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

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

2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe

Citation: D.E. Smirnova, A.Y. Kuksin, S.V. Starikov, V.V. Stegailov, Z. Insepov, J. Rest, and A.M. Yacout (2013), "A ternary EAM interatomic potential for U-Mo alloys with xenon", Modelling and Simulation in Materials Science and Engineering, 21(3), 035011. DOI: 10.1088/0965-0393/21/3/035011.

Abstract: A new interatomic potential for a uranium–molybdenum system with xenon is developed in the framework of an embedded atom model using a force-matching technique and a dataset of ab initio atomic forces. The verification of the potential proves that it is suitable for the investigation of various compounds existing in the system as well as for simulation of pure elements: U, Mo and Xe. Computed lattice constants, thermal expansion coefficients, elastic properties and melting temperatures of U, Mo and Xe are consistent with the experimentally measured values. The energies of the point defect formation in pure U and Mo are proved to be comparable to the density-functional theory calculations. We compare this new U–Mo–Xe potential with the previously developed U and Mo–Xe potentials. A comparative study between the different potential functions is provided. The key purpose of the new model is to study the atomistic processes of defect evolution taking place in the U–Mo nuclear fuel. Here we use the potential to simulate bcc alloys containing 10 wt% of intermetallic Mo and U2Mo.

LAMMPS pair_style eam/alloy (2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1)

See Computed Properties
Notes: This file was sent by Daria Smirnova (Joint Institute for High Temperatures, Russian Academy of Sciences) and posted on 14 March 2013 with her permission. Update March 15, 2020: This version was identified to not be compatible with LAMMPS versions after 7 Aug 2019 due to more rigorous format checks.
File(s): superseded

LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr2)

See Computed Properties
Notes: This corrected file was posted on March 15, 2020. In particular, a single 0.0 value was added to the end to make it compatible with versions of LAMMPS after 7 Aug 2019.
File(s):

U_Mo_Xe.2013.eam.alloy

OpenKIM (MO_679329885632)

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1.
Link(s):

KIM page EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005

Implementation Information

This page displays computed properties for the 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr2 implementation of the 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe 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

2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr2/diatom

Click on plot to load interactive version

2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr2/diatom_short

Cohesive Energy vs. Interatomic Spacing

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Select a composition:

Download data

Click on plot to load interactive version

2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr2/EvsR.Mo

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-8637, oqmd-676152, oqmd-1214544
A15--beta-W = oqmd-1214989, oqmd-1280332
A2--W--bcc = mp-129, oqmd-676469, oqmd-1215167
A3'--alpha-La--double-hcp = mp-1066523, oqmd-1215435
A3--Mg--hcp = oqmd-1215345
A4--C--dc = oqmd-1215524
A5--beta-Sn = oqmd-1215613
A6--In--bct = oqmd-1215702

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A2--W--bcc	dynamic	-6.8972	-6.9294	3.1474	3.1474	3.1474	90.0	90.0	90.0
oqmd-1214811	dynamic	-6.7154	-6.7476	9.7192	9.7192	9.7192	90.0	90.0	90.0
oqmd-1215256	static	-6.7066	-6.7388	2.6856	5.2167	4.5226	90.0	90.0	90.0
A15--beta-W	dynamic	-6.7001	-6.7322	5.0052	5.0052	5.0052	90.0	90.0	90.0
oqmd-1215256	box	-6.6973	-6.7294	2.6816	5.2855	4.5178	90.0	90.0	90.0
oqmd-1214811	box	-6.674	-6.7061	9.7133	9.7133	9.7133	90.0	90.0	90.0
oqmd-1214900	dynamic	-6.6722	-6.7043	6.8874	6.8874	6.8874	90.0	90.0	90.0
oqmd-1214900	box	-6.6566	-6.6888	6.8752	6.8752	6.8752	90.0	90.0	90.0
A3--Mg--hcp	box	-6.6499	-6.6821	2.9226	2.9226	4.4907	90.0	90.0	120.0
A6--In--bct	static	-6.639	-6.6712	2.6551	2.6551	4.4721	90.0	90.0	90.0
oqmd-1216061	box	-6.6221	-6.6542	2.9298	2.9298	20.021	90.0	90.0	120.0
mp-1181019	box	-6.6151	-6.6473	5.2008	4.9822	10.0927	90.0	103.2	90.0
A3'--alpha-La--double-hcp	box	-6.6076	-6.6398	2.9215	2.9215	8.93	90.0	90.0	120.0
A1--Cu--fcc	static	-6.5625	-6.5947	4.014	4.014	4.014	90.0	90.0	90.0
mp-1180307	box	-6.5172	-6.5494	9.818	3.024	9.7127	90.0	113.5	90.0
mp-1190217	box	-6.4392	-6.4714	7.6743	2.6744	13.4613	90.0	101.1	90.0
oqmd-1215078	box	-6.4085	-6.4407	4.4764	9.5577	3.0024	90.0	90.0	90.0
A5--beta-Sn	dynamic	-6.1466	-6.1787	4.8536	4.8536	2.7039	90.0	90.0	90.0
mp-1056004	dynamic	-6.1117	-6.1439	2.7035	2.7035	2.4861	90.0	90.0	120.0
oqmd-1214722	box	-5.8185	-5.8506	4.3168	7.9899	4.3161	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-5.7204	-5.7526	2.5644	2.5644	2.5644	90.0	90.0	90.0
oqmd-1215969	static	-5.5285	-5.5607	4.3279	4.3279	4.5146	90.0	90.0	120.0
A7--alpha-As	box	-5.4959	-5.528	3.4961	3.4961	10.2256	90.0	90.0	120.0
A4--C--dc	static	-4.8649	-4.8971	5.4746	5.4746	5.4746	90.0	90.0	90.0
A6--In--bct	box	-4.0251	-4.0572	5.7948	5.7948	2.1258	90.0	90.0	90.0
A1--Cu--fcc	static	-0.4352	-0.4674	6.3491	6.3491	6.3491	90.0	90.0	90.0
A3--Mg--hcp	box	-0.4352	-0.4674	4.4895	4.4895	7.3313	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-0.4352	-0.4674	4.4895	4.4895	14.6626	90.0	90.0	120.0
A2--W--bcc	dynamic	-0.3463	-0.3785	5.2619	5.2619	5.2619	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.2849	-0.317	8.6469	8.6469	4.4653	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-0.2205	-0.2526	5.4062	5.4062	17.6567	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.2205	-0.2526	7.6456	7.6456	7.6456	90.0	90.0	90.0
A3--Mg--hcp	box	-0.2205	-0.2526	5.4062	5.4062	8.8283	90.0	90.0	120.0
Ah--alpha-Po--sc	static	-0.2176	-0.2497	4.4896	4.4896	4.4896	90.0	90.0	90.0
A15--beta-W	static	-0.1995	-0.2317	8.7424	8.7424	8.7424	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.147	-0.1791	6.2426	6.2426	6.2426	90.0	90.0	90.0
A4--C--dc	dynamic	-0.145	-0.1772	10.3683	10.3683	10.3683	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.1102	-0.1424	10.4691	10.4691	5.4062	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.1102	-0.1424	5.4062	5.4062	5.4062	90.0	90.0	90.0
A4--C--dc	dynamic	-0.0735	-0.1057	12.4852	12.4852	12.4852	90.0	90.0	90.0
A7--alpha-As	static	-0.0551	-0.0873	8.0777	8.0777	22.4233	90.0	90.0	120.0
A15--beta-W	dynamic	-0.0214	-0.0536	11.0523	11.0523	11.0523	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	-4.8203	-4.8418	6.2595	6.2595	6.2595	90.0	90.0	90.0
oqmd-1233863	box	-4.1122	-4.1336	6.5813	6.5813	3.2486	90.0	90.0	90.0
oqmd-1240542	static	-3.1807	-3.2021	11.2981	11.2981	11.2981	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.2768	-1.2983	9.0902	9.0902	9.0902	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0992	-0.1207	10.7722	10.7722	10.7722	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	-2.1483	-2.1644	6.5646	6.5646	6.5646	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.9239	-1.94	7.1721	7.1721	7.1721	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.8506	-0.8667	9.1324	9.1324	9.1324	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0825	0.0665	10.542	10.542	10.542	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.2321	0.2161	12.8425	12.8425	12.8425	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	-1.4691	-1.4905	6.3691	6.3691	6.3691	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.8222	-0.8437	7.3457	7.3457	7.3457	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.2103	-0.2318	8.9311	8.9311	8.9311	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0436	-0.065	10.7346	10.7346	10.7346	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.1076	0.0862	12.3785	12.3785	12.3785	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
D0_3--BiF3	dynamic	-6.0998	-6.124	6.4582	6.4582	6.4582	90.0	90.0	90.0
oqmd-320323	box	-5.9128	-5.937	5.9395	5.9395	4.6435	90.0	90.0	120.0
L1_2--AuCu3	static	-5.8614	-5.8855	4.1648	4.1648	4.1648	90.0	90.0	90.0
A15--Cr3Si	dynamic	-5.8592	-5.8833	5.0262	5.0262	5.0262	90.0	90.0	90.0
A15--Cr3Si	static	-0.0817	-0.1058	8.3621	8.3621	8.3621	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0723	-0.0964	10.7707	10.7707	10.7707	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0294	-0.0536	10.8951	10.8951	10.8951	90.0	90.0	90.0
D0_3--BiF3	static	0.1508	0.1267	12.6199	12.6199	12.6199	90.0	90.0	90.0
L1_2--AuCu3	static	0.2273	0.2032	7.718	7.718	7.718	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
D0_3--BiF3	dynamic	-3.0829	-3.107	6.5427	6.5427	6.5427	90.0	90.0	90.0
L1_2--AuCu3	static	-3.0732	-3.0973	4.3616	4.3616	4.3616	90.0	90.0	90.0
A15--Cr3Si	static	-3.0306	-3.0547	5.2482	5.2482	5.2482	90.0	90.0	90.0
L1_2--AuCu3	static	-0.2211	-0.2452	6.2316	6.2316	6.2316	90.0	90.0	90.0
D0_3--BiF3	static	-0.1029	-0.127	10.4507	10.4507	10.4507	90.0	90.0	90.0
A15--Cr3Si	static	-0.0622	-0.0864	8.7285	8.7285	8.7285	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0235	-0.0476	10.9766	10.9766	10.9766	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0082	-0.0159	12.4416	12.4416	12.4416	90.0	90.0	90.0
L1_2--AuCu3	static	0.0121	-0.0121	7.6159	7.6159	7.6159	90.0	90.0	90.0
A15--Cr3Si	static	0.1433	0.1192	10.0993	10.0993	10.0993	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	-5.3554	-5.3714	3.3041	3.3041	3.3041	90.0	90.0	90.0
oqmd-1221212	box	-5.2755	-5.2916	4.8114	3.1528	4.8407	90.0	90.0	90.0
L1_0--AuCu	static	-5.2495	-5.2655	3.1483	3.1483	3.8214	90.0	90.0	90.0
oqmd-1230377	static	-5.2097	-5.2258	2.9554	2.9554	5.0295	90.0	90.0	120.0
mp-1178856	box	-5.1933	-5.2094	5.512	2.7394	9.4404	90.0	91.7	90.0
mp-1178889	dynamic	-5.1841	-5.2002	10.0751	4.8293	3.0098	90.0	90.0	90.0
mp-1079710	box	-4.7205	-4.7366	5.4298	2.763	10.0099	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-4.6383	-4.6544	5.523	5.523	5.523	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-4.5248	-4.5409	5.1547	5.1547	5.1547	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-3.5243	-3.5404	5.8864	5.8864	5.8864	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-1.6295	-1.6456	7.8817	7.8817	7.8817	90.0	90.0	90.0
B2--CsCl	box	-1.6208	-1.6369	4.5772	4.5772	4.5772	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-1.0169	-1.033	8.403	8.403	8.403	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.8556	-0.8717	9.1647	9.1647	9.1647	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0295	-0.0456	9.3161	9.3161	9.3161	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0197	-0.0358	10.7573	10.7573	10.7573	90.0	90.0	90.0
B2--CsCl	dynamic	-0.014	-0.0301	5.433	5.433	5.433	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0764	0.0603	6.0001	6.0001	6.9929	90.0	90.0	90.0
B2--CsCl	dynamic	0.1167	0.1006	6.3511	6.3511	6.3511	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.2216	0.2055	11.0955	11.0955	11.0955	90.0	90.0	90.0
L1_0--AuCu	box	0.2712	0.2551	5.4276	5.4276	7.8887	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-30789	static	-4.8698	-4.8805	3.3608	3.3608	9.8586	90.0	90.0	90.0
mp-30789	box	-4.8427	-4.8534	3.3578	3.3578	9.972	90.0	90.0	90.0
oqmd-17717	box	-4.842	-4.8527	3.3579	3.3579	9.9756	90.0	90.0	90.0
C1--CaF2--fluorite	static	-4.0836	-4.0944	6.5341	6.5341	6.5341	90.0	90.0	90.0
oqmd-1240541	dynamic	-2.923	-2.9337	11.4511	11.4511	11.4511	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.9868	-0.9975	9.259	9.259	9.259	90.0	90.0	90.0
C1--CaF2--fluorite	static	0.0778	0.0671	12.7023	12.7023	12.7023	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.1296	0.1189	10.8953	10.8953	10.8953	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	-2.0833	-2.0914	6.8044	6.8044	6.8044	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.2154	-0.2234	9.3743	9.3743	9.3743	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.1503	0.1422	10.9896	10.9896	10.9896	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.3808	0.3728	12.0874	12.0874	12.0874	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	-4.7013	-4.7094	6.7348	6.7348	6.7348	90.0	90.0	90.0
oqmd-299239	dynamic	-4.6447	-4.6527	3.9168	3.9168	10.0806	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.6412	-4.6493	5.3825	5.3825	5.3825	90.0	90.0	90.0
L1_2--AuCu3	static	-4.4867	-4.4947	4.2096	4.2096	4.2096	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.0781	-4.0862	4.7136	4.7136	4.7136	90.0	90.0	90.0
A15--Cr3Si	static	-3.7005	-3.7086	6.2272	6.2272	6.2272	90.0	90.0	90.0
L1_2--AuCu3	static	-2.4519	-2.4599	5.6185	5.6185	5.6185	90.0	90.0	90.0
D0_3--BiF3	static	-1.9363	-1.9444	9.1637	9.1637	9.1637	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.383	-0.3911	7.7612	7.7612	7.7612	90.0	90.0	90.0
A15--Cr3Si	static	-0.244	-0.2521	9.8035	9.8035	9.8035	90.0	90.0	90.0
A15--Cr3Si	box	-0.1158	-0.1238	8.996	8.996	8.996	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.022	0.014	6.6085	6.6085	6.6085	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.2091	0.201	12.7293	12.7293	12.7293	90.0	90.0	90.0
D0_3--BiF3	static	0.3257	0.3176	11.3003	11.3003	11.3003	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	0.1043	0.0962	12.3834	12.3834	12.3834	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.1489	0.1409	11.0215	11.0215	11.0215	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.1786	0.1706	7.4167	7.4167	7.4167	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.1791	0.171	8.1968	8.1968	8.1968	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.2782	0.2701	9.9756	9.9756	9.9756	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.4429	0.4348	6.8279	6.8279	6.8279	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	static	-0.4669	-0.483	3.5725	3.5725	4.5044	90.0	90.0	90.0
L1_0--AuCu	box	-0.4634	-0.4795	3.5459	3.5459	4.6806	90.0	90.0	90.0
B2--CsCl	dynamic	-0.4624	-0.4785	3.7888	3.7888	3.7888	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.2261	-0.2422	7.6315	7.6315	7.6315	90.0	90.0	90.0
B2--CsCl	dynamic	-0.2096	-0.2257	4.4722	4.4722	4.4722	90.0	90.0	90.0
L1_0--AuCu	static	-0.1772	-0.1933	4.5038	4.5038	5.4103	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.1517	-0.1677	7.7184	7.7184	7.7184	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.1259	-0.142	7.067	7.067	7.067	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0518	-0.0679	8.7561	8.7561	8.7561	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0472	-0.0632	9.7557	9.7557	9.7557	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0413	-0.0574	8.678	8.678	8.678	90.0	90.0	90.0
B2--CsCl	dynamic	-0.016	-0.032	5.316	5.316	5.316	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0096	-0.0257	6.4668	6.4668	6.4668	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.0805	0.0644	12.3365	12.3365	12.3365	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.1043	0.0882	5.3842	5.3842	7.5314	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.1172	0.1011	10.6744	10.6744	10.6744	90.0	90.0	90.0
B2--CsCl	dynamic	0.1502	0.1342	6.1789	6.1789	6.1789	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	0.1612	0.1451	6.4026	6.4026	6.4026	90.0	90.0	90.0
B1--NaCl--rock-salt	static	0.1827	0.1666	5.5474	5.5474	5.5474	90.0	90.0	90.0
B2--CsCl	static	0.1962	0.1801	3.3608	3.3608	3.3608	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	-0.0744	-0.0851	9.2934	9.2934	9.2934	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0437	-0.0544	7.9181	7.9181	7.9181	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0999	0.0891	12.3299	12.3299	12.3299	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	dynamic	-0.0484	-0.0564	7.6423	7.6423	7.6423	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0313	-0.0394	6.1162	6.1162	6.1162	90.0	90.0	90.0
A15--Cr3Si	static	-0.0094	-0.0175	11.0739	11.0739	11.0739	90.0	90.0	90.0
L1_2--AuCu3	static	0.0077	-0.0003	5.6147	5.6147	5.6147	90.0	90.0	90.0
D0_3--BiF3	static	0.0122	0.0042	9.5135	9.5135	9.5135	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0659	0.0579	12.3846	12.3846	12.3846	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0695	0.0615	10.6778	10.6778	10.6778	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.1041	0.0961	7.6149	7.6149	7.6149	90.0	90.0	90.0
A15--Cr3Si	box	0.1072	0.0991	9.8006	9.8006	9.8006	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-1214760	dynamic	-4.1909	-4.1909	4.9044	10.748	3.2205	90.0	90.0	90.0
mp-44	dynamic	-4.1846	-4.1846	2.8426	5.7141	4.8909	90.0	90.0	90.0
oqmd-686734	box	-4.1846	-4.1846	2.8406	5.7161	4.891	90.0	90.0	90.0
oqmd-1215294	box	-4.1846	-4.1846	2.8459	5.7111	4.891	90.0	90.0	90.0
mp-44	box	-4.1846	-4.1846	2.8466	5.7105	4.891	90.0	90.0	90.0
A5--beta-Sn	dynamic	-4.1558	-4.1558	5.0765	5.0765	2.9609	90.0	90.0	90.0
A2--W--bcc	static	-4.1475	-4.1475	3.5552	3.5552	3.5552	90.0	90.0	90.0
A6--In--bct	dynamic	-4.1413	-4.1413	2.7609	2.7609	5.1391	90.0	90.0	90.0
oqmd-1215116	dynamic	-4.0503	-4.0503	2.7588	2.7588	10.7398	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-4.0333	-4.0333	3.4546	3.4546	4.9126	90.0	90.0	120.0
oqmd-1214849	box	-3.9915	-3.9915	10.6112	10.6112	10.6112	90.0	90.0	90.0
A15--beta-W	dynamic	-3.9713	-3.9713	5.3955	5.3955	5.3955	90.0	90.0	90.0
mp-43	dynamic	-3.9707	-3.9707	10.3817	10.3817	5.8474	90.0	90.0	90.0
mp-1178958	box	-3.9612	-3.9612	6.6862	4.8474	5.1259	90.0	90.0	90.0
mp-93	box	-3.95	-3.95	10.3246	10.3246	5.5888	90.0	90.0	90.0
oqmd-8009	box	-3.9498	-3.9498	10.3258	10.3258	5.5855	90.0	90.0	90.0
mp-43	box	-3.9354	-3.9354	10.4166	10.4166	5.6309	90.0	90.0	90.0
oqmd-2472	box	-3.9353	-3.9353	10.4151	10.4151	5.6307	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-3.9088	-3.9088	3.4616	3.4616	9.7377	90.0	90.0	120.0
oqmd-1214938	box	-3.908	-3.908	7.5126	7.5126	7.5126	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-3.8779	-3.8779	4.7997	4.7997	4.7997	90.0	90.0	90.0
mp-1200324	box	-3.8762	-3.8762	24.3918	5.5366	4.976	90.0	90.0	90.0
A3--Mg--hcp	box	-3.8521	-3.8521	2.9295	2.9295	5.0837	90.0	90.0	120.0
mp-1197206	box	-3.847	-3.847	24.2257	5.6209	5.1927	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-3.8204	-3.8204	2.7567	2.7567	2.7567	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-3.8138	-3.8138	2.914	2.914	10.2407	90.0	90.0	120.0
A1--Cu--fcc	static	-3.7712	-3.7712	4.2149	4.2149	4.2149	90.0	90.0	90.0
A6--In--bct	dynamic	-3.5659	-3.5659	3.2694	3.2694	6.0381	90.0	90.0	90.0
A15--beta-W	static	-3.4063	-3.4063	6.3697	6.3697	6.3697	90.0	90.0	90.0
A1--Cu--fcc	box	-3.3891	-3.3891	4.4989	4.4989	4.4989	90.0	90.0	90.0
oqmd-47874	box	-2.8067	-2.8067	10.0767	10.0767	8.539	90.0	90.0	90.0
A1--Cu--fcc	static	-2.7379	-2.7379	5.5601	5.5601	5.5601	90.0	90.0	90.0
A3--Mg--hcp	box	-2.7379	-2.7379	3.9316	3.9316	6.4202	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-2.7379	-2.7379	3.9316	3.9316	12.8404	90.0	90.0	120.0
A4--C--dc	static	-2.4265	-2.4265	5.9838	5.9838	5.9838	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-2.2463	-2.2463	7.7471	7.7471	7.7471	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-2.2463	-2.2463	5.478	5.478	17.8912	90.0	90.0	120.0
A3--Mg--hcp	box	-2.2463	-2.2463	5.478	5.478	8.9456	90.0	90.0	120.0
A2--W--bcc	box	-2.158	-2.158	4.5307	4.5307	4.5307	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-2.1435	-2.1435	3.3249	3.3249	3.3249	90.0	90.0	90.0
A5--beta-Sn	box	-1.6213	-1.6213	8.0396	8.0396	3.1878	90.0	90.0	90.0
A5--beta-Sn	static	-1.4241	-1.4241	7.8561	7.8561	3.8804	90.0	90.0	90.0
A4--C--dc	dynamic	-1.2916	-1.2916	9.1319	9.1319	9.1319	90.0	90.0	90.0
A4--C--dc	static	-1.2675	-1.2675	8.5144	8.5144	8.5144	90.0	90.0	90.0
A4--C--dc	box	-1.2155	-1.2155	7.1636	7.1636	7.1636	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-1.0728	-1.0728	4.1101	4.1101	4.1101	90.0	90.0	90.0
A7--alpha-As	dynamic	-1.0348	-1.0348	6.0458	6.0458	14.8058	90.0	90.0	120.0
A15--beta-W	box	-0.8036	-0.8036	9.0585	9.0585	9.0585	90.0	90.0	90.0
A15--beta-W	static	-0.2311	-0.2311	9.8208	9.8208	9.8208	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.1155	-0.1155	6.3432	6.3432	6.3432	90.0	90.0	90.0
A4--C--dc	static	0.0328	0.0328	10.8107	10.8107	10.8107	90.0	90.0	90.0
Ah--alpha-Po--sc	static	0.0495	0.0495	4.6812	4.6812	4.6812	90.0	90.0	90.0
A2--W--bcc	dynamic	0.0537	0.0537	5.7182	5.7182	5.7182	90.0	90.0	90.0
A3--Mg--hcp	box	0.1004	0.1004	4.681	4.681	7.6441	90.0	90.0	120.0
A1--Cu--fcc	dynamic	0.1004	0.1004	6.62	6.62	6.62	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	0.1004	0.1004	4.681	4.681	15.2882	90.0	90.0	120.0
A7--alpha-As	box	0.1182	0.1182	5.9872	5.9872	21.4971	90.0	90.0	120.0
A15--beta-W	box	0.1403	0.1403	10.7981	10.7981	10.7981	90.0	90.0	90.0
A6--In--bct	box	0.1689	0.1689	4.5035	4.5035	6.8622	90.0	90.0	90.0
A5--beta-Sn	static	0.258	0.258	9.0312	9.0312	5.2489	90.0	90.0	90.0
Ah--alpha-Po--sc	static	0.2735	0.2735	5.5269	5.5269	5.5269	90.0	90.0	90.0
A5--beta-Sn	static	0.2735	0.2735	10.7028	10.7028	5.5269	90.0	90.0	90.0
A5--beta-Sn	box	0.3987	0.3987	9.7436	9.7436	8.034	90.0	90.0	90.0
A2--W--bcc	dynamic	0.5747	0.5747	5.2054	5.2054	5.2054	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	-0.4526	-0.4526	6.7158	6.7158	6.7158	90.0	90.0	90.0
C1--CaF2--fluorite	static	0.0458	0.0458	8.1513	8.1513	8.1513	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.1492	0.1492	11.1392	11.1392	11.1392	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.2737	0.2737	11.9699	11.9699	11.9699	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	-1.39	-1.39	4.3204	4.3204	4.3204	90.0	90.0	90.0
A15--Cr3Si	static	-1.31	-1.31	6.3578	6.3578	6.3578	90.0	90.0	90.0
A15--Cr3Si	static	-1.2654	-1.2654	5.4249	5.4249	5.4249	90.0	90.0	90.0
L1_2--AuCu3	static	-1.1869	-1.1869	4.7891	4.7891	4.7891	90.0	90.0	90.0
D0_3--BiF3	static	-1.1294	-1.1294	7.1995	7.1995	7.1995	90.0	90.0	90.0
D0_3--BiF3	box	-1.0596	-1.0596	6.855	6.855	6.855	90.0	90.0	90.0
D0_3--BiF3	static	-0.7619	-0.7619	8.2606	8.2606	8.2606	90.0	90.0	90.0
L1_2--AuCu3	box	-0.6527	-0.6527	5.7546	5.7546	5.7546	90.0	90.0	90.0
D0_3--BiF3	static	-0.4888	-0.4888	9.3218	9.3218	9.3218	90.0	90.0	90.0
A15--Cr3Si	box	-0.2801	-0.2801	8.9191	8.9191	8.9191	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.1171	-0.1171	7.7091	7.7091	7.7091	90.0	90.0	90.0
L1_2--AuCu3	static	0.2859	0.2859	6.6479	6.6479	6.6479	90.0	90.0	90.0
D0_3--BiF3	box	0.3401	0.3401	10.9085	10.9085	10.9085	90.0	90.0	90.0
D0_3--BiF3	box	0.3671	0.3671	12.0399	12.0399	12.0399	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)
B3--ZnS--cubic-zinc-blende	dynamic	0.0296	0.0296	12.3142	12.3142	12.3142	90.0	90.0	90.0
B2--CsCl	dynamic	0.0383	0.0383	5.5446	5.5446	5.5446	90.0	90.0	90.0
B1--NaCl--rock-salt	static	0.1661	0.1661	9.8051	9.8051	9.8051	90.0	90.0	90.0
B1--NaCl--rock-salt	static	0.1787	0.1787	10.3393	10.3393	10.3393	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.187	0.187	10.1014	10.1014	10.1014	90.0	90.0	90.0
B1--NaCl--rock-salt	box	0.1899	0.1899	7.8331	7.8331	7.8331	90.0	90.0	90.0
L1_0--AuCu	static	0.2569	0.2569	5.3668	5.3668	6.1363	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.2678	0.2678	8.634	8.634	8.634	90.0	90.0	90.0
B1--NaCl--rock-salt	static	0.3024	0.3024	5.9767	5.9767	5.9767	90.0	90.0	90.0
L1_0--AuCu	box	0.3318	0.3318	4.9612	4.9612	6.6278	90.0	90.0	90.0
L1_0--AuCu	box	0.3952	0.3952	4.642	4.642	5.975	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.4443	0.4443	3.2527	3.2527	4.0398	90.0	90.0	90.0
B2--CsCl	static	0.5472	0.5472	6.067	6.067	6.067	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	0.5683	0.5683	8.5162	8.5162	8.5162	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.6331	0.6331	6.6632	6.6632	6.6632	90.0	90.0	90.0
B2--CsCl	static	0.6422	0.6422	4.0505	4.0505	4.0505	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	0.6559	0.6559	7.835	7.835	7.835	90.0	90.0	90.0
B2--CsCl	static	0.6887	0.6887	3.7124	3.7124	3.7124	90.0	90.0	90.0
B2--CsCl	box	0.786	0.786	3.4179	3.4179	3.4179	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	0.031	0.031	12.3537	12.3537	12.3537	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.1611	0.1611	11.0555	11.0555	11.0555	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.2231	0.2231	10.0432	10.0432	10.0432	90.0	90.0	90.0
C1--CaF2--fluorite	static	0.8126	0.8126	8.5172	8.5172	8.5172	90.0	90.0	90.0
C1--CaF2--fluorite	static	1.1367	1.1367	7.4511	7.4511	7.4511	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	1.3991	1.3991	6.7877	6.7877	6.7877	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	static	-0.0094	-0.0094	11.0839	11.0839	11.0839	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0094	-0.0094	11.0838	11.0838	11.0838	90.0	90.0	90.0
D0_3--BiF3	static	0.1402	0.1402	12.3503	12.3503	12.3503	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.1576	0.1576	6.7598	6.7598	6.7598	90.0	90.0	90.0
A15--Cr3Si	static	0.2074	0.2074	8.5542	8.5542	8.5542	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.2681	0.2681	7.8101	7.8101	7.8101	90.0	90.0	90.0
L1_2--AuCu3	static	0.2831	0.2831	6.2191	6.2191	6.2191	90.0	90.0	90.0
D0_3--BiF3	box	0.2837	0.2837	9.9946	9.9946	9.9946	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.4842	0.4842	7.5252	7.5252	7.5252	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-1214763	dynamic	-0.0356	-0.0356	7.5317	14.4235	7.836	90.0	90.0	90.0
mp-979286	static	-0.0346	-0.0346	6.1896	6.1896	9.2867	90.0	90.0	120.0
mp-979286	dynamic	-0.0346	-0.0346	6.5102	6.5102	8.605	90.0	90.0	120.0
Ah--alpha-Po--sc	dynamic	-0.0346	-0.0346	4.7279	4.7279	4.7279	90.0	90.0	90.0
A4--C--dc	dynamic	-0.0279	-0.0279	10.9934	10.9934	10.9934	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.0265	-0.0265	9.0825	9.0825	5.5591	90.0	90.0	90.0
A6--In--bct	static	-0.0211	-0.0211	5.3464	5.3464	9.7981	90.0	90.0	90.0
A5--beta-Sn	static	-0.021	-0.021	10.2351	10.2351	6.1881	90.0	90.0	90.0
A6--In--bct	dynamic	-0.021	-0.021	5.3462	5.3462	10.7057	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.021	-0.021	10.1218	10.1218	6.8927	90.0	90.0	90.0
A4--C--dc	dynamic	-0.021	-0.021	12.3466	12.3466	12.3466	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.0175	-0.0175	5.3719	5.3719	5.3719	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.0175	-0.0175	10.4026	10.4026	5.3719	90.0	90.0	90.0
A6--In--bct	static	-0.0099	-0.0099	4.3715	4.3715	7.0413	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-0.0096	-0.0096	4.6632	4.6632	7.6149	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.0096	-0.0096	6.5947	6.5947	6.5947	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-0.0096	-0.0096	4.6632	4.6632	15.2299	90.0	90.0	120.0
A15--beta-W	static	-0.0095	-0.0095	11.0553	11.0553	11.0553	90.0	90.0	90.0
oqmd-1214674	dynamic	-0.006	-0.006	4.6965	4.6965	10.2818	90.0	90.0	120.0
A6--In--bct	box	-0.0055	-0.0055	4.502	4.502	6.8366	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-0.0034	-0.0034	5.8103	5.8103	5.8103	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.0003	-0.0003	8.3277	8.3277	4.6694	90.0	90.0	90.0
A2--W--bcc	dynamic	0.0018	0.0018	6.2134	6.2134	6.2134	90.0	90.0	90.0
A6--In--bct	box	0.002	0.002	6.0318	6.0318	8.9543	90.0	90.0	90.0
A2--W--bcc	static	0.0051	0.0051	6.8575	6.8575	6.8575	90.0	90.0	90.0
A15--beta-W	dynamic	0.0266	0.0266	7.7763	7.7763	7.7763	90.0	90.0	90.0
oqmd-1215921	box	0.0393	0.0393	6.4803	6.4803	6.4229	90.0	90.0	120.0
A2--W--bcc	static	0.0401	0.0401	4.894	4.894	4.894	90.0	90.0	90.0
A15--beta-W	static	0.0433	0.0433	10.0561	10.0561	10.0561	90.0	90.0	90.0
oqmd-1214852	box	0.0452	0.0452	15.3952	15.3952	15.3952	90.0	90.0	90.0
oqmd-1215297	box	0.0823	0.0823	4.074	9.3561	8.4101	90.0	90.0	90.0
A2--W--bcc	static	0.0825	0.0825	5.3647	5.3647	5.3647	90.0	90.0	90.0
oqmd-1215119	box	0.087	0.087	5.7125	14.345	6.198	90.0	90.0	90.0
mp-1187777	box	0.0971	0.0971	9.2602	14.896	4.0575	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.1074	0.1074	7.6192	7.6192	7.6192	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	0.1074	0.1074	5.3876	5.3876	17.5958	90.0	90.0	120.0
A3--Mg--hcp	box	0.1074	0.1074	5.3876	5.3876	8.7979	90.0	90.0	120.0
A15--beta-W	static	0.1156	0.1156	8.5743	8.5743	8.5743	90.0	90.0	90.0
A5--beta-Sn	box	0.1431	0.1431	7.2092	7.2092	4.2067	90.0	90.0	90.0
Ah--alpha-Po--sc	static	0.1433	0.1433	3.8413	3.8413	3.8413	90.0	90.0	90.0

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:

-20.59	152.946	152.946	0.0	0.0	-0.0
152.946	-20.59	152.946	-0.0	0.0	-0.0
152.946	152.946	-20.59	0.0	0.0	-0.0
0.0	0.0	0.0	-10.18	0.0	-0.0
0.0	0.0	0.0	-0.0	-10.18	-0.0
0.0	0.0	0.0	0.0	-0.0	-10.18

-20.587	152.946	152.946	0.0	0.0	-0.0
152.946	-20.587	152.946	0.0	-0.0	-0.0
152.946	152.946	-20.587	0.0	-0.0	-0.0
0.0	0.001	0.001	-10.18	0.0	-0.0
0.001	0.0	0.001	0.0	-10.18	-0.0
0.001	0.001	0.0	0.0	-0.0	-10.18

-20.593	152.945	152.945	0.0	-0.0	0.0
152.945	-20.593	152.945	-0.0	-0.0	0.0
152.945	152.945	-20.593	-0.0	0.0	0.0
-0.0	-0.001	-0.001	-10.18	0.0	0.0
-0.001	-0.0	-0.001	-0.0	-10.18	-0.0
-0.001	-0.001	-0.0	0.0	0.0	-10.18

117.224	58.574	58.574	-0.0	-0.0	-0.0
58.574	117.224	58.574	-0.0	-0.0	-0.0
58.574	58.574	117.224	-0.0	-0.0	-0.0
-0.0	0.0	0.0	58.65	-0.0	-0.0
0.0	-0.0	0.0	-0.0	58.65	0.0
0.0	0.0	-0.0	-0.0	0.0	58.65

117.225	58.575	58.575	-0.0	-0.0	-0.0
58.575	117.225	58.575	-0.0	-0.0	-0.0
58.575	58.575	117.225	-0.0	-0.0	-0.0
-0.0	0.0	0.001	58.65	-0.0	-0.0
0.0	-0.0	0.001	-0.0	58.65	0.0
0.0	0.001	-0.0	-0.0	0.0	58.65

117.223	58.574	58.574	0.0	0.0	0.0
58.574	117.223	58.574	0.0	0.0	0.0
58.574	58.574	117.223	0.0	0.0	0.0
0.0	-0.0	-0.001	58.65	0.0	0.0
-0.0	0.0	-0.001	0.0	58.65	-0.0
-0.0	-0.001	0.0	0.0	-0.0	58.65

47.713	23.829	23.829	0.0	0.0	0.0
23.829	47.713	23.829	0.0	0.0	0.0
23.829	23.829	47.713	0.0	0.0	0.0
0.0	0.0	0.0	23.885	0.0	0.0
0.0	0.0	0.0	0.0	23.885	0.0
0.0	0.0	-0.0	0.0	0.0	23.885

47.714	23.829	23.829	0.0	0.0	0.0
23.829	47.714	23.829	0.0	0.0	0.0
23.829	23.829	47.714	0.0	0.0	0.0
-0.0	0.0	0.0	23.885	0.0	0.0
0.0	-0.0	0.0	-0.0	23.885	0.0
0.0	0.0	-0.0	0.0	0.0	23.885

47.713	23.828	23.828	-0.0	0.0	0.0
23.828	47.713	23.828	-0.0	-0.0	-0.0
23.828	23.828	47.713	-0.0	-0.0	-0.0
0.0	-0.0	-0.0	23.885	-0.0	-0.0
-0.0	0.0	-0.0	0.0	23.885	-0.0
-0.0	-0.0	0.0	-0.0	-0.0	23.885

323.476	188.949	188.949	-0.0	-0.0	0.0
188.949	323.476	188.949	-0.0	-0.0	-0.0
188.949	188.949	323.476	0.0	0.0	0.0
-0.0	0.0	0.0	22.031	-0.0	-0.0
0.0	-0.0	0.0	0.0	22.031	0.0
0.0	0.0	-0.0	0.0	-0.0	22.031

322.479	189.448	189.448	-0.0	0.0	-0.0
189.448	322.479	189.448	-0.0	0.0	-0.0
189.448	189.448	322.479	-0.0	0.0	0.0
0.0	-0.0	-0.0	22.031	0.0	-0.0
-0.0	-0.0	-0.0	0.0	22.031	0.0
-0.0	-0.0	0.0	-0.0	0.0	22.031

322.48	189.448	189.448	0.0	-0.0	0.0
189.448	322.48	189.448	0.0	0.0	0.0
189.448	189.448	322.48	0.0	-0.0	0.0
-0.0	0.0	0.0	22.031	-0.0	0.0
0.0	-0.0	0.0	0.0	22.031	-0.0
0.0	0.0	-0.0	0.0	-0.0	22.031

322.479	189.447	189.447	-0.0	-0.0	-0.0
189.447	322.479	189.447	0.0	0.0	-0.0
189.447	189.447	322.479	0.0	0.0	-0.0
0.0	-0.0	-0.0	22.031	-0.0	0.0
-0.0	0.0	-0.0	-0.0	22.031	0.0
-0.0	-0.0	0.0	-0.0	0.0	22.031

322.483	189.448	189.448	0.0	-0.0	0.0
189.448	322.483	189.448	0.0	0.0	0.0
189.448	189.448	322.483	-0.0	-0.0	0.0
-0.0	0.001	0.001	22.031	-0.0	0.0
0.001	-0.0	0.001	0.0	22.031	-0.0
0.001	0.001	-0.0	0.0	-0.0	22.031

322.476	189.447	189.447	-0.0	0.0	-0.0
189.447	322.476	189.447	0.0	0.0	0.0
189.447	189.447	322.476	-0.0	-0.0	-0.0
0.0	-0.001	-0.001	22.031	0.0	0.0
-0.001	0.0	-0.001	-0.0	22.031	0.0
-0.001	-0.001	0.0	0.0	0.0	22.031

13.392	20.942	20.942	-0.0	0.0	-0.0
20.942	13.392	20.942	-0.0	0.0	0.0
20.942	20.942	13.392	0.0	-0.0	-0.0
0.0	-0.0	-0.0	4.841	0.0	0.0
-0.0	0.0	-0.0	-0.0	4.841	-0.0
-0.0	-0.0	0.0	-0.0	0.0	4.841

13.393	20.942	20.942	-0.0	-0.0	0.0
20.942	13.393	20.942	0.0	0.0	0.0
20.942	20.942	13.393	0.0	0.0	-0.0
-0.0	0.0	0.0	4.841	-0.0	0.0
0.0	-0.0	0.0	-0.0	4.841	0.0
0.0	0.0	-0.0	0.0	-0.0	4.841

33.953	9.747	9.747	0.0	-0.0	-0.0
9.747	33.953	9.747	0.0	-0.0	-0.0
9.747	9.747	33.953	0.0	-0.0	-0.0
-0.0	0.0	-0.0	0.23	-0.0	-0.0
0.0	-0.0	0.0	-0.0	0.23	-0.0
0.0	0.0	-0.0	-0.0	-0.0	0.23

33.952	9.747	9.747	0.0	-0.0	-0.0
9.747	33.952	9.747	-0.0	-0.0	-0.0
9.747	9.747	33.952	0.0	-0.0	-0.0
-0.0	0.0	0.0	0.23	-0.0	-0.0
0.0	-0.0	0.0	-0.0	0.23	-0.0
0.0	0.0	-0.0	-0.0	-0.0	0.23

568.396	230.625	230.625	-0.0	0.0	-0.0
230.625	568.396	230.625	-0.0	0.0	0.0
230.625	230.625	568.396	-0.0	0.0	0.0
-0.0	-0.0	-0.0	169.442	0.0	0.0
-0.0	-0.0	-0.0	-0.0	169.442	0.0
-0.0	-0.0	-0.0	-0.0	0.0	169.442

568.397	230.625	230.625	-0.0	0.0	0.0
230.625	568.397	230.625	0.0	0.0	0.0
230.625	230.625	568.397	-0.0	0.0	0.0
-0.0	-0.0	-0.0	169.442	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	169.442	0.0
-0.0	-0.0	-0.0	-0.0	0.0	169.442

568.395	230.625	230.625	0.0	-0.0	0.0
230.625	568.395	230.625	0.0	-0.0	0.0
230.625	230.625	568.395	0.0	-0.0	-0.0
0.0	0.0	0.0	169.442	-0.0	0.0
0.0	0.0	0.0	-0.0	169.442	-0.0
0.0	0.0	0.0	0.0	-0.0	169.442

49.607	27.193	27.193	-0.0	-0.0	0.0
27.193	49.607	27.193	-0.0	-0.0	-0.0
27.193	27.193	49.607	-0.0	-0.0	-0.0
0.0	0.0	0.0	27.608	-0.0	0.0
0.0	0.0	0.0	-0.0	27.608	0.0
0.0	0.0	0.0	0.0	-0.0	27.608

49.605	27.193	27.193	-0.0	-0.0	0.0
27.193	49.605	27.193	-0.0	-0.0	0.0
27.193	27.193	49.605	-0.0	-0.0	0.0
0.0	0.0	0.0	27.608	-0.0	-0.0
0.0	0.0	0.0	-0.0	27.608	0.0
0.0	0.0	0.0	-0.0	-0.0	27.608

49.609	27.192	27.192	0.0	0.0	0.0
27.192	49.609	27.192	0.0	0.0	-0.0
27.192	27.192	49.609	0.0	0.0	-0.0
-0.0	-0.0	-0.0	27.608	0.0	-0.0
-0.0	-0.0	-0.0	0.0	27.608	-0.0
-0.0	-0.0	-0.0	0.0	0.0	27.608

19.483	19.483	19.483	-0.0	0.0	0.0
19.483	19.483	19.483	0.0	-0.0	0.0
19.483	19.483	19.483	-0.0	-0.0	0.0
0.0	0.0	0.0	19.504	-0.0	-0.0
0.0	0.0	0.0	-0.0	19.504	-0.0
0.0	0.0	0.0	-0.0	0.0	19.504

19.482	19.482	19.482	0.0	-0.0	0.0
19.482	19.482	19.482	-0.0	0.0	0.0
19.482	19.482	19.482	0.0	0.0	0.0
-0.0	-0.0	-0.0	19.504	0.0	-0.0
-0.0	-0.0	-0.0	0.0	19.504	-0.0
-0.0	-0.0	-0.0	0.0	0.0	19.504

94.553	106.127	90.468	0.0	0.0	-0.0
226.294	-25.615	90.468	0.0	0.0	-0.0
90.468	90.468	244.575	-0.0	0.0	-0.0
-0.0	0.0	0.0	-26.136	-0.0	-0.0
-0.0	0.0	0.0	0.0	-26.136	-0.0
-0.0	0.0	0.0	0.0	0.0	-125.955

-205709856.545	-40199471.964	-86500405.974	-13147.825	29076.351	1370318.655
106.127	94.553	90.468	0.0	0.0	-0.0
90.468	90.468	244.575	0.0	0.0	-0.0
0.0	0.0	0.0	-26.136	0.0	-0.0
0.0	0.0	0.0	-0.0	-26.136	-0.0
-93218087.455	15896145.85	-20749754.787	0.0	-0.0	-94495676.275

-70453065.549	147775388.71	20749928.751	0.0	0.0	-0.0
106.127	94.553	90.468	-0.0	-0.0	0.0
90.468	90.468	244.575	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	-26.136	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	-26.136	0.0
93218101.067	-15896141.967	20749763.527	-0.0	0.0	-94495682.797

-5886917.513	1160813.519	576695.787	0.0	0.0	-0.002
7045463.838	-14777250.315	-2074827.52	0.0	0.0	0.0
90.469	90.469	244.576	0.0	0.0	-0.0
0.0	0.0	0.0	-26.136	0.0	-0.0
0.0	0.0	0.0	0.0	-26.136	-0.0
-9321779.638	1589618.663	-2074987.966	0.0	-0.0	-9449523.033