.0	90.0
oqmd-8252	box	-3.0679	-3.0738	2.825	5.543	2.8573	90.0	90.0	90.0
L1_0--AuCu	box	-2.9962	-3.0021	2.8688	2.8688	5.1456	90.0	90.0	90.0
oqmd-328689	box	-2.9001	-2.906	3.1557	3.1557	14.8474	90.0	90.0	120.0
oqmd-1228067	static	-2.8758	-2.8817	3.0	3.0	5.147	90.0	90.0	120.0
B1--NaCl--rock-salt	static	-1.7757	-1.7816	7.7442	7.7442	7.7442	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-1.1114	-1.1173	11.9918	11.9918	11.9918	90.0	90.0	90.0
B2--CsCl	dynamic	-0.0005	-0.0064	6.8486	6.8486	6.8486	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0004	-0.0063	11.8622	11.8622	11.8622	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0003	-0.0062	13.6972	13.6972	13.6972	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.0	-0.0059	7.2625	7.2625	11.5864	90.0	90.0	90.0
B2--CsCl	dynamic	-0.0	-0.0059	10.4123	10.4123	10.4123	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	-7.2326	-7.2406	11.9978	11.9978	11.9978	90.0	90.0	90.0
C1--CaF2--fluorite	static	-4.4341	-4.4421	5.1269	5.1269	5.1269	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.2477	-3.2557	6.2571	6.2571	6.2571	90.0	90.0	90.0
oqmd-1240005	static	-2.5975	-2.6055	11.6776	11.6776	11.6776	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0003	-0.0083	13.6961	13.6961	13.6961	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0	-0.008	15.9462	15.9462	15.9462	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	static	-24.1433	-24.1523	7.36	7.36	7.36	90.0	90.0	90.0
A15--Cr3Si	static	-18.9135	-18.9225	9.2945	9.2945	9.2945	90.0	90.0	90.0
D0_3--BiF3	static	-7.6546	-7.6637	12.0084	12.0084	12.0084	90.0	90.0	90.0
D0_3--BiF3	static	-4.6206	-4.6296	5.1269	5.1269	5.1269	90.0	90.0	90.0
L1_2--AuCu3	static	-4.54	-4.549	3.1678	3.1678	3.1678	90.0	90.0	90.0
A15--Cr3Si	static	-4.3572	-4.3662	4.24	4.24	4.24	90.0	90.0	90.0
oqmd-324897	static	-2.9293	-2.9384	6.8327	6.8327	4.0085	90.0	90.0	120.0
oqmd-324897	box	-2.9274	-2.9364	6.648	6.648	4.1121	90.0	90.0	120.0
D0_3--BiF3	static	-2.8857	-2.8948	6.6902	6.6902	6.6902	90.0	90.0	90.0
A15--Cr3Si	static	-2.8722	-2.8813	5.407	5.407	5.407	90.0	90.0	90.0
oqmd-299482	static	-2.8588	-2.8679	4.2426	4.2426	8.7131	90.0	90.0	90.0
L1_2--AuCu3	static	-2.8444	-2.8535	4.2993	4.2993	4.2993	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.009	13.8544	13.8544	13.8544	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0	-0.009	14.6444	14.6444	14.6444	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0346	0.0255	10.6244	10.6244	10.6244	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	static	-3.9662	-3.9662	3.6204	3.6204	3.6204	90.0	90.0	90.0
A6--In--bct	static	-3.9456	-3.9456	2.52	2.52	3.78	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-3.9299	-3.9299	2.58	2.58	8.4262	90.0	90.0	120.0
A3--Mg--hcp	static	-3.9078	-3.9078	2.52	2.52	4.1151	90.0	90.0	120.0
A3--Mg--hcp	static	-3.8956	-3.8956	2.58	2.58	4.2131	90.0	90.0	120.0
A2--W--bcc	static	-3.7692	-3.7692	2.9098	2.9098	2.9098	90.0	90.0	90.0
A15--beta-W	static	-3.506	-3.506	4.68	4.68	4.68	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-3.1235	-3.1235	2.9218	2.9218	4.7447	90.0	90.0	120.0
mp-1008634	box	-3.1234	-3.1234	2.9194	5.0647	4.7448	90.0	90.0	90.0
oqmd-1215218	box	-3.1202	-3.1202	2.9055	5.0845	4.7517	90.0	90.0	90.0
oqmd-1216020	dynamic	-3.1189	-3.1189	2.9203	2.9203	21.3749	90.0	90.0	120.0
oqmd-1216020	box	-3.1188	-3.1188	2.9203	2.9203	21.3734	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-3.1166	-3.1166	2.9194	2.9194	9.5063	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-3.1097	-3.1097	4.125	4.125	4.125	90.0	90.0	90.0
oqmd-1214684	box	-3.0885	-3.0885	4.9014	4.9023	5.9213	90.0	90.0	90.0
A2--W--bcc	static	-3.0755	-3.0755	3.2937	3.2937	3.2937	90.0	90.0	90.0
oqmd-1214862	dynamic	-3.0505	-3.0505	7.1146	7.1146	7.1146	90.0	90.0	90.0
oqmd-1214862	box	-3.0503	-3.0503	7.1122	7.1122	7.1122	90.0	90.0	90.0
oqmd-1214773	static	-3.0222	-3.0222	10.164	10.164	10.164	90.0	90.0	90.0
oqmd-1214773	box	-3.0214	-3.0214	10.1657	10.1657	10.1657	90.0	90.0	90.0
oqmd-1038224	box	-3.0209	-3.0209	4.6898	4.6898	2.8263	90.0	90.0	120.0
A15--beta-W	static	-2.9851	-2.9851	5.2372	5.2372	5.2372	90.0	90.0	90.0
A15--beta-W	static	-2.9372	-2.9372	5.2608	5.2608	5.2608	90.0	90.0	90.0
oqmd-1215040	static	-2.9181	-2.9181	3.2335	4.4552	10.2788	90.0	90.0	90.0
A5--beta-Sn	static	-2.8704	-2.8704	5.3311	5.3311	2.7528	90.0	90.0	90.0
A5--beta-Sn	static	-2.8639	-2.8639	5.3012	5.3012	2.8102	90.0	90.0	90.0
A5--beta-Sn	static	-2.8449	-2.8449	4.7439	4.7439	2.6091	90.0	90.0	90.0
A5--beta-Sn	box	-2.7913	-2.7913	5.3675	5.3675	2.7402	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-2.7549	-2.7549	2.6833	2.6833	2.6833	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-2.6742	-2.6742	2.7448	2.7448	2.7448	90.0	90.0	90.0
A7--alpha-As	box	-2.6741	-2.6741	3.8814	3.8814	9.5098	90.0	90.0	120.0
Ah--alpha-Po--sc	static	-2.5641	-2.5641	2.44	2.44	2.44	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-2.4925	-2.4925	2.52	2.52	2.52	90.0	90.0	90.0
oqmd-1215931	box	-2.4516	-2.4516	4.556	4.556	5.1794	90.0	90.0	120.0
A7--alpha-As	static	-2.4115	-2.4115	3.8321	3.8321	10.6059	90.0	90.0	120.0
A7--alpha-As	box	-2.2936	-2.2936	3.4741	3.4741	13.3433	90.0	90.0	120.0
A4--C--dc	static	-2.2677	-2.2677	6.0	6.0	6.0	90.0	90.0	90.0
A4--C--dc	static	-2.2332	-2.2332	6.0306	6.0306	6.0306	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	-4.1341	-4.1382	5.2192	5.2192	5.2192	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.0303	-3.0343	6.0932	6.0932	6.0932	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.1312	-0.1353	12.8657	12.8657	12.8657	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	static	-4.5222	-4.5253	3.5355	3.5355	3.5355	90.0	90.0	90.0
D0_3--BiF3	static	-4.4174	-4.4204	5.4964	5.4964	5.4964	90.0	90.0	90.0
D0_3--BiF3	static	-4.374	-4.377	5.6349	5.6349	5.6349	90.0	90.0	90.0
D0_3--BiF3	static	-4.2776	-4.2807	5.3578	5.3578	5.3578	90.0	90.0	90.0
A15--Cr3Si	static	-4.0804	-4.0834	4.44	4.44	4.44	90.0	90.0	90.0
A15--Cr3Si	static	-4.0495	-4.0525	4.52	4.52	4.52	90.0	90.0	90.0
A15--Cr3Si	static	-4.0374	-4.0404	4.36	4.36	4.36	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.1084	-3.1115	4.0986	4.0986	4.0986	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.0904	-3.0935	6.5485	6.5485	6.5485	90.0	90.0	90.0
A15--Cr3Si	static	-2.9404	-2.9435	5.2621	5.2621	5.2621	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	static	-5.2797	-5.2858	2.6327	2.6327	2.6327	90.0	90.0	90.0
L1_0--AuCu	static	-4.9525	-4.9586	2.4696	2.4696	3.2342	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-4.1995	-4.2056	4.4	4.4	4.4	90.0	90.0	90.0
B2--CsCl	dynamic	-3.5498	-3.5559	3.1394	3.1394	3.1394	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.0014	-3.0075	5.3655	5.3655	5.3655	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-3.0014	-3.0075	5.3664	5.3664	5.3664	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-2.9311	-2.9372	5.3666	5.3666	5.3666	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.7233	-2.7294	5.7655	5.7655	5.7655	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.717	-2.7231	5.2192	5.2192	5.2192	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.6064	-2.6125	4.8959	4.8959	4.8959	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.2189	-0.225	5.9722	5.9722	7.2234	90.0	90.0	90.0
L1_0--AuCu	static	-0.2189	-0.225	5.9719	5.9719	7.2241	90.0	90.0	90.0
B2--CsCl	dynamic	-0.1881	-0.1942	6.5119	6.5119	6.5119	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.1468	-0.1529	11.216	11.216	11.216	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.1026	-0.1087	12.8517	12.8517	12.8517	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.7672	-3.7753	5.2654	5.2654	5.2654	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-2.9296	-2.9377	6.1788	6.1788	6.1788	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.1447	-0.1528	11.2745	11.2745	11.2745	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.1305	-0.1386	13.0122	13.0122	13.0122	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	static	-4.3753	-4.3844	3.3658	3.3658	3.3658	90.0	90.0	90.0
D0_3--BiF3	static	-4.3488	-4.3579	5.2654	5.2654	5.2654	90.0	90.0	90.0
L1_2--AuCu3	static	-4.2817	-4.2908	3.1961	3.1961	3.1961	90.0	90.0	90.0
A15--Cr3Si	static	-3.9843	-3.9934	4.4	4.4	4.4	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.0287	-3.0379	4.038	4.038	4.038	90.0	90.0	90.0
D0_3--BiF3	dynamic	-2.9896	-2.9988	6.4451	6.4451	6.4451	90.0	90.0	90.0
A15--Cr3Si	dynamic	-2.9568	-2.966	5.1519	5.1519	5.1519	90.0	90.0	90.0
D0_3--BiF3	static	-1.688	-1.6972	12.0	12.0	12.0	90.0	90.0	90.0
L1_2--AuCu3	box	-0.6	-0.6091	7.3594	7.3594	7.3594	90.0	90.0	90.0
D0_3--BiF3	box	-0.2951	-0.3042	11.9961	11.9961	11.9961	90.0	90.0	90.0
L1_2--AuCu3	static	-0.1201	-0.1292	8.4483	8.4483	8.4483	90.0	90.0	90.0
D0_3--BiF3	static	-0.0801	-0.0892	13.8139	13.8139	13.8139	90.0	90.0	90.0
A15--Cr3Si	static	-0.0591	-0.0682	10.0155	10.0155	10.0155	90.0	90.0	90.0
A15--Cr3Si	static	-0.0234	-0.0326	10.7331	10.7331	10.7331	90.0	90.0	90.0
A15--Cr3Si	box	-0.0162	-0.0253	10.5055	10.5055	10.5055	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	static	-27.436	-27.4482	7.3482	7.3482	7.3482	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-27.436	-27.4482	5.1959	5.1959	16.9699	90.0	90.0	120.0
A3--Mg--hcp	static	-27.436	-27.4482	5.1959	5.1959	8.4849	90.0	90.0	120.0
A2--W--bcc	static	-7.8175	-7.8297	5.9996	5.9996	5.9996	90.0	90.0	90.0
A15--beta-W	static	-7.3877	-7.3999	9.2857	9.2857	9.2857	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.1085	-3.1207	5.1958	5.1958	5.1958	90.0	90.0	90.0
A5--beta-Sn	static	-3.1084	-3.1206	10.0617	10.0617	5.1959	90.0	90.0	90.0
A1--Cu--fcc	static	-2.9965	-3.0087	3.5355	3.5355	3.5355	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-2.99	-3.0022	2.5	2.5	8.165	90.0	90.0	120.0
A6--In--bct	static	-2.9853	-2.9975	2.44	2.44	3.66	90.0	90.0	90.0
A3--Mg--hcp	static	-2.9835	-2.9957	2.48	2.48	4.0498	90.0	90.0	120.0
A2--W--bcc	static	-2.9414	-2.9536	2.8175	2.8175	2.8175	90.0	90.0	90.0
A15--beta-W	static	-2.8077	-2.8199	4.64	4.64	4.64	90.0	90.0	90.0
A5--beta-Sn	static	-2.7116	-2.7238	4.5896	4.5896	2.5243	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-2.6378	-2.65	2.44	2.44	2.44	90.0	90.0	90.0
A2--W--bcc	dynamic	-2.5837	-2.5959	3.3283	3.3283	3.3283	90.0	90.0	90.0
A3--Mg--hcp	static	-2.5798	-2.592	3.0	3.0	4.7311	90.0	90.0	120.0
oqmd-1215238	static	-2.5797	-2.5919	3.0	5.3505	4.6519	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-2.5795	-2.5917	3.0373	3.0373	4.6586	90.0	90.0	120.0
A6--In--bct	static	-2.579	-2.5912	2.813	2.813	4.452	90.0	90.0	90.0
oqmd-1216040	dynamic	-2.5757	-2.5879	3.0257	3.0257	21.1707	90.0	90.0	120.0
A3'--alpha-La--double-hcp	static	-2.5747	-2.5869	2.9966	2.9966	9.5592	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-2.5739	-2.5861	3.0194	3.0194	9.4677	90.0	90.0	120.0
A6--In--bct	box	-2.5728	-2.585	3.1477	3.1477	3.8434	90.0	90.0	90.0
A6--In--bct	static	-2.5727	-2.5849	2.7688	2.7688	4.6224	90.0	90.0	90.0
A6--In--bct	dynamic	-2.5725	-2.5847	2.9123	2.9123	4.4933	90.0	90.0	90.0
oqmd-8115	box	-2.5721	-2.5843	2.8643	5.5111	4.7137	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-2.572	-2.5842	4.2516	4.2516	4.2516	90.0	90.0	90.0
oqmd-107684	static	-2.5692	-2.5814	4.0585	4.5299	8.3235	90.0	90.0	90.0
mp-569423	static	-2.5595	-2.5717	5.9848	5.9848	5.9848	90.0	90.0	90.0
mp-1007857	static	-2.5573	-2.5695	3.904	4.6512	7.9167	90.0	90.0	90.0
A7--alpha-As	static	-2.5555	-2.5677	4.6373	4.6373	6.1361	90.0	90.0	120.0
oqmd-1214793	dynamic	-2.5511	-2.5633	10.3944	10.3944	10.3944	90.0	90.0	90.0
oqmd-2814	dynamic	-2.5474	-2.5596	6.1959	6.1959	6.1959	90.0	90.0	90.0
oqmd-1214882	box	-2.5456	-2.5578	7.2633	7.2633	7.2633	90.0	90.0	90.0
A15--beta-W	dynamic	-2.5451	-2.5573	5.4358	5.4358	5.4358	90.0	90.0	90.0
A15--beta-W	static	-2.5437	-2.5559	5.3666	5.3666	5.3666	90.0	90.0	90.0
oqmd-1215060	static	-2.5432	-2.5554	4.7204	10.299	3.2009	90.0	90.0	90.0
oqmd-1215060	box	-2.5426	-2.5548	4.7765	10.3298	3.1035	90.0	90.0	90.0
mp-10021	static	-2.5404	-2.5526	2.7784	3.2816	4.2104	90.0	108.6	90.0
mp-569007	static	-2.5259	-2.5381	9.0433	9.0433	16.9555	90.0	90.0	120.0
oqmd-8115	static	-2.5252	-2.5374	2.7922	8.1335	3.2539	90.0	90.0	90.0
oqmd-4248	static	-2.5239	-2.5361	2.7744	8.0342	3.3314	90.0	92.0	90.0
oqmd-2215	dynamic	-2.5212	-2.5334	9.6429	9.6429	16.3867	90.0	90.0	120.0
oqmd-2215	box	-2.5185	-2.5306	9.5579	9.5579	16.7239	90.0	90.0	120.0
mp-569007	box	-2.5164	-2.5286	9.5552	9.5552	16.7833	90.0	90.0	120.0
oqmd-2215	static	-2.5112	-2.5234	9.1454	9.1454	17.1404	90.0	90.0	120.0
mp-567540	static	-2.5099	-2.5221	10.5728	13.5186	5.1107	90.0	90.0	90.0
A5--beta-Sn	dynamic	-2.5047	-2.5169	5.3927	5.3927	2.78	90.0	90.0	90.0
A5--beta-Sn	static	-2.504	-2.5162	5.303	5.303	2.8067	90.0	90.0	90.0
A5--beta-Sn	static	-2.5023	-2.5145	5.2866	5.2866	2.8376	90.0	90.0	90.0
oqmd-2295	box	-2.4899	-2.502	10.82	13.9588	5.4274	90.0	90.0	90.0
mp-567540	box	-2.4875	-2.4997	10.7565	14.2097	5.4064	90.0	90.0	90.0
oqmd-2295	static	-2.4866	-2.4988	10.6305	13.582	5.2395	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-2.4739	-2.4861	2.7799	2.7799	2.7799	90.0	90.0	90.0
oqmd-1215862	static	-2.4659	-2.4781	3.7432	3.7432	4.742	90.0	90.0	120.0
oqmd-1214704	box	-2.4307	-2.4429	4.6589	8.1315	4.7618	90.0	90.0	90.0
oqmd-676227	box	-2.4307	-2.4429	4.6597	8.1201	4.7678	90.0	90.0	90.0
oqmd-686543	static	-2.4243	-2.4365	8.6074	4.6716	4.6116	90.0	90.0	90.0
mp-142	static	-2.4233	-2.4355	4.432	7.598	4.5555	90.0	90.0	90.0
mp-1067880	box	-2.414	-2.4262	8.2367	4.8327	4.6961	90.0	90.0	90.0
oqmd-686543	box	-2.4135	-2.4257	8.2395	4.8309	4.6986	90.0	90.0	90.0
oqmd-1214704	static	-2.4127	-2.4249	4.5924	7.8114	4.5963	90.0	90.0	90.0
oqmd-676227	static	-2.404	-2.4162	4.5301	7.7015	4.5386	90.0	90.0	90.0
mp-1067880	static	-2.3824	-2.3946	7.6339	4.6533	4.4883	90.0	90.0	90.0
oqmd-1215951	box	-2.3806	-2.3928	4.5953	4.5953	5.1022	90.0	90.0	120.0
A7--alpha-As	static	-2.3699	-2.3821	3.4063	3.4063	9.4594	90.0	90.0	120.0
A7--alpha-As	box	-2.3018	-2.314	3.6411	3.6411	13.3379	90.0	90.0	120.0
A4--C--dc	static	-2.2662	-2.2784	5.9851	5.9851	5.9851	90.0	90.0	90.0
A4--C--dc	static	-2.183	-2.1952	5.5426	5.5426	5.5426	90.0	90.0	90.0
A4--C--dc	dynamic	-0.7571	-0.7693	11.9989	11.9989	11.9989	90.0	90.0	90.0
A7--alpha-As	dynamic	-0.2212	-0.2334	7.3946	7.3946	24.2543	90.0	90.0	120.0
A7--alpha-As	static	-0.2212	-0.2334	7.7322	7.7322	21.7978	90.0	90.0	120.0
A3--Mg--hcp	dynamic	0.0	-0.0122	7.0418	7.0418	11.4993	90.0	90.0	120.0
A2--W--bcc	dynamic	0.0	-0.0122	7.7768	7.7768	7.7768	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.0	-0.0122	9.9538	9.9538	9.9538	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	0.0	-0.0122	7.0384	7.0384	22.9874	90.0	90.0	120.0

MD Solid Property Predictions

Plots of lattice and elastic constants are shown as a function of temperature. The 0K points were taken from the Crystal Structure Predictions and the Elastic Constants Predictions sections above for the unique crystal structures relaxed with the "dynamic" method. Starting from the 0 K relaxed crystal unit cells, supercell systems are created by replicating all three dimensions by the same multiplier to achieve at least 4000 atoms. The systems are then relaxed at 50 K and zero pressure using 1 million NPT steps. Lattice constants are estimated by averaging the measured box dimensions. Temperatures are iteratively increased by 50 K, with each subsequent relaxation calculation starting from the final atomic configuration at the previous temperature and relaxing for another 1 million steps.

The elastic constants are calculated using the deformation–fluctuation hybrid method. Starting from the final atomic configurations of the dynamic relaxations, the system is allowed to evolve at constant volume with a Langevin thermostat. The Born matrix is computed during this run by evaluating how the atomic forces would vary due to applied linear strain fields. The elastic constants can then be estimated using the averaged Born matrix values and the averaged stresses on the system.

The calculation methods used are available as the iprPy relax_dynamic and elastic_constants_dynamic calculation methods.

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:

The maximum temperature shown for a crystal either corresponds to the maximum value that has been computed so far, or the maximum value that the structure is believed to have remained untransformed. The unstable/transformation temperature identification is mostly automated and can miss transitions not associated with large discontinuities in property values with changing temperature.
For succinctness, the elastic constants displayed here are averaged according to the 0 K structure's crystal symmetry family. If the structures deviate from the expected symmetry at higher temperatures, the values may not be valid. Raw results are available for verification if requested.
NIST disclaimer

Version Information:

2025-08-07. Plots added.

Composition:

Prototype:

a₀:

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2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1/mdsolid.As.A1--Cu--fcc.aaedb4cb.a

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2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1//mdsolid.As.A1--Cu--fcc.aaedb4cb.Cij

MD Thermodynamic Predictions

Plots of internal energy, Gibbs free energy, entropy, heat capacity and volume are shown here as a function of temperature for various crystal structures and liquid phases. The included crystal structures correspond to those in the Solid Structures vs. Temperature section, and the liquid phases to those in the Liquid Properties section. Internal energy and volume are taken from the associated structure relaxations mentioned in those previous sections. Constant pressure heat capacity is estimated using 3-point numerical derivatives of enthalpy versus temperature. Note that since all simulations done here are at 0 pressure, internal energy and enthalpy are equivalent.

The Gibbs energies of the phases are estimated using thermodynamic integration between the interatomic potential in question and a simpler model with known Gibbs free energy values. For solids, the reference model is an Einstein solid, while for liquids it is the Uhlenbeck-Ford potential. Besides a short run at the start of the solid calculations to estimate Einstein model spring constants, the two calculations proceed similarly. Starting with the final relaxation configurations, the systems are stabilized for 25,000 steps. Then, over the next 50,000 steps the potential is swapped out for the reference potential. The system is then stabilized for another 25,000 steps with the reference model before a reverse swap of 50,000 steps is performed. The simulation ends with one final 25,000 step stabilization period. From the simulation, the irreversible work of transformation is estimated and used to compute the absolute Gibbs free energy of the target phase and potential relative to the reference potential. Entropy is estimated as the difference in enthalpy and Gibbs free energy and divided by temperature.

The calculation methods used are available as the iprPy relax_dynamic, relax_liquid_redo, free_energy, and free_energy_liquid calculation methods.

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:

Good free energy estimates require that the initial and final phases before and after the thermodynamic integration remain the same. This is not an issue with the liquid calculations as the Uhlenbeck-Ford model always predicts a liquid, but may be an issue for the solid phase estimates. This is likely to be an issue for non-compact phases which the Einstein model is poor at representing.
NIST disclaimer

Version Information:

2025-08-07. Plots added.

Composition:

Property:

Download data

Click on plot to load interactive version

2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1/mdthermo.As.U