× Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.

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

2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al

Citation: S. Starikov, I. Gordeev, Y. Lysogorskiy, L. Kolotova, and S. Makarov (2020), "Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems", Computational Materials Science, 184, 109891. DOI: 10.1016/j.commatsci.2020.109891.

Abstract: Metal-semiconductor nanostructures are key objects for multifunctional electronics and optical design. We report a new interatomic potential for atomistic simulation of a ternary Si-Au-Al system. The development procedure was based on the force-matching method that allowed us to create the potential without use of experimental data at the fitting. Extensive validation including elastic, thermophysical and defect properties demonstrates a wide range of the potential applicability. Special attention was paid to the description of the silicon-metal alloys in liquid and amorphous states. We used the new potential for study of crystallization and glass transition in the undercooled melt. The simulation results revealed the beneficial conditions for the formation of the unique metal-semiconductor nanocrystalline structure, which is highly important for various applications in the field of nanophotonics.

LAMMPS pair_style adp (2020--Starikov-S--Si-Au-Al--LAMMPS--ipr1)

See Computed Properties
Notes: This file was sent by Sergei Starikov (Joint Institute for High Temperatures, Russia) on 30 June 2020 and posted with his permission.
File(s): superseded

LAMMPS pair_style adp (2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2)

See Computed Properties
Notes: This file was sent by Sergei Starikov (Joint Institute for High Temperatures, Russia) on 6 Dec 2020. Dr. Starikov notes that "In the updated version of the potential, I fixed a bug leading to non-physical minima on E-V dependencies at low density of pure Si. The modification of the potential consists of a little change in the slope of the Embedded function F(rho) near rho = 0 for Si. This avoids the appearance of global minima for simulations of extremely expanded crystal lattices."
File(s):

Si_Au_Al.mod.txt

Implementation Information

This page displays computed properties for the 2020--Starikov-S--Si-Au-Al--LAMMPS--ipr1 implementation of the 2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al potential. Computed values for other implementations can be seen by clicking on the links below:

Diatom Energy vs. Interatomic Spacing

Plots of the potential energy vs interatomic spacing, r, are shown below for all diatom sets associated with the interatomic potential. This calculation provides insights into the functional form of the potential's two-body interactions. A system consisting of only two atoms is created, and the potential energy is evaluated for the atoms separated by 0.02 Å <= r <= 6.0> Å in intervals of 0.02 Å. Two plots are shown: one for the "standard" interaction distance range, and one for small values of r. The small r plot is useful for determining whether the potential is suitable for radiation studies.

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

Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
As this calculation only involves two atoms, it neglects any multi-body interactions that may be important in molecules, liquids and crystals.
NIST disclaimer

Version Information:

2019-11-14. Maximum value range on the shortrange plots are now limited to "expected" levels as details are otherwise lost.
2019-08-07. Plots added.

Download data

Click on plot to load interactive version

2020--Starikov-S--Si-Au-Al--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2020--Starikov-S--Si-Au-Al--LAMMPS--ipr1/diatom_short

Cohesive Energy vs. Interatomic Spacing

Plots of potential energy vs interatomic spacing, r, are shown below for a number of crystal structures. The structures are generated based on the ideal atomic positions and b/a and c/a lattice parameter ratios for a given crystal prototype. The size of the system is then uniformly scaled, and the energy calculated without relaxing the system. To obtain these plots, values of r are evaluated every 0.02 Å up to 6 Å.

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

Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
The minima identified by this calculation do not guarantee that the associated crystal structures will be stable since no relaxation is performed.
NIST disclaimer

Version Information:

2020-12-18. Descriptions, tables and plots updated to reflect that the energy values are the measuredper atom potential energy rather than cohesive energy as some potentials have non-zero isolated atom energies.
2019-02-04. Values regenerated with even r spacings of 0.02 Å, and now include values less than 2 Å when possible. Updated calculation method and parameters enhance compatibility with more potential styles.
2019-04-26. Results for hcp, double hcp, α-As and L1₀ prototypes regenerated from different unit cell representations. Only α-As results show noticable (>1e-5 eV) difference due to using a different coordinate for Wykoff site c position.
2018-06-13. Values for MEAM potentials corrected. Dynamic versions of the plots moved to separate pages to improve page loading. Cosmetic changes to how data is shown and updates to the documentation.
2017-01-11. Replaced png pictures with interactive Bokeh plots. Data regenerated with 200 values of r instead of 300.
2016-09-28. Plots for binary structures added. Data and plots for elemental structures regenerated. Data values match the values of the previous version. Data table formatting slightly changed to increase precision and ensure spaces between large values. Composition added to plot title and structure names made longer.
2016-04-07. Plots for elemental structures added.

Select a composition:

Download data

Click on plot to load interactive version

2020--Starikov-S--Si-Au-Al--LAMMPS--ipr1/EvsR.Al

Crystal Structure Predictions

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Select a composition:

Download raw data (including filtered results)

Reference structure matches:
A1--Cu--fcc = mp-134, oqmd-8100, oqmd-1214503
A15--beta-W = oqmd-1214948, oqmd-1280406
A2--W--bcc = mp-998860, oqmd-1215126
A3'--alpha-La--double-hcp = mp-1183144, oqmd-1215394
A3--Mg--hcp = oqmd-1215215, oqmd-1215304
A4--C--dc = oqmd-1215483
A5--beta-Sn = oqmd-1215572
A6--In--bct = oqmd-1215661

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A1--Cu--fcc	dynamic	-3.381	-3.381	4.0254	4.0254	4.0254	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.3766	-3.3766	2.8415	2.8415	9.3611	90.0	90.0	120.0
oqmd-1216017	static	-3.3753	-3.3753	2.84	2.84	21.1112	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.3726	-3.3726	2.8368	2.8368	4.7142	90.0	90.0	120.0
A3--Mg--hcp	box	-3.3726	-3.3726	2.8368	2.8368	4.7142	90.0	90.0	120.0
oqmd-1214770	dynamic	-3.3233	-3.3233	9.9218	9.9218	9.9218	90.0	90.0	90.0
mp-1245129	dynamic	-3.3231	-3.3231	11.236	12.179	12.4774	82.2	89.4	89.8
oqmd-1214770	box	-3.323	-3.323	9.9226	9.9226	9.9226	90.0	90.0	90.0
oqmd-1214859	dynamic	-3.3187	-3.3187	6.9576	6.9576	6.9576	90.0	90.0	90.0
oqmd-1214859	box	-3.3186	-3.3186	6.9558	6.9558	6.9558	90.0	90.0	90.0
mp-1244953	dynamic	-3.3167	-3.3167	11.674	12.0482	12.3988	77.3	84.6	86.8
A2--W--bcc	static	-3.307	-3.307	3.2142	3.2142	3.2142	90.0	90.0	90.0
A15--beta-W	dynamic	-3.3037	-3.3037	5.1021	5.1021	5.1021	90.0	90.0	90.0
mp-1245152	dynamic	-3.3008	-3.3008	11.8392	11.9515	12.232	87.5	81.7	88.5
mp-1245307	dynamic	-3.2954	-3.2954	11.5941	12.1303	12.3113	86.2	89.3	86.1
mp-1245067	dynamic	-3.294	-3.294	11.8197	11.9555	12.4241	99.2	92.2	93.7
mp-1244953	box	-3.2759	-3.2759	12.0037	12.0636	12.2788	86.3	80.6	87.2
mp-1245152	box	-3.2734	-3.2734	11.9028	12.0958	12.2389	92.0	91.8	96.0
oqmd-1215037	box	-3.2726	-3.2726	2.8098	4.8836	10.3741	90.0	90.0	90.0
mp-1245307	box	-3.2682	-3.2682	11.9501	12.1518	12.1552	90.6	92.4	93.9
mp-1245067	box	-3.2596	-3.2596	11.9505	12.2726	12.2872	92.7	97.7	93.8
mp-1245129	box	-3.2531	-3.2531	11.5531	12.0257	12.4445	94.5	93.9	98.0
A5--beta-Sn	static	-3.1663	-3.1663	5.2563	5.2563	2.7505	90.0	90.0	90.0
oqmd-1214681	box	-3.1318	-3.1318	4.3486	8.3915	4.5232	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.1207	-3.1207	2.7304	2.7304	2.7304	90.0	90.0	90.0
mp-1239196	static	-2.9872	-2.9872	3.9274	3.9274	13.012	90.0	90.0	90.0
mp-1239196	box	-2.9871	-2.9871	3.9361	3.9361	12.9909	90.0	90.0	90.0
oqmd-1215928	static	-2.8714	-2.8714	4.5567	4.5567	5.0953	90.0	90.0	120.0
A4--C--dc	static	-2.7946	-2.7946	6.0878	6.0878	6.0878	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-0.9742	-0.9742	6.9555	6.9555	6.9555	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-0.9742	-0.9742	4.9183	4.9183	16.063	90.0	90.0	120.0
A3--Mg--hcp	static	-0.9742	-0.9742	4.9183	4.9183	8.0315	90.0	90.0	120.0
A15--beta-W	box	-0.947	-0.947	8.1801	8.1801	8.1801	90.0	90.0	90.0
A2--W--bcc	static	-0.8558	-0.8558	5.5509	5.5509	5.5509	90.0	90.0	90.0
A5--beta-Sn	box	-0.6806	-0.6806	9.5219	9.5219	4.9168	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.6803	-0.6803	4.9278	4.9278	4.9278	90.0	90.0	90.0
A4--C--dc	dynamic	-0.5524	-0.5524	11.3898	11.3898	11.3898	90.0	90.0	90.0
A7--alpha-As	box	-0.4764	-0.4764	7.3307	7.3307	20.8031	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)
C1--CaF2--fluorite	static	-3.7108	-3.7108	5.9561	5.9561	5.9561	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.7759	-0.7759	10.9627	10.9627	10.9627	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	-3.8572	-3.8572	6.4358	6.4358	6.4358	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	-3.7718	-3.7718	5.848	5.848	5.848	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.1961	-1.1961	13.0206	13.0206	13.0206	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.8208	-0.8208	10.1063	10.1063	10.1063	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.1489	-0.1489	13.6673	13.6673	13.6673	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-1183189	dynamic	-3.6723	-3.6723	3.9635	3.9635	8.2251	90.0	90.0	90.0
L1_2--AuCu3	static	-3.6441	-3.6441	4.0349	4.0349	4.0349	90.0	90.0	90.0
A15--Cr3Si	box	-3.6276	-3.6276	5.0462	5.0462	5.0462	90.0	90.0	90.0
D0_3--BiF3	static	-3.5949	-3.5949	6.4584	6.4584	6.4584	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.1022	-1.1022	6.9245	6.9245	6.9245	90.0	90.0	90.0
A15--Cr3Si	box	-1.0688	-1.0688	8.2855	8.2855	8.2855	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.9774	-0.9774	11.0373	11.0373	11.0373	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-16480	dynamic	-3.9553	-3.9553	7.5417	7.5417	45.8022	90.0	90.0	120.0
mp-16480	box	-3.9448	-3.9448	7.6883	7.6883	44.0399	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)
L1_2--AuCu3	static	-3.5987	-3.5987	3.9697	3.9697	3.9697	90.0	90.0	90.0
A15--Cr3Si	box	-3.5526	-3.5526	4.9877	4.9877	4.9877	90.0	90.0	90.0
D0_3--BiF3	static	-3.551	-3.551	6.4183	6.4183	6.4183	90.0	90.0	90.0
A15--Cr3Si	static	-1.0529	-1.0529	8.0076	8.0076	8.0076	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.9516	-0.9516	6.6145	6.6145	6.6145	90.0	90.0	90.0
A15--Cr3Si	static	-0.2896	-0.2896	10.497	10.497	10.497	90.0	90.0	90.0
D0_3--BiF3	static	-0.168	-0.168	13.4647	13.4647	13.4647	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-1228120	box	-3.4845	-3.4845	2.8978	2.8978	33.0029	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-1203554	dynamic	-4.039	-4.039	10.1735	10.1851	10.1911	90.1	90.2	90.0
mp-1203554	box	-4.0237	-4.0237	10.152	10.1584	10.1986	89.3	89.6	89.6

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
B1--NaCl--rock-salt	static	-3.9252	-3.9252	5.1481	5.1481	5.1481	90.0	90.0	90.0
mp-1399	box	-3.9049	-3.9049	6.0117	3.4336	6.6573	90.0	92.1	90.0
B2--CsCl	static	-3.8782	-3.8782	3.2047	3.2047	3.2047	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-3.5341	-3.5341	5.6617	5.6617	5.6617	90.0	90.0	90.0
L1_0--AuCu	static	-1.1799	-1.1799	4.5926	4.5926	7.2525	90.0	90.0	90.0
B2--CsCl	dynamic	-1.1183	-1.1183	5.5514	5.5514	5.5514	90.0	90.0	90.0
L1_0--AuCu	box	-0.9894	-0.9894	5.3132	5.3132	4.4064	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.7232	-0.7232	9.7219	9.7219	9.7219	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.5257	-0.5257	11.2014	11.2014	11.2014	90.0	90.0	90.0
B2--CsCl	dynamic	-0.0191	-0.0191	6.9149	6.9149	6.9149	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.0189	0.0189	11.9646	11.9646	11.9646	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	dynamic	-3.9707	-3.9707	5.9923	5.9923	5.9923	90.0	90.0	90.0
mp-30550	dynamic	-3.9666	-3.9666	9.4356	17.3368	3.0279	90.0	90.0	90.0
mp-569558	dynamic	-3.9599	-3.9599	7.1057	3.0129	9.3198	90.0	90.0	90.0
mp-30550	box	-3.9488	-3.9488	9.0502	16.3951	3.3964	90.0	90.0	90.0
mp-1018179	dynamic	-3.9466	-3.9466	3.1653	3.1653	9.7439	90.0	90.0	90.0
mp-569558	box	-3.9445	-3.9445	6.5682	3.3224	9.1975	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.88	-0.88	11.1282	11.1282	11.1282	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.0127	-0.0127	13.8299	13.8299	13.8299	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	-3.9072	-3.9072	6.5319	6.5319	6.5319	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.551	-1.551	8.7252	8.7252	8.7252	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.3199	-1.3199	10.4925	10.4925	10.4925	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0569	-0.0569	13.8192	13.8192	13.8192	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-1183223	static	-3.9184	-3.9184	5.9136	5.9136	4.4961	90.0	90.0	120.0
L1_2--AuCu3	static	-3.9152	-3.9152	4.0949	4.0949	4.0949	90.0	90.0	90.0
D0_3--BiF3	static	-3.8475	-3.8475	6.5137	6.5137	6.5137	90.0	90.0	90.0
A15--Cr3Si	static	-3.8066	-3.8066	5.2189	5.2189	5.2189	90.0	90.0	90.0
mp-1183223	box	-3.7393	-3.7393	7.3958	7.3958	3.282	90.0	90.0	120.0
L1_2--AuCu3	static	-1.2126	-1.2126	6.4997	6.4997	6.4997	90.0	90.0	90.0
A15--Cr3Si	dynamic	-1.1632	-1.1632	8.9481	8.9481	8.9481	90.0	90.0	90.0
D0_3--BiF3	static	-1.1378	-1.1378	10.8265	10.8265	10.8265	90.0	90.0	90.0
L1_2--AuCu3	static	-0.7385	-0.7385	7.7843	7.7843	7.7843	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.5237	-0.5237	12.7145	12.7145	12.7145	90.0	90.0	90.0
A15--Cr3Si	box	-0.187	-0.187	10.7226	10.7226	10.7226	90.0	90.0	90.0
A15--Cr3Si	static	-0.1111	-0.1111	11.0916	11.0916	11.0916	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-1490	static	-3.9186	-3.9186	7.0257	7.0257	7.0257	90.0	90.0	90.0
mp-1490	box	-3.916	-3.916	7.0233	7.0233	7.0233	90.0	90.0	90.0
mp-1228956	box	-3.8739	-3.8739	4.7745	3.5677	10.291	90.0	91.6	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.8669	-3.8669	6.5516	6.5516	6.5516	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-3.7528	-3.7528	13.021	13.021	13.021	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-1.2638	-1.2638	9.3846	9.3846	9.3846	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.1221	-0.1221	13.5875	13.5875	13.5875	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	box	-7.3411	-7.3411	6.695	6.695	6.1251	90.0	90.0	90.0
B2--CsCl	box	-7.3292	-7.3292	6.5106	6.5106	6.5106	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.868	-3.868	5.0482	5.0482	5.0482	90.0	90.0	90.0
B2--CsCl	static	-3.7801	-3.7801	3.2693	3.2693	3.2693	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-3.6681	-3.6681	5.7151	5.7151	5.7151	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-3.115	-3.115	11.2765	11.2765	11.2765	90.0	90.0	90.0
B2--CsCl	static	-1.0023	-1.0023	4.6103	4.6103	4.6103	90.0	90.0	90.0
L1_0--AuCu	static	-0.9956	-0.9956	4.5923	4.5923	6.3273	90.0	90.0	90.0
L1_0--AuCu	box	-0.9383	-0.9383	4.0541	4.0541	5.1672	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.9137	-0.9137	13.0203	13.0203	13.0203	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-0.8491	-0.8491	8.3387	8.3387	8.3387	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.6722	-0.6722	9.1323	9.1323	9.1323	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.64	-0.64	8.525	8.525	8.525	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.5379	-0.5379	10.5578	10.5578	10.5578	90.0	90.0	90.0
L1_0--AuCu	box	-0.5283	-0.5283	5.6366	5.6366	9.1929	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.468	-0.468	9.1124	9.1124	9.1124	90.0	90.0	90.0
L1_0--AuCu	static	-0.2012	-0.2012	5.8961	5.8961	8.4362	90.0	90.0	90.0
B2--CsCl	dynamic	-0.1677	-0.1677	6.8299	6.8299	6.8299	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.142	-0.142	11.8243	11.8243	11.8243	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.113	-0.113	13.637	13.637	13.637	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	-8.8356	-8.8356	8.3036	8.3036	8.3036	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-4.9083	-4.9083	13.0212	13.0212	13.0212	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.834	-3.834	6.1804	6.1804	6.1804	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.8135	-0.8135	9.097	9.097	9.097	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.6854	-0.6854	10.3472	10.3472	10.3472	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.1142	-0.1142	13.6215	13.6215	13.6215	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	box	-19.581	-19.581	6.3627	6.3627	6.3627	90.0	90.0	90.0
L1_2--AuCu3	box	-12.576	-12.576	7.9762	7.9762	7.9762	90.0	90.0	90.0
A15--Cr3Si	box	-12.2724	-12.2724	10.0862	10.0862	10.0862	90.0	90.0	90.0
D0_3--BiF3	static	-5.1941	-5.1941	13.0207	13.0207	13.0207	90.0	90.0	90.0
D0_3--BiF3	static	-3.7343	-3.7343	6.5634	6.5634	6.5634	90.0	90.0	90.0
L1_2--AuCu3	static	-3.6883	-3.6883	3.9743	3.9743	3.9743	90.0	90.0	90.0
A15--Cr3Si	static	-3.6361	-3.6361	5.2144	5.2144	5.2144	90.0	90.0	90.0
L1_2--AuCu3	box	-1.0116	-1.0116	6.3918	6.3918	6.3918	90.0	90.0	90.0
D0_3--BiF3	static	-0.9944	-0.9944	9.1728	9.1728	9.1728	90.0	90.0	90.0
A15--Cr3Si	static	-0.992	-0.992	7.6203	7.6203	7.6203	90.0	90.0	90.0
D0_3--BiF3	static	-0.9161	-0.9161	10.3037	10.3037	10.3037	90.0	90.0	90.0
L1_2--AuCu3	box	-0.8328	-0.8328	5.5079	5.5079	5.5079	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.2005	-0.2005	10.5729	10.5729	10.5729	90.0	90.0	90.0
L1_2--AuCu3	static	-0.1905	-0.1905	8.3972	8.3972	8.3972	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.1523	-0.1523	13.7146	13.7146	13.7146	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.046	-0.046	11.8995	11.8995	11.8995	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0347	-0.0347	11.2751	11.2751	11.2751	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	-3.8612	-3.8612	4.1499	4.1499	4.1499	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-3.8612	-3.8612	4.1513	4.1513	4.1513	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-3.8554	-3.8554	2.9767	2.9767	9.3467	90.0	90.0	120.0
oqmd-1216020	dynamic	-3.8547	-3.8547	2.9849	2.9849	20.9295	90.0	90.0	120.0
oqmd-1216020	box	-3.8543	-3.8543	2.9861	2.9861	20.9053	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.8531	-3.8531	3.0034	3.0034	4.5926	90.0	90.0	120.0
oqmd-1215218	box	-3.85	-3.85	2.9651	5.2499	4.6112	90.0	90.0	90.0
oqmd-1214684	box	-3.8061	-3.8061	5.0276	5.0309	5.754	90.0	90.0	90.0
oqmd-1214773	static	-3.7972	-3.7972	10.2034	10.2034	10.2034	90.0	90.0	90.0
oqmd-1214773	box	-3.7971	-3.7971	10.203	10.203	10.203	90.0	90.0	90.0
oqmd-1214862	dynamic	-3.7885	-3.7885	7.179	7.179	7.179	90.0	90.0	90.0
A2--W--bcc	box	-3.7869	-3.7869	3.3073	3.3073	3.3073	90.0	90.0	90.0
oqmd-1214862	box	-3.7836	-3.7836	7.1663	7.1663	7.1663	90.0	90.0	90.0
oqmd-1038224	static	-3.7744	-3.7744	4.7217	4.7217	2.8524	90.0	90.0	120.0
oqmd-1038224	box	-3.7744	-3.7744	4.7209	4.7209	2.8524	90.0	90.0	120.0
A15--beta-W	static	-3.7525	-3.7525	5.279	5.279	5.279	90.0	90.0	90.0
A5--beta-Sn	static	-3.6849	-3.6849	5.3776	5.3776	2.7509	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-3.6188	-3.6188	2.7502	2.7502	2.7502	90.0	90.0	90.0
A7--alpha-As	box	-3.6148	-3.6148	3.7816	3.7816	10.0501	90.0	90.0	120.0
oqmd-1215842	box	-3.6138	-3.6138	4.0335	4.0335	4.4145	90.0	90.0	120.0
oqmd-1215931	box	-3.3086	-3.3086	4.6568	4.6568	5.4333	90.0	90.0	120.0
A4--C--dc	static	-3.2223	-3.2223	6.1876	6.1876	6.1876	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-1.6961	-1.6961	3.8489	3.8489	3.8489	90.0	90.0	90.0
A1--Cu--fcc	static	-1.4338	-1.4338	6.1961	6.1961	6.1961	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-1.4338	-1.4338	6.1962	6.1962	6.1962	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-1.4338	-1.4338	4.3814	4.3814	14.3096	90.0	90.0	120.0
A3--Mg--hcp	static	-1.4338	-1.4338	4.3814	4.3814	7.1548	90.0	90.0	120.0
A5--beta-Sn	dynamic	-1.0066	-1.0066	8.7088	8.7088	4.5006	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-0.8357	-0.8357	7.8429	7.8429	7.8429	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-0.8357	-0.8357	5.5457	5.5457	18.1123	90.0	90.0	120.0
A3--Mg--hcp	box	-0.8357	-0.8357	5.5457	5.5457	9.0561	90.0	90.0	120.0
Ah--alpha-Po--sc	dynamic	-0.7644	-0.7644	4.3929	4.3929	4.3929	90.0	90.0	90.0
A2--W--bcc	box	-0.5701	-0.5701	6.4037	6.4037	6.4037	90.0	90.0	90.0
A4--C--dc	dynamic	-0.5188	-0.5188	10.1506	10.1506	10.1506	90.0	90.0	90.0
A15--beta-W	static	-0.491	-0.491	9.9625	9.9625	9.9625	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.4323	-0.4323	5.5458	5.5458	5.5458	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.4323	-0.4323	10.7394	10.7394	5.5458	90.0	90.0	90.0
A5--beta-Sn	box	-0.3259	-0.3259	10.0316	10.0316	5.5457	90.0	90.0	90.0
A4--C--dc	dynamic	-0.2915	-0.2915	12.8075	12.8075	12.8075	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-1219349	box	-3.9493	-3.9493	9.7039	9.7039	9.7039	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	-4.1139	-4.1139	6.0031	6.0031	6.0031	90.0	90.0	90.0
oqmd-1231673	box	-4.0292	-4.0292	5.6329	5.6329	3.8592	90.0	90.0	90.0
C1--CaF2--fluorite	static	-1.2273	-1.2273	10.4428	10.4428	10.4428	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.1618	-1.1618	9.2081	9.2081	9.2081	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.064	-0.064	13.8026	13.8026	13.8026	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.0553	-0.0553	13.5385	13.5385	13.5385	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-972868	static	-3.9094	-3.9094	6.0512	6.0512	4.3994	90.0	90.0	120.0
oqmd-302557	box	-3.9072	-3.9072	5.0671	5.0671	5.4769	90.0	90.0	90.0
D0_3--BiF3	static	-3.8817	-3.8817	6.5529	6.5529	6.5529	90.0	90.0	90.0
L1_2--AuCu3	static	-3.8793	-3.8793	4.1112	4.1112	4.1112	90.0	90.0	90.0
oqmd-322269	box	-3.8456	-3.8456	7.3015	7.3015	3.2843	90.0	90.0	120.0
A15--Cr3Si	static	-3.8111	-3.8111	5.2594	5.2594	5.2594	90.0	90.0	90.0
A15--Cr3Si	box	-1.8451	-1.8451	6.5863	6.5863	6.5863	90.0	90.0	90.0
D0_3--BiF3	static	-1.8034	-1.8034	8.9537	8.9537	8.9537	90.0	90.0	90.0
L1_2--AuCu3	static	-1.796	-1.796	5.471	5.471	5.471	90.0	90.0	90.0
L1_2--AuCu3	box	-1.7285	-1.7285	5.2396	5.2396	5.2396	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.7181	-1.7181	6.3282	6.3282	6.3282	90.0	90.0	90.0
A15--Cr3Si	box	-0.1907	-0.1907	10.7157	10.7157	10.7157	90.0	90.0	90.0
L1_2--AuCu3	box	-0.0481	-0.0481	8.4624	8.4624	8.4624	90.0	90.0	90.0
A15--Cr3Si	box	-0.0366	-0.0366	10.1346	10.1346	10.1346	90.0	90.0	90.0
D0_3--BiF3	box	-0.0096	-0.0096	13.7807	13.7807	13.7807	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)
B1--NaCl--rock-salt	dynamic	-4.1248	-4.1248	5.0772	5.0772	5.0772	90.0	90.0	90.0
oqmd-1228187	static	-4.0797	-4.0797	3.4771	3.4771	3.3126	90.0	90.0	120.0
oqmd-1224701	dynamic	-4.0564	-4.0564	3.9057	3.9057	6.62	90.0	90.0	120.0
oqmd-1224701	box	-4.0532	-4.0532	3.9362	3.9362	6.5297	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-4.0528	-4.0528	5.6209	5.6209	5.6209	90.0	90.0	90.0
B2--CsCl	static	-3.9198	-3.9198	3.2723	3.2723	3.2723	90.0	90.0	90.0
oqmd-1217721	box	-3.8718	-3.8718	4.7041	3.0932	4.8321	90.0	90.0	90.0
L1_0--AuCu	dynamic	-1.6289	-1.6289	4.4677	4.4677	6.3862	90.0	90.0	90.0
B2--CsCl	static	-1.515	-1.515	5.1667	5.1667	5.1667	90.0	90.0	90.0
B2--CsCl	dynamic	-1.5083	-1.5083	4.6157	4.6157	4.6157	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-1.1635	-1.1635	9.018	9.018	9.018	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-1.1381	-1.1381	7.8229	7.8229	7.8229	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.8518	-0.8518	10.4231	10.4231	10.4231	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.5777	-0.5777	4.4659	4.4659	10.0753	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.2437	-0.2437	5.9899	5.9899	7.4353	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-0.2233	-0.2233	8.3744	8.3744	8.3744	90.0	90.0	90.0
B2--CsCl	dynamic	-0.1755	-0.1755	6.5063	6.5063	6.5063	90.0	90.0	90.0
B2--CsCl	dynamic	-0.0945	-0.0945	6.9013	6.9013	6.9013	90.0	90.0	90.0
B2--CsCl	dynamic	-0.0818	-0.0818	6.7687	6.7687	6.7687	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0755	-0.0755	11.2581	11.2581	11.2581	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0637	-0.0637	11.7091	11.7091	11.7091	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0581	-0.0581	11.9326	11.9326	11.9326	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0449	-0.0449	13.4915	13.4915	13.4915	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	dynamic	-3.9023	-3.9023	6.1326	6.1326	6.1326	90.0	90.0	90.0
oqmd-1238854	static	-3.2885	-3.2885	11.0098	11.0098	11.0098	90.0	90.0	90.0
C1--CaF2--fluorite	static	-1.0902	-1.0902	10.3274	10.3274	10.3274	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.0608	-1.0608	9.312	9.312	9.312	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.8328	-0.8328	8.3414	8.3414	8.3414	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.1455	-0.1455	13.0099	13.0099	13.0099	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0598	-0.0598	13.4891	13.4891	13.4891	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-301185	static	-3.9252	-3.9252	3.5202	3.5202	11.0104	90.0	90.0	90.0
D0_3--BiF3	static	-3.8344	-3.8344	6.5481	6.5481	6.5481	90.0	90.0	90.0
L1_2--AuCu3	static	-3.6857	-3.6857	4.1388	4.1388	4.1388	90.0	90.0	90.0
A15--Cr3Si	static	-3.6462	-3.6462	5.2013	5.2013	5.2013	90.0	90.0	90.0
D0_3--BiF3	static	-1.6462	-1.6462	13.0203	13.0203	13.0203	90.0	90.0	90.0
A15--Cr3Si	box	-1.3531	-1.3531	6.3253	6.3253	6.3253	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.3456	-1.3456	6.3566	6.3566	6.3566	90.0	90.0	90.0
A15--Cr3Si	static	-1.3302	-1.3302	7.6662	7.6662	7.6662	90.0	90.0	90.0
D0_3--BiF3	dynamic	-1.3272	-1.3272	9.1776	9.1776	9.1776	90.0	90.0	90.0
D0_3--BiF3	static	-1.2191	-1.2191	10.3319	10.3319	10.3319	90.0	90.0	90.0
L1_2--AuCu3	box	-0.5537	-0.5537	5.0658	5.0658	5.0658	90.0	90.0	90.0
A15--Cr3Si	box	-0.4218	-0.4218	10.0801	10.0801	10.0801	90.0	90.0	90.0
L1_2--AuCu3	box	-0.2454	-0.2454	7.9764	7.9764	7.9764	90.0	90.0	90.0
A15--Cr3Si	static	-0.1696	-0.1696	10.5804	10.5804	10.5804	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.1598	-0.1598	8.4003	8.4003	8.4003	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.1177	-0.1177	13.7102	13.7102	13.7102	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.046	-0.046	11.8995	11.8995	11.8995	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0347	-0.0347	11.2751	11.2751	11.2751	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--beta-W	box	-65.4821	-65.4821	6.3911	6.3911	6.3911	90.0	90.0	90.0
A1--Cu--fcc	static	-20.7944	-20.7944	7.9739	7.9739	7.9739	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-20.7944	-20.7944	5.6384	5.6384	18.415	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-20.7944	-20.7944	5.6384	5.6384	9.2075	90.0	90.0	120.0
A4--C--dc	static	-16.4693	-16.4693	8.0866	8.0866	8.0866	90.0	90.0	90.0
A2--W--bcc	box	-6.2255	-6.2255	6.5107	6.5107	6.5107	90.0	90.0	90.0
A15--beta-W	box	-5.2984	-5.2984	10.0859	10.0859	10.0859	90.0	90.0	90.0
A4--C--dc	dynamic	-4.6	-4.6	5.4638	5.4638	5.4638	90.0	90.0	90.0
oqmd-5764	dynamic	-4.5921	-4.5921	3.849	3.849	6.26	90.0	90.0	120.0
oqmd-5764	box	-4.5921	-4.5921	3.8489	3.8489	6.2601	90.0	90.0	120.0
oqmd-22407	static	-4.4727	-4.4727	6.5472	6.5472	3.9631	90.0	90.0	90.0
oqmd-22408	dynamic	-4.4687	-4.4687	13.5919	3.8771	6.3744	90.0	96.5	90.0
oqmd-22407	box	-4.4637	-4.4637	6.6561	6.6561	3.8861	90.0	90.0	90.0
mp-999200	box	-4.4636	-4.4636	6.6569	6.6569	3.8856	90.0	90.0	90.0
oqmd-22408	box	-4.4627	-4.4627	13.6634	3.8699	6.3525	90.0	96.2	90.0
mp-1079297	box	-4.4626	-4.4626	13.6598	3.8719	6.3505	90.0	96.2	90.0
Ah--alpha-Po--sc	dynamic	-4.4505	-4.4505	2.4921	2.4921	2.4921	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-4.4505	-4.4505	2.4926	2.4926	2.4926	90.0	90.0	90.0
oqmd-717362	box	-4.4012	-4.4012	14.4234	14.4234	14.4234	90.0	90.0	90.0
mp-1203790	dynamic	-4.3989	-4.3989	10.1918	10.1918	16.6845	90.0	90.0	120.0
mp-1203790	box	-4.3985	-4.3985	10.1879	10.1879	16.6932	90.0	90.0	120.0
oqmd-717360	dynamic	-4.3945	-4.3945	10.0182	10.0182	10.0182	90.0	90.0	90.0
oqmd-717360	box	-4.3939	-4.3939	10.0113	10.0113	10.0113	90.0	90.0	90.0
mp-971662	box	-4.3939	-4.3939	10.0038	10.0038	10.0038	90.0	90.0	90.0
mp-1196961	box	-4.3742	-4.3742	10.1507	10.0103	17.3433	90.0	90.0	90.0
mp-1095269	dynamic	-4.3635	-4.3635	3.8739	10.7685	12.5647	90.0	90.0	90.0
mp-1095269	box	-4.3604	-4.3604	3.8836	10.7567	12.5593	90.0	90.0	90.0
mp-1204627	dynamic	-4.3471	-4.3471	16.3499	12.7451	9.7262	90.0	90.0	90.0
mp-1204627	box	-4.3438	-4.3438	16.4736	12.6597	9.7652	90.0	90.0	90.0
mp-1245041	dynamic	-4.3279	-4.3279	12.9482	12.952	13.2871	73.8	73.5	67.2
mp-1200830	static	-4.3263	-4.3263	12.3252	12.3252	12.3252	90.0	90.0	90.0
mp-1200830	box	-4.3174	-4.3174	12.3259	12.3259	12.3259	90.0	90.0	90.0
mp-1199894	dynamic	-4.3151	-4.3151	25.0946	14.6814	9.8957	90.0	94.1	90.0
mp-971661	static	-4.3102	-4.3102	10.0599	10.0599	10.0599	90.0	90.0	90.0
mp-971661	box	-4.3094	-4.3094	10.0583	10.0583	10.0583	90.0	90.0	90.0
mp-1202745	dynamic	-4.3053	-4.3053	9.8377	9.8377	15.8926	90.0	90.0	120.0
mp-1199894	box	-4.3048	-4.3048	24.9248	14.99	9.7534	90.0	93.8	90.0
mp-1202745	box	-4.303	-4.303	9.8204	9.8204	15.9463	90.0	90.0	120.0
mp-1245242	dynamic	-4.3022	-4.3022	12.0306	12.6459	12.771	82.6	86.8	81.0
mp-168	static	-4.3005	-4.3005	6.4687	6.4687	6.4687	90.0	90.0	90.0
mp-1201492	dynamic	-4.2983	-4.2983	17.2923	17.2923	17.2923	90.0	90.0	90.0
mp-1201492	box	-4.2878	-4.2878	17.3271	17.3271	17.3271	90.0	90.0	90.0
mp-1244971	dynamic	-4.2717	-4.2717	11.9595	12.9037	12.9574	98.5	103.2	96.0
oqmd-78173	box	-4.2601	-4.2601	4.9831	6.8338	7.0741	90.0	90.0	90.0
A7--alpha-As	box	-4.2588	-4.2588	3.617	3.617	8.548	90.0	90.0	120.0
oqmd-18984	dynamic	-4.2555	-4.2555	2.578	2.578	2.469	90.0	90.0	120.0
oqmd-1214837	dynamic	-4.2547	-4.2547	10.1472	10.1472	10.1472	90.0	90.0	90.0
mp-1244933	dynamic	-4.2464	-4.2464	12.3365	12.4739	12.6532	77.0	77.9	73.6
mp-1204046	box	-4.2288	-4.2288	10.0179	10.0179	24.1732	90.0	90.0	90.0
mp-1072544	static	-4.1871	-4.1871	6.7229	6.7229	6.7229	90.0	90.0	90.0
mp-571520	box	-4.1861	-4.1861	9.4152	9.4152	5.5594	90.0	90.0	120.0
A5--beta-Sn	dynamic	-4.1858	-4.1858	4.7707	4.7707	2.8415	90.0	90.0	90.0
mp-8629	box	-4.1854	-4.1854	4.7552	4.7887	2.8393	90.0	90.0	90.0
oqmd-18985	box	-4.1815	-4.1815	9.407	9.407	5.529	90.0	90.0	120.0
oqmd-717361	box	-4.1623	-4.1623	7.6427	7.6427	7.6427	90.0	90.0	90.0
oqmd-1214748	box	-4.1556	-4.1556	4.8583	7.4105	4.0753	90.0	90.0	90.0
mp-1268191	box	-4.1513	-4.1513	6.863	6.863	2.4562	90.0	90.0	120.0
oqmd-10215	dynamic	-4.1461	-4.1461	14.5743	14.5743	14.5743	90.0	90.0	90.0
mp-1245041	box	-4.1405	-4.1405	12.8476	12.8617	12.9466	71.4	73.7	75.1
mp-1244933	box	-4.1308	-4.1308	12.4771	12.496	12.7274	76.4	78.3	73.2
mp-1245242	box	-4.1207	-4.1207	12.5075	12.6387	12.6896	80.7	81.4	82.8
mp-1244990	box	-4.0618	-4.0618	12.1534	12.2953	12.8981	104.1	101.5	99.0
oqmd-1215995	box	-4.0539	-4.0539	4.1278	4.1278	5.007	90.0	90.0	120.0
oqmd-10215	box	-4.0496	-4.0496	14.557	14.557	14.557	90.0	90.0	90.0
mp-16220	box	-4.0484	-4.0484	14.5584	14.5584	14.5584	90.0	90.0	90.0
mp-1120447	box	-3.9448	-3.9448	5.2393	5.6908	6.6915	72.3	71.8	84.5
mp-1244971	box	-3.8978	-3.8978	10.4592	12.1272	13.3974	106.8	109.0	101.6
oqmd-1214926	box	-3.728	-3.728	6.8579	6.8579	6.8579	90.0	90.0	90.0
A6--In--bct	static	-3.72	-3.72	3.4753	3.4753	2.5628	90.0	90.0	90.0
A2--W--bcc	static	-3.6933	-3.6933	3.288	3.288	3.288	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-3.5388	-3.5388	2.8118	2.8118	9.4111	90.0	90.0	120.0
A1--Cu--fcc	static	-3.5357	-3.5357	3.9951	3.9951	3.9951	90.0	90.0	90.0
A1--Cu--fcc	static	-3.5032	-3.5032	4.2256	4.2256	4.2256	90.0	90.0	90.0
A15--beta-W	static	-3.496	-3.496	5.2624	5.2624	5.2624	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-2.6174	-2.6174	5.6384	5.6384	5.6384	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-1.0879	-1.0879	4.526	4.526	14.7819	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-1.0879	-1.0879	6.4008	6.4008	6.4008	90.0	90.0	90.0
A3--Mg--hcp	box	-1.0879	-1.0879	4.526	4.526	7.391	90.0	90.0	120.0
A15--beta-W	dynamic	-0.9623	-0.9623	7.6941	7.6941	7.6941	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.9522	-0.9522	4.6095	4.6095	4.6095	90.0	90.0	90.0
A2--W--bcc	static	-0.8869	-0.8869	5.1729	5.1729	5.1729	90.0	90.0	90.0
A4--C--dc	box	-0.7382	-0.7382	13.021	13.021	13.021	90.0	90.0	90.0
A5--beta-Sn	box	-0.7325	-0.7325	6.928	6.928	3.9218	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.6683	-0.6683	8.4688	8.4688	4.3724	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-0.624	-0.624	4.5179	4.5179	4.5179	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.5734	-0.5734	3.7745	3.7745	3.7745	90.0	90.0	90.0
A4--C--dc	dynamic	-0.479	-0.479	10.4366	10.4366	10.4366	90.0	90.0	90.0
A5--beta-Sn	box	-0.2958	-0.2958	11.0764	11.0764	4.5224	90.0	90.0	90.0
A5--beta-Sn	box	-0.2489	-0.2489	10.876	10.876	5.9542	90.0	90.0	90.0
A15--beta-W	static	-0.1743	-0.1743	10.5838	10.5838	10.5838	90.0	90.0	90.0
A1--Cu--fcc	static	-0.1659	-0.1659	8.4012	8.4012	8.4012	90.0	90.0	90.0
A3--Mg--hcp	box	-0.1659	-0.1659	5.9405	5.9405	9.7008	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-0.1659	-0.1659	5.9405	5.9405	19.4017	90.0	90.0	120.0
A2--W--bcc	dynamic	-0.1318	-0.1318	6.862	6.862	6.862	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.1123	-0.1123	5.9442	5.9442	5.9442	90.0	90.0	90.0
A4--C--dc	dynamic	-0.0901	-0.0901	13.7279	13.7279	13.7279	90.0	90.0	90.0
A15--beta-W	dynamic	-0.046	-0.046	11.8995	11.8995	11.8995	90.0	90.0	90.0
A15--beta-W	dynamic	-0.0347	-0.0347	11.2751	11.2751	11.2751	90.0	90.0	90.0
A7--alpha-As	static	30.5986	30.5986	2.6593	2.6593	7.385	90.0	90.0	120.0

Elastic Constants Predictions

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

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

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
The presence of any structures in this list does not guarantee that those structures are stable.
The elastic constants have been computed for a variety of strains, and in some cases for slightly different lattice constant values. The static nature of this calculation can give poor predictions if the evaluated states straddle a functional discontinuity in the potential's third derivative. Be sure to compare the elastic constants for the different strains (positive and negative).
NIST disclaimer

Version Information:

2019-08-07. Data added.

Composition:

Prototype:

a₀:

strain:

Download raw data

Cij in GPa:

98.565	45.93	45.93	0.0	-0.0	0.0
45.93	98.565	45.93	-0.0	0.0	0.0
45.93	45.93	98.565	0.0	-0.0	0.0
-0.0	-0.0	-0.0	39.327	0.0	-0.0
-0.0	-0.0	-0.0	0.0	39.327	0.0
-0.0	-0.0	-0.0	0.0	0.0	39.327

98.564	45.93	45.93	-0.0	-0.0	-0.0
45.93	98.564	45.93	-0.0	-0.0	-0.0
45.93	45.93	98.564	-0.0	-0.0	-0.0
0.0	0.0	0.0	39.327	-0.0	-0.0
0.0	0.0	0.0	-0.0	39.327	-0.0
0.0	0.0	0.0	-0.0	-0.0	39.327

98.566	45.932	45.932	0.0	0.0	0.0
45.932	98.566	45.932	0.0	0.0	-0.0
45.932	45.932	98.566	0.0	0.0	0.0
-0.0	-0.0	0.0	39.327	0.0	0.0
-0.0	-0.0	0.0	0.0	39.327	0.0
-0.0	0.0	-0.0	0.0	0.0	39.327

98.563	45.928	45.928	-0.0	0.0	-0.0
45.928	98.563	45.928	-0.0	-0.0	0.0
45.928	45.928	98.563	-0.0	-0.0	0.0
0.0	0.0	-0.0	39.327	0.0	-0.0
0.0	0.0	-0.0	-0.0	39.327	-0.0
0.0	-0.0	0.0	-0.0	-0.0	39.327

98.583	45.948	45.948	0.0	0.0	0.0
45.948	98.583	45.948	0.0	0.0	-0.0
45.948	45.948	98.583	0.0	0.0	-0.0
-0.0	-0.0	0.0	39.327	-0.0	0.0
-0.0	-0.0	0.0	0.0	39.327	-0.0
-0.0	0.0	-0.0	0.0	0.0	39.327

98.546	45.912	45.912	-0.0	0.0	0.0
45.912	98.546	45.912	-0.0	-0.0	-0.0
45.912	45.912	98.546	-0.0	0.0	-0.0
0.0	0.0	-0.0	39.327	-0.0	0.0
0.0	0.0	-0.0	0.0	39.327	-0.0
0.0	-0.0	0.0	-0.0	-0.0	39.327

28.392	14.172	14.172	0.0	0.0	0.0
14.172	28.392	14.172	0.0	0.0	0.0
14.172	14.172	28.392	0.0	0.0	0.0
-0.0	-0.0	-0.0	14.17	0.0	0.0
-0.0	-0.0	-0.0	0.0	14.17	-0.0
-0.0	-0.0	-0.0	0.0	-0.0	14.17

152.871	34.981	34.981	-0.0	0.0	-0.0
34.981	152.871	34.981	-0.0	0.0	0.0
34.981	34.981	152.871	0.0	0.0	0.0
-0.0	-0.0	0.0	22.06	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	22.06	-0.0
0.0	-0.0	-0.0	-0.0	0.0	22.06

152.87	34.98	34.98	0.0	-0.0	-0.0
34.98	152.87	34.98	-0.0	-0.0	-0.0
34.98	34.98	152.87	0.0	-0.0	0.0
0.0	0.0	-0.0	22.06	0.0	-0.0
0.0	0.0	0.0	0.0	22.06	-0.0
0.0	0.0	0.0	0.0	-0.0	22.06

153.707	34.563	34.563	-0.0	-0.0	-0.0
34.563	153.707	34.563	-0.0	-0.0	-0.0
34.563	34.563	153.707	-0.0	0.0	-0.0
0.0	0.0	0.0	22.06	0.0	-0.0
0.0	0.0	0.0	-0.0	22.06	0.0
0.0	0.0	0.0	0.0	-0.0	22.06

152.869	34.98	34.98	0.0	-0.0	-0.0
34.98	152.869	34.98	-0.0	-0.0	0.0
34.98	34.98	152.869	0.0	0.0	-0.0
-0.0	-0.0	-0.0	22.06	-0.0	0.0
-0.0	-0.0	-0.0	0.0	22.06	-0.0
-0.0	-0.0	-0.0	0.0	0.0	22.06

153.716	34.571	34.571	0.0	-0.0	-0.0
34.571	153.716	34.571	0.0	0.0	0.0
34.571	34.571	153.716	-0.0	0.0	-0.0
0.0	0.0	0.0	22.06	0.0	0.0
0.0	0.0	0.0	0.0	22.06	0.0
0.0	0.0	0.0	-0.0	-0.0	22.06

152.86	34.972	34.972	-0.0	0.0	-0.0
34.972	152.86	34.972	0.0	-0.0	-0.0
34.972	34.972	152.86	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	22.06	-0.0	0.0
-0.0	-0.0	-0.0	0.0	22.06	0.0
-0.0	-0.0	-0.0	0.0	-0.0	22.06

39.211	76.514	76.514	0.0	-0.0	0.0
76.514	39.211	76.514	0.0	0.0	0.0
76.514	76.514	39.211	0.0	-0.0	-0.0
0.0	0.0	0.0	48.312	-0.0	0.0
0.0	0.0	0.0	0.0	48.312	0.0
0.0	0.0	0.0	0.0	-0.0	48.312

39.212	76.515	76.515	0.0	-0.0	0.0
76.515	39.212	76.515	0.0	-0.0	-0.0
76.515	76.515	39.212	0.0	-0.0	0.0
0.0	0.0	0.0	48.312	-0.0	-0.0
0.0	0.0	0.0	0.0	48.312	0.0
0.0	0.0	0.0	0.0	-0.0	48.312

39.209	76.513	76.513	-0.0	0.0	-0.0
76.513	39.209	76.513	-0.0	0.0	0.0
76.513	76.513	39.209	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	48.312	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	48.312	0.0
-0.0	-0.0	-0.0	-0.0	0.0	48.312

39.224	76.527	76.527	0.0	0.0	-0.0
76.527	39.224	76.527	0.0	0.0	0.0
76.527	76.527	39.224	0.0	-0.0	-0.0
0.0	0.0	0.0	48.312	0.0	0.0
0.0	0.0	0.0	0.0	48.312	0.0
0.0	0.0	0.0	0.0	-0.0	48.312

39.197	76.501	76.501	-0.0	0.0	-0.0
76.501	39.197	76.501	-0.0	0.0	-0.0
76.501	76.501	39.197	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	48.312	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	48.312	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	48.312

6.024	8.808	8.808	-0.0	-0.0	-0.0
8.808	6.024	8.808	-0.0	-0.0	-0.0
8.808	8.808	6.024	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	8.978	0.0	-0.0
-0.0	-0.0	-0.0	0.0	8.978	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	8.978

122.592	50.681	42.909	0.0	-0.0	-0.0
51.843	121.43	42.909	0.0	0.0	-0.0
42.909	42.909	117.823	0.0	0.0	-0.0
0.0	0.0	0.0	26.237	0.0	-0.0
0.0	0.0	0.0	0.0	26.237	-0.0
0.0	0.0	-0.0	0.0	0.0	34.793

122.593	50.681	42.909	0.0	-0.0	-0.0
51.844	121.43	42.909	0.0	-0.0	-0.0
42.909	42.909	117.823	0.0	0.0	-0.0
0.0	0.0	0.0	26.237	0.0	-0.0
0.0	0.0	0.0	0.0	26.237	-0.0
0.0	0.0	0.0	0.0	-0.0	35.956

121.429	51.843	42.908	-0.0	-0.0	0.0
50.681	122.592	42.908	-0.0	-0.0	0.0
42.908	42.908	117.822	-0.0	0.0	0.0
-0.0	-0.0	-0.0	26.237	0.0	0.0
-0.0	-0.0	-0.0	-0.0	26.237	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	35.956

121.434	51.847	42.913	0.0	-0.0	-0.0
51.847	121.434	42.913	0.0	-0.0	-0.0
42.913	42.913	117.828	0.0	0.0	-0.0
0.0	0.0	0.0	26.237	-0.0	-0.0
0.0	0.0	0.0	0.0	26.237	-0.0
0.0	0.0	-0.0	0.0	0.0	34.793

122.588	50.677	42.905	-0.0	0.0	0.0
50.677	122.588	42.905	-0.0	0.0	0.0
42.904	42.904	117.817	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	26.237	0.0	0.0
-0.0	-0.0	-0.0	-0.0	26.237	0.0
-0.0	-0.0	0.0	-0.0	0.0	34.793

35.453	11.819	9.465	0.0	0.0	-0.0
11.819	35.453	9.465	-0.0	0.0	0.0
9.465	9.465	37.806	-0.0	0.0	-0.0
0.0	-0.0	-0.0	9.463	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	9.463	-0.0
-0.0	-0.0	-0.0	0.0	-0.0	11.817

34.731	12.54	9.465	0.0	-0.0	0.0
11.819	35.453	9.465	0.0	-0.0	-0.0
9.465	9.465	37.806	0.0	-0.0	0.0
-0.0	0.0	0.0	9.463	-0.0	0.0
0.0	0.0	0.0	0.0	9.463	0.0
0.0	0.0	0.0	0.0	-0.0	11.817

120.702	50.208	38.501	0.0	-0.0	0.0
49.318	121.592	38.501	-0.0	-0.0	-0.0
38.501	38.501	110.988	0.0	-0.0	-0.0
-0.0	0.0	0.0	21.96	-0.0	0.0
-0.0	0.0	0.0	0.0	21.96	-0.0
-0.0	0.0	0.0	0.0	-0.0	35.247

121.593	49.318	38.501	-0.0	-0.0	-0.0
50.208	120.702	38.501	0.0	-0.0	0.0
38.501	38.501	110.988	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	21.96	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	21.96	-0.0
-0.0	0.0	-0.0	0.0	-0.0	35.247

120.701	50.208	38.501	-0.0	0.0	-0.0
50.208	120.702	38.501	-0.0	0.0	-0.0
38.501	38.501	110.989	-0.0	0.0	0.0
0.0	0.0	0.0	21.96	0.0	-0.0
0.0	0.0	0.0	-0.0	21.96	0.0
0.0	-0.0	0.0	-0.0	0.0	35.247

34.277	12.995	9.465	-0.0	0.0	-0.0
11.819	35.453	9.465	0.0	0.0	0.0
9.465	9.465	37.806	0.0	0.0	-0.0
0.0	-0.0	0.0	9.463	0.0	-0.0
0.0	-0.0	0.0	0.0	9.463	-0.0
0.0	0.0	-0.0	-0.0	0.0	11.817

27.998	18.963	18.963	-0.0	-0.0	-0.0
18.963	27.998	18.963	-0.0	-0.0	-0.0
18.963	18.963	27.998	-0.0	-0.0	-0.0
0.0	0.0	-0.0	2.688	-0.0	-0.0
0.0	0.0	0.0	-0.0	2.688	-0.0
0.0	0.0	-0.0	-0.0	-0.0	2.688