Interatomic Potentials Repository

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.

Related Models:
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File(s): superseded
U_Mo_Xe.2013.eam.alloy
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 EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 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

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EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005/diatom

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EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005/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

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EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005/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:

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

Select a composition:

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	static	-6.449	-6.4811	7.6706	2.6694	13.4589	90.0	101.1	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
A2--W--bcc	static	-0.5622	-0.5943	4.9883	4.9883	4.9883	90.0	90.0	90.0
A1--Cu--fcc	static	-0.5481	-0.5802	6.0528	6.0528	6.0528	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-0.5481	-0.5802	4.28	4.28	13.9784	90.0	90.0	120.0
A3--Mg--hcp	static	-0.5481	-0.5802	4.28	4.28	6.9892	90.0	90.0	120.0
A6--In--bct	static	-0.5478	-0.5799	4.22	4.22	6.33	90.0	90.0	90.0
A1--Cu--fcc	box	-0.5356	-0.5677	5.9519	5.9519	5.9519	90.0	90.0	90.0
A3--Mg--hcp	box	-0.5356	-0.5677	4.2086	4.2086	6.8726	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-0.5356	-0.5677	4.2086	4.2086	13.7453	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.5051	-0.5373	6.3491	6.3491	6.3491	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-0.5051	-0.5373	4.4895	4.4895	14.6625	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-0.5051	-0.5372	4.4896	4.4896	7.3315	90.0	90.0	120.0
A2--W--bcc	dynamic	-0.4786	-0.5108	5.2636	5.2636	5.2636	90.0	90.0	90.0
A5--beta-Sn	static	-0.4049	-0.4371	7.8293	7.8293	4.3061	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-0.3195	-0.3517	4.2021	4.2021	4.2021	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-0.3195	-0.3516	4.1995	4.1995	4.1995	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.2529	-0.2851	4.487	4.487	4.487	90.0	90.0	90.0
A7--alpha-As	box	-0.2275	-0.2597	6.4543	6.4543	16.1901	90.0	90.0	120.0
A7--alpha-As	static	-0.2267	-0.2588	5.9163	5.9163	16.4295	90.0	90.0	120.0
A7--alpha-As	static	-0.2169	-0.2491	6.2748	6.2748	17.4253	90.0	90.0	120.0
A7--alpha-As	box	-0.1929	-0.225	5.8976	5.8976	22.4584	90.0	90.0	120.0
A6--In--bct	box	-0.1896	-0.2218	6.6213	6.6213	5.4063	90.0	90.0	90.0
A4--C--dc	static	-0.1786	-0.2108	10.0228	10.0228	10.0228	90.0	90.0	90.0
A4--C--dc	dynamic	-0.1684	-0.2005	10.3683	10.3683	10.3683	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	dynamic	-4.6725	-4.694	7.0414	7.0414	2.5896	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	-0.2067	-0.2281	10.1152	10.1152	10.1152	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.1656	-0.187	10.3752	10.3752	10.3752	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.1457	-0.1672	12.7941	12.7941	12.7941	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.1211	-0.1425	10.808	10.808	10.808	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.1207	-0.1421	10.7717	10.7717	10.7717	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-427941	static	-4.2667	-4.2796	6.5274	6.5274	19.388	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-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	-0.8508	-0.8669	9.2838	9.2838	9.2838	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	static	-0.2046	-0.2207	10.2537	10.2537	10.2537	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.2032	-0.2193	10.3284	10.3284	10.3284	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.143	-0.159	12.7479	12.7479	12.7479	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	-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	static	-0.2133	-0.2348	10.069	10.069	10.069	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	box	-0.1598	-0.1813	10.7408	10.7408	10.7408	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
D0_3--BiF3	static	-0.3586	-0.3827	10.1614	10.1614	10.1614	90.0	90.0	90.0
D0_3--BiF3	box	-0.3275	-0.3516	10.4147	10.4147	10.4147	90.0	90.0	90.0
D0_3--BiF3	static	-0.2828	-0.3069	10.7618	10.7618	10.7618	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.2787	-0.3028	10.6503	10.6503	10.6503	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.2787	-0.3028	10.6504	10.6504	10.6504	90.0	90.0	90.0
L1_2--AuCu3	static	-0.2658	-0.2899	7.3256	7.3256	7.3256	90.0	90.0	90.0
L1_2--AuCu3	box	-0.2643	-0.2884	7.253	7.253	7.253	90.0	90.0	90.0
L1_2--AuCu3	static	-0.2563	-0.2805	7.7216	7.7216	7.7216	90.0	90.0	90.0
L1_2--AuCu3	box	-0.2561	-0.2803	7.7323	7.7323	7.7323	90.0	90.0	90.0
D0_3--BiF3	static	-0.2449	-0.269	11.1775	11.1775	11.1775	90.0	90.0	90.0
A15--Cr3Si	static	-0.2388	-0.2629	9.8	9.8	9.8	90.0	90.0	90.0
A15--Cr3Si	box	-0.2313	-0.2555	9.6732	9.6732	9.6732	90.0	90.0	90.0
D0_3--BiF3	static	-0.1725	-0.1967	12.6175	12.6175	12.6175	90.0	90.0	90.0
D0_3--BiF3	static	-0.1707	-0.1948	12.3784	12.3784	12.3784	90.0	90.0	90.0
A15--Cr3Si	static	-0.0418	-0.0659	10.84	10.84	10.84	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0388	-0.0629	10.896	10.896	10.896	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	dynamic	-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
D0_3--BiF3	static	-0.375	-0.3991	10.0228	10.0228	10.0228	90.0	90.0	90.0
D0_3--BiF3	box	-0.3703	-0.3944	10.1782	10.1782	10.1782	90.0	90.0	90.0
L1_2--AuCu3	static	-0.3579	-0.3821	6.0811	6.0811	6.0811	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.3528	-0.3769	6.2288	6.2288	6.2288	90.0	90.0	90.0
A15--Cr3Si	static	-0.3476	-0.3717	8.2	8.2	8.2	90.0	90.0	90.0
A15--Cr3Si	box	-0.3433	-0.3675	8.3466	8.3466	8.3466	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
mp-1178856	dynamic	-5.2847	-5.3008	5.5824	2.7109	9.3182	90.0	90.7	90.0
oqmd-1221212	box	-5.2755	-5.2916	4.8114	3.1528	4.8407	90.0	90.0	90.0
mp-1079710	dynamic	-5.2604	-5.2765	5.5543	2.6996	11.1078	90.0	119.8	90.0
L1_0--AuCu	static	-5.2495	-5.2655	3.1483	3.1483	3.8214	90.0	90.0	90.0
oqmd-1230377	dynamic	-5.2097	-5.2258	2.9554	2.9554	5.0295	90.0	90.0	120.0
oqmd-328509	dynamic	-5.2023	-5.2184	2.9897	2.9897	14.6854	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-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
L1_0--AuCu	box	-3.5061	-3.5221	2.5131	2.5131	9.7969	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
B1--NaCl--rock-salt	static	-1.2171	-1.2332	8.0	8.0	8.0	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
L1_0--AuCu	static	-0.2382	-0.2543	5.7485	5.7485	7.5283	90.0	90.0	90.0
B2--CsCl	static	-0.2186	-0.2347	6.397	6.397	6.397	90.0	90.0	90.0
B2--CsCl	box	-0.1719	-0.1879	6.1856	6.1856	6.1856	90.0	90.0	90.0
L1_0--AuCu	box	-0.169	-0.1851	5.3255	5.3255	7.5182	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.1639	-0.18	11.08	11.08	11.08	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.1093	-0.1254	12.7941	12.7941	12.7941	90.0	90.0	90.0
B2--CsCl	static	-0.0855	-0.1015	5.404	5.404	5.404	90.0	90.0	90.0
B2--CsCl	box	-0.0797	-0.0958	5.3795	5.3795	5.3795	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.0735	-0.0896	4.6439	4.6439	6.6068	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.0535	-0.0695	9.36	9.36	9.36	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.053	-0.069	9.318	9.318	9.318	90.0	90.0	90.0
L1_0--AuCu	static	-0.0374	-0.0535	4.8354	4.8354	6.3325	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0357	-0.0518	10.808	10.808	10.808	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0353	-0.0513	10.757	10.757	10.757	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.0136	-0.0296	6.4425	6.4425	8.1278	90.0	90.0	90.0
B2--CsCl	dynamic	-0.0136	-0.0296	7.0492	7.0492	7.0492	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-17717	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	-0.1457	-0.1564	12.7941	12.7941	12.7941	90.0	90.0	90.0
C1--CaF2--fluorite	static	0.0052	-0.0055	10.8542	10.8542	10.8542	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.0226	0.0118	10.7115	10.7115	10.7115	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	static	-0.1552	-0.1633	12.5631	12.5631	12.5631	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.1333	0.1252	10.1152	10.1152	10.1152	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.1645	0.1565	10.4994	10.4994	10.4994	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	static	-0.1524	-0.1604	7.9762	7.9762	7.9762	90.0	90.0	90.0
A15--Cr3Si	static	-0.1188	-0.1269	10.033	10.033	10.033	90.0	90.0	90.0
A15--Cr3Si	box	-0.1184	-0.1264	10.0485	10.0485	10.0485	90.0	90.0	90.0
A15--Cr3Si	box	-0.103	-0.1111	9.8339	9.8339	9.8339	90.0	90.0	90.0
D0_3--BiF3	static	-0.1016	-0.1096	13.025	13.025	13.025	90.0	90.0	90.0
L1_2--AuCu3	box	-0.0468	-0.0548	7.613	7.613	7.613	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0461	-0.0542	8.5569	8.5569	8.5569	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0122	-0.0203	12.0676	12.0676	12.0676	90.0	90.0	90.0
A15--Cr3Si	static	-0.0028	-0.0109	11.48	11.48	11.48	90.0	90.0	90.0
A15--Cr3Si	static	0.0041	-0.0039	10.88	10.88	10.88	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	box	0.0239	0.0158	11.4411	11.4411	11.4411	90.0	90.0	90.0
D0_3--BiF3	static	0.0239	0.0159	11.4546	11.4546	11.4546	90.0	90.0	90.0
D0_3--BiF3	static	0.0562	0.0482	10.9004	10.9004	10.9004	90.0	90.0	90.0
D0_3--BiF3	box	0.0619	0.0538	10.7981	10.7981	10.7981	90.0	90.0	90.0
A15--Cr3Si	static	0.0839	0.0759	8.36	8.36	8.36	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-0.0972	-0.1052	12.3784	12.3784	12.3784	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0969	-0.1049	12.4262	12.4262	12.4262	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0473	-0.0553	11.1313	11.1313	11.1313	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0158	-0.0238	13.8102	13.8102	13.8102	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	-0.008	14.7659	14.7659	14.7659	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0604	0.0524	10.5052	10.5052	10.5052	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.0886	0.0805	10.069	10.069	10.069	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0988	0.0907	9.9108	9.9108	9.9108	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.1296	0.1216	8.0367	8.0367	8.0367	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	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	static	-0.2255	-0.2416	7.6076	7.6076	7.6076	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.2221	-0.2382	7.6306	7.6306	7.6306	90.0	90.0	90.0
B1--NaCl--rock-salt	box	-0.2217	-0.2378	7.6333	7.6333	7.6333	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
B2--CsCl	static	-0.1965	-0.2125	4.8036	4.8036	4.8036	90.0	90.0	90.0
L1_0--AuCu	static	-0.1904	-0.2065	4.6279	4.6279	6.0607	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.1898	-0.2059	4.5357	4.5357	5.4397	90.0	90.0	90.0
L1_0--AuCu	box	-0.1533	-0.1694	4.2077	4.2077	5.3622	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
B1--NaCl--rock-salt	static	-0.0903	-0.1064	9.0	9.0	9.0	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0867	-0.1028	8.6711	8.6711	8.6711	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0602	-0.0763	10.3923	10.3923	10.3923	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.054	-0.0701	9.7584	9.7584	9.7584	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
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	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	-0.0725	-0.0832	9.077	9.077	9.077	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0535	-0.0642	9.5609	9.5609	9.5609	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0528	-0.0635	10.6694	10.6694	10.6694	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0508	-0.0616	9.7451	9.7451	9.7451	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0507	-0.0614	9.7507	9.7507	9.7507	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0507	-0.0614	9.7523	9.7523	9.7523	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0495	-0.0602	12.3351	12.3351	12.3351	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0495	-0.0602	12.3513	12.3513	12.3513	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

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	-0.0703	-0.0783	6.6185	6.6185	6.6185	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0702	-0.0783	6.5891	6.5891	6.5891	90.0	90.0	90.0
L1_2--AuCu3	box	-0.0702	-0.0782	6.5859	6.5859	6.5859	90.0	90.0	90.0
D0_3--BiF3	static	-0.0553	-0.0633	10.7156	10.7156	10.7156	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0552	-0.0633	10.7059	10.7059	10.7059	90.0	90.0	90.0
D0_3--BiF3	static	-0.0473	-0.0553	9.9304	9.9304	9.9304	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0466	-0.0546	6.1092	6.1092	6.1092	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0442	-0.0523	9.7236	9.7236	9.7236	90.0	90.0	90.0
A15--Cr3Si	static	-0.0426	-0.0507	7.76	7.76	7.76	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0396	-0.0476	7.6749	7.6749	7.6749	90.0	90.0	90.0
A15--Cr3Si	static	-0.0319	-0.04	10.04	10.04	10.04	90.0	90.0	90.0
A15--Cr3Si	static	-0.0301	-0.0381	8.72	8.72	8.72	90.0	90.0	90.0
A15--Cr3Si	box	-0.0299	-0.0379	10.1356	10.1356	10.1356	90.0	90.0	90.0
A15--Cr3Si	static	-0.024	-0.032	10.48	10.48	10.48	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0181	-0.0262	7.5236	7.5236	7.5236	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0181	-0.0261	7.5389	7.5389	7.5389	90.0	90.0	90.0
A15--Cr3Si	box	-0.0135	-0.0216	9.1881	9.1881	9.1881	90.0	90.0	90.0
D0_3--BiF3	static	-0.0122	-0.0202	12.286	12.286	12.286	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.012	-0.0201	12.34	12.34	12.34	90.0	90.0	90.0
D0_3--BiF3	box	-0.012	-0.0201	12.3447	12.3447	12.3447	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0064	-0.0144	9.361	9.361	9.361	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0112	0.0032	11.0755	11.0755	11.0755	90.0	90.0	90.0
L1_2--AuCu3	static	0.0112	0.0032	5.5624	5.5624	5.5624	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
oqmd-675537	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-675537	box	-4.1846	-4.1846	2.8459	5.7111	4.891	90.0	90.0	90.0
mp-44	box	-4.1842	-4.1842	2.8517	5.7078	4.8919	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
A7--alpha-As	static	-4.133	-4.133	5.0481	5.0481	5.7666	90.0	90.0	120.0
mp-1076920	dynamic	-4.1285	-4.1285	2.9307	2.9307	2.5159	90.0	90.0	120.0
mp-1077335	static	-4.0812	-4.0812	7.8867	7.417	5.8528	90.0	130.3	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	static	-4.0041	-4.0041	10.6712	10.6712	10.6712	90.0	90.0	90.0
oqmd-1214849	box	-3.9915	-3.9915	10.6112	10.6112	10.6112	90.0	90.0	90.0
mp-1178958	box	-3.9799	-3.9799	6.4789	5.0392	5.0975	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
oqmd-8009	box	-3.9498	-3.9498	10.3258	10.3258	5.5855	90.0	90.0	90.0
mp-93	box	-3.9484	-3.9484	10.3132	10.3132	5.5827	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
mp-43	box	-3.9345	-3.9345	10.411	10.411	5.6242	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-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
A6--In--bct	box	-2.9345	-2.9345	2.7185	2.7185	8.0764	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
A3'--alpha-La--double-hcp	dynamic	-2.7379	-2.7379	3.9316	3.9316	12.8404	90.0	90.0	120.0
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
A4--C--dc	static	-2.4265	-2.4265	5.9838	5.9838	5.9838	90.0	90.0	90.0
A2--W--bcc	box	-2.158	-2.158	4.5307	4.5307	4.5307	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-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
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	static	-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
A3'--alpha-La--double-hcp	dynamic	-0.0972	-0.0972	6.0339	6.0339	19.7066	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-0.0972	-0.0972	6.0339	6.0339	9.8533	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.0972	-0.0972	8.5332	8.5332	8.5332	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.065	-0.065	6.9673	6.9673	6.9673	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.0489	-0.0489	11.6845	11.6845	6.0338	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.0489	-0.0489	6.0338	6.0338	6.0338	90.0	90.0	90.0
A4--C--dc	dynamic	-0.0326	-0.0326	13.9345	13.9345	13.9345	90.0	90.0	90.0
A7--alpha-As	dynamic	-0.0245	-0.0245	8.5118	8.5118	26.0439	90.0	90.0	120.0
A3--Mg--hcp	static	-0.0225	-0.0225	5.74	5.74	9.3734	90.0	90.0	120.0
A1--Cu--fcc	static	-0.0225	-0.0225	8.1176	8.1176	8.1176	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-0.0225	-0.0225	5.74	5.74	18.7468	90.0	90.0	120.0
A2--W--bcc	static	-0.015	-0.015	6.628	6.628	6.628	90.0	90.0	90.0
A15--beta-W	dynamic	-0.0122	-0.0122	12.0676	12.0676	12.0676	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-0.0112	-0.0112	5.74	5.74	5.74	90.0	90.0	90.0
A6--In--bct	static	-0.0079	-0.0079	5.62	5.62	8.43	90.0	90.0	90.0
A4--C--dc	static	-0.0075	-0.0075	13.256	13.256	13.256	90.0	90.0	90.0
A7--alpha-As	static	-0.0056	-0.0056	8.5756	8.5756	23.8145	90.0	90.0	120.0
A5--beta-Sn	static	-0.0049	-0.0049	11.1462	11.1462	6.1304	90.0	90.0	90.0
A15--beta-W	static	-0.0028	-0.0028	11.48	11.48	11.48	90.0	90.0	90.0
A15--beta-W	static	0.0032	0.0032	10.84	10.84	10.84	90.0	90.0	90.0
A15--beta-W	box	0.0051	0.0051	10.7941	10.7941	10.7941	90.0	90.0	90.0
A15--beta-W	box	0.008	0.008	11.0535	11.0535	11.0535	90.0	90.0	90.0
A15--beta-W	static	0.0232	0.0232	10.28	10.28	10.28	90.0	90.0	90.0
A4--C--dc	dynamic	0.0328	0.0328	10.8107	10.8107	10.8107	90.0	90.0	90.0
A7--alpha-As	box	0.0459	0.0459	5.9873	5.9873	21.4955	90.0	90.0	120.0
Ah--alpha-Po--sc	dynamic	0.0495	0.0495	4.6812	4.6812	4.6812	90.0	90.0	90.0
A4--C--dc	box	0.0568	0.0568	12.4581	12.4581	12.4581	90.0	90.0	90.0
A5--beta-Sn	box	0.0568	0.0568	10.1376	10.1376	7.3842	90.0	90.0	90.0
A7--alpha-As	static	0.0686	0.0686	6.8426	6.8426	19.0018	90.0	90.0	120.0
Ah--alpha-Po--sc	box	0.0852	0.0852	5.3945	5.3945	5.3945	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	0.1004	0.1004	4.681	4.681	15.2882	90.0	90.0	120.0
A3--Mg--hcp	dynamic	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
A5--beta-Sn	static	0.1328	0.1328	8.6778	8.6778	4.7728	90.0	90.0	90.0
A5--beta-Sn	dynamic	0.1644	0.1644	9.2514	9.2514	4.7699	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
A3'--alpha-La--double-hcp	box	0.1703	0.1703	5.3945	5.3945	17.6184	90.0	90.0	120.0
A2--W--bcc	static	0.1919	0.1919	5.7966	5.7966	5.7966	90.0	90.0	90.0
A2--W--bcc	box	0.1999	0.1999	5.7032	5.7032	5.7032	90.0	90.0	90.0
A15--beta-W	static	0.2407	0.2407	8.36	8.36	8.36	90.0	90.0	90.0
A2--W--bcc	box	0.2896	0.2896	5.4089	5.4089	5.4089	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	-0.4526	-0.4526	6.7158	6.7158	6.7158	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0805	-0.0805	12.4246	12.4246	12.4246	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0801	-0.0801	12.4491	12.4491	12.4491	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	14.8482	14.8482	14.8482	90.0	90.0	90.0
C1--CaF2--fluorite	static	0.0081	0.0081	13.7183	13.7183	13.7183	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.0458	0.0458	8.1513	8.1513	8.1513	90.0	90.0	90.0
C1--CaF2--fluorite	static	0.305	0.305	10.2076	10.2076	10.2076	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	static	-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	dynamic	-0.1171	-0.1171	7.7091	7.7091	7.7091	90.0	90.0	90.0
A15--Cr3Si	static	-0.0477	-0.0477	9.52	9.52	9.52	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0224	-0.0224	7.8065	7.8065	7.8065	90.0	90.0	90.0
A15--Cr3Si	box	-0.0184	-0.0184	9.7719	9.7719	9.7719	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0162	-0.0162	8.5905	8.5905	8.5905	90.0	90.0	90.0
D0_3--BiF3	static	-0.015	-0.015	12.7479	12.7479	12.7479	90.0	90.0	90.0
L1_2--AuCu3	box	-0.0145	-0.0145	7.6892	7.6892	7.6892	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0122	-0.0122	12.0676	12.0676	12.0676	90.0	90.0	90.0
A15--Cr3Si	static	-0.0028	-0.0028	11.48	11.48	11.48	90.0	90.0	90.0
A15--Cr3Si	static	0.0373	0.0373	10.64	10.64	10.64	90.0	90.0	90.0
A15--Cr3Si	box	0.0452	0.0452	10.5398	10.5398	10.5398	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.2859	0.2859	6.6479	6.6479	6.6479	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	-0.1208	-0.1208	6.2123	6.2123	6.2123	90.0	90.0	90.0
B2--CsCl	dynamic	-0.1201	-0.1201	6.2243	6.2243	6.2243	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.107	-0.107	6.0331	6.0331	6.5927	90.0	90.0	90.0
L1_0--AuCu	static	-0.0998	-0.0998	5.5825	5.5825	7.3109	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.0906	-0.0906	10.76	10.76	10.76	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0901	-0.0901	10.7794	10.7794	10.7794	90.0	90.0	90.0
L1_0--AuCu	box	-0.0793	-0.0793	5.3976	5.3976	7.6152	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0604	-0.0604	12.4246	12.4246	12.4246	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0601	-0.0601	12.4454	12.4454	12.4454	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.0	0.0	12.979	12.979	12.979	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.0	0.0	15.0111	15.0111	15.0111	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	0.0	7.0651	7.0651	10.5918	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	0.0	8.3173	8.3173	8.3173	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	0.006	0.006	13.7183	13.7183	13.7183	90.0	90.0	90.0
B1--NaCl--rock-salt	static	0.0091	0.0091	11.8804	11.8804	11.8804	90.0	90.0	90.0
B2--CsCl	static	0.0121	0.0121	6.8592	6.8592	6.8592	90.0	90.0	90.0
L1_0--AuCu	static	0.0127	0.0127	6.164	6.164	8.0743	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	0.1579	0.1579	10.2076	10.2076	10.2076	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.1613	0.1613	10.1033	10.1033	10.1033	90.0	90.0	90.0
B1--NaCl--rock-salt	static	0.2369	0.2369	8.84	8.84	8.84	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	0.3566	0.3566	4.4981	4.4981	6.0239	90.0	90.0	90.0
L1_0--AuCu	static	0.3575	0.3575	4.5449	4.5449	5.952	90.0	90.0	90.0
B2--CsCl	static	0.3846	0.3846	5.0228	5.0228	5.0228	90.0	90.0	90.0
B2--CsCl	box	0.4059	0.4059	4.9935	4.9935	4.9935	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
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	0.6822	0.6822	8.0829	8.0829	8.0829	90.0	90.0	90.0
B2--CsCl	box	0.6887	0.6887	3.7124	3.7124	3.7124	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	0.7407	0.7407	7.7358	7.7358	7.7358	90.0	90.0	90.0
B2--CsCl	static	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	-0.0805	-0.0805	12.4246	12.4246	12.4246	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0801	-0.0801	12.4491	12.4491	12.4491	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	14.8482	14.8482	14.8482	90.0	90.0	90.0
C1--CaF2--fluorite	static	0.0081	0.0081	13.7183	13.7183	13.7183	90.0	90.0	90.0
C1--CaF2--fluorite	static	0.2181	0.2181	9.9766	9.9766	9.9766	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.2298	0.2298	10.1037	10.1037	10.1037	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	dynamic	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)
L1_2--AuCu3	static	-0.0528	-0.0528	7.6085	7.6085	7.6085	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0523	-0.0523	7.6201	7.6201	7.6201	90.0	90.0	90.0
A15--Cr3Si	static	-0.0401	-0.0401	9.68	9.68	9.68	90.0	90.0	90.0
A15--Cr3Si	box	-0.0376	-0.0376	9.5841	9.5841	9.5841	90.0	90.0	90.0
D0_3--BiF3	static	-0.0352	-0.0352	12.4246	12.4246	12.4246	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0349	-0.0349	12.4435	12.4435	12.4435	90.0	90.0	90.0
A15--Cr3Si	static	0.0095	0.0095	10.88	10.88	10.88	90.0	90.0	90.0
L1_2--AuCu3	box	0.0562	0.0562	8.3587	8.3587	8.3587	90.0	90.0	90.0
D0_3--BiF3	static	0.0698	0.0698	10.9466	10.9466	10.9466	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.072	0.072	11.0096	11.0096	11.0096	90.0	90.0	90.0
L1_2--AuCu3	static	0.1204	0.1204	6.8448	6.8448	6.8448	90.0	90.0	90.0
L1_2--AuCu3	static	0.2552	0.2552	6.1943	6.1943	6.1943	90.0	90.0	90.0
A15--Cr3Si	static	0.2555	0.2555	7.76	7.76	7.76	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.2627	0.2627	6.229	6.229	6.229	90.0	90.0	90.0
L1_2--AuCu3	box	0.2635	0.2635	6.2329	6.2329	6.2329	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.2723	0.2723	7.8564	7.8564	7.8564	90.0	90.0	90.0
A15--Cr3Si	box	0.3027	0.3027	8.0314	8.0314	8.0314	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)
A4--C--dc	static	0.0103	0.0103	10.8542	10.8542	10.8542	90.0	90.0	90.0
A15--beta-W	static	0.0112	0.0112	11.0673	11.0673	11.0673	90.0	90.0	90.0
A15--beta-W	dynamic	0.0113	0.0113	11.0577	11.0577	11.0577	90.0	90.0	90.0
A15--beta-W	box	0.0113	0.0113	11.0547	11.0547	11.0547	90.0	90.0	90.0
A7--alpha-As	dynamic	0.0135	0.0135	7.0752	7.0752	22.6931	90.0	90.0	120.0
A7--alpha-As	dynamic	0.0135	0.0135	7.0665	7.0665	22.693	90.0	90.0	120.0
Ah--alpha-Po--sc	static	0.0155	0.0155	4.7	4.7	4.7	90.0	90.0	90.0
A4--C--dc	dynamic	0.0175	0.0175	11.1676	11.1676	11.1676	90.0	90.0	90.0
A4--C--dc	dynamic	0.018	0.018	11.1798	11.1798	11.1798	90.0	90.0	90.0
A7--alpha-As	static	0.0189	0.0189	8.0378	8.0378	22.3209	90.0	90.0	120.0
A7--alpha-As	static	0.0245	0.0245	7.4809	7.4809	20.8408	90.0	90.0	120.0
oqmd-1214763	static	0.0248	0.0248	7.6303	14.2872	7.4842	90.0	90.0	90.0
A4--C--dc	static	0.0252	0.0252	12.4246	12.4246	12.4246	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	0.0269	0.0269	4.841	4.841	4.841	90.0	90.0	90.0
A1--Cu--fcc	static	0.0309	0.0309	6.6468	6.6468	6.6468	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	0.0309	0.0309	4.7	4.7	15.3501	90.0	90.0	120.0
A3--Mg--hcp	static	0.0309	0.0309	4.7	4.7	7.6751	90.0	90.0	120.0
A7--alpha-As	static	0.0358	0.0358	6.5438	6.5438	18.1721	90.0	90.0	120.0
A6--In--bct	static	0.0366	0.0366	4.6	4.6	6.9	90.0	90.0	90.0
Ah--alpha-Po--sc	static	0.0378	0.0378	5.38	5.38	5.38	90.0	90.0	90.0
A5--beta-Sn	static	0.0423	0.0423	9.5263	9.5263	5.2395	90.0	90.0	90.0
A5--beta-Sn	static	0.0425	0.0425	10.3363	10.3363	5.685	90.0	90.0	90.0
mp-979286	static	0.0445	0.0445	6.0017	6.0017	9.4191	90.0	90.0	120.0
A6--In--bct	box	0.0454	0.0454	4.841	4.841	9.9562	90.0	90.0	90.0
mp-1187777	static	0.0471	0.0471	7.9556	17.1161	4.6717	90.0	90.0	90.0
mp-1187769	box	0.0475	0.0475	4.841	4.841	48.2061	90.0	90.0	120.0
mp-979286	box	0.0475	0.0475	6.0415	6.0415	10.0708	90.0	90.0	120.0
A5--beta-Sn	dynamic	0.0488	0.0488	9.8824	9.8824	4.9368	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0494	0.0494	4.824	4.824	7.8776	90.0	90.0	120.0
A2--W--bcc	static	0.0504	0.0504	6.2123	6.2123	6.2123	90.0	90.0	90.0
A5--beta-Sn	dynamic	0.0505	0.0505	9.0837	9.0837	4.6919	90.0	90.0	90.0
A5--beta-Sn	dynamic	0.0505	0.0505	9.084	9.084	4.691	90.0	90.0	90.0
A5--beta-Sn	dynamic	0.0505	0.0505	9.802	9.802	4.999	90.0	90.0	90.0
A6--In--bct	dynamic	0.0523	0.0523	4.82	4.82	6.88	90.0	90.0	90.0
A5--beta-Sn	box	0.0526	0.0526	9.6499	9.6499	4.8624	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0533	0.0533	4.8392	4.8392	7.9012	90.0	90.0	120.0
A1--Cu--fcc	dynamic	0.0534	0.0534	6.8435	6.8435	6.8435	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	0.0535	0.0535	4.8409	4.8409	15.7979	90.0	90.0	120.0
A3--Mg--hcp	dynamic	0.0539	0.0539	4.8411	4.8411	7.9052	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	0.0539	0.0539	4.841	4.841	15.8106	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	0.0539	0.0539	4.841	4.841	15.8106	90.0	90.0	120.0
A3--Mg--hcp	dynamic	0.0539	0.0539	4.841	4.841	7.9053	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	0.0539	0.0539	4.841	4.841	15.8107	90.0	90.0	120.0
A1--Cu--fcc	dynamic	0.0539	0.0539	6.8462	6.8462	6.8462	90.0	90.0	90.0
mp-1187769	dynamic	0.0539	0.0539	4.8412	4.8412	35.5747	90.0	90.0	120.0
A5--beta-Sn	static	0.0556	0.0556	8.4079	8.4079	4.6243	90.0	90.0	90.0
A2--W--bcc	static	0.0592	0.0592	5.404	5.404	5.404	90.0	90.0	90.0
A15--beta-W	static	0.0633	0.0633	10.08	10.08	10.08	90.0	90.0	90.0
A15--beta-W	dynamic	0.0635	0.0635	10.0533	10.0533	10.0533	90.0	90.0	90.0
A15--beta-W	box	0.0637	0.0637	10.0462	10.0462	10.0462	90.0	90.0	90.0
A6--In--bct	static	0.0645	0.0645	4.3624	4.3624	6.5448	90.0	90.0	90.0
oqmd-1215119	static	0.0656	0.0656	7.2947	16.2669	4.9478	90.0	90.0	90.0
A1--Cu--fcc	static	0.0675	0.0675	6.2035	6.2035	6.2035	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	0.0678	0.0678	4.4006	4.4006	14.128	90.0	90.0	120.0
A3--Mg--hcp	static	0.0682	0.0682	4.3734	4.3734	7.1072	90.0	90.0	120.0
oqmd-1216102	static	0.0685	0.0685	4.3892	4.3892	31.7348	90.0	90.0	120.0
A15--beta-W	static	0.0747	0.0747	8.6	8.6	8.6	90.0	90.0	90.0
A1--Cu--fcc	static	0.0756	0.0756	7.6085	7.6085	7.6085	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	0.0756	0.0756	5.38	5.38	17.571	90.0	90.0	120.0
A3--Mg--hcp	static	0.0756	0.0756	5.38	5.38	8.7855	90.0	90.0	120.0
oqmd-1214941	dynamic	0.0765	0.0765	12.1043	12.1043	12.1043	90.0	90.0	90.0
oqmd-1214852	dynamic	0.0767	0.0767	17.4235	17.4235	17.4235	90.0	90.0	90.0
A2--W--bcc	dynamic	0.0775	0.0775	5.5578	5.5578	5.5578	90.0	90.0	90.0
A15--beta-W	static	0.0781	0.0781	7.76	7.76	7.76	90.0	90.0	90.0
A15--beta-W	static	0.0804	0.0804	7.8453	7.8453	7.8453	90.0	90.0	90.0
A6--In--bct	static	0.0805	0.0805	5.26	5.26	7.89	90.0	90.0	90.0
oqmd-1214941	static	0.0858	0.0858	10.6233	10.6233	10.6233	90.0	90.0	90.0
oqmd-1214852	box	0.0886	0.0886	17.2216	17.2216	17.2216	90.0	90.0	90.0
A2--W--bcc	static	0.0918	0.0918	4.936	4.936	4.936	90.0	90.0	90.0
A2--W--bcc	static	0.0918	0.0918	4.9421	4.9421	4.9421	90.0	90.0	90.0
oqmd-1214941	box	0.0925	0.0925	12.3393	12.3393	12.3393	90.0	90.0	90.0
A2--W--bcc	static	0.0974	0.0974	5.1189	5.1189	5.1189	90.0	90.0	90.0
A15--beta-W	dynamic	0.1077	0.1077	9.2046	9.2046	9.2046	90.0	90.0	90.0
A15--beta-W	dynamic	0.1078	0.1078	9.1885	9.1885	9.1885	90.0	90.0	90.0
A15--beta-W	dynamic	0.1079	0.1079	9.1793	9.1793	9.1793	90.0	90.0	90.0
oqmd-1216010	dynamic	0.1187	0.1187	7.3502	7.3502	7.7165	90.0	90.0	120.0
A5--beta-Sn	box	0.1407	0.1407	7.7345	7.7345	4.7198	90.0	90.0	90.0
A5--beta-Sn	static	0.1538	0.1538	7.867	7.867	4.2199	90.0	90.0	90.0
oqmd-1215921	box	0.1539	0.1539	5.9664	5.9664	6.8661	90.0	90.0	120.0
Ah--alpha-Po--sc	dynamic	0.1861	0.1861	4.0634	4.0634	4.0634	90.0	90.0	90.0
Ah--alpha-Po--sc	static	0.1882	0.1882	3.9	3.9	3.9	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:

-20.590	152.946	152.946	0.000	-0.000	-0.000
152.946	-20.590	152.946	-0.000	-0.000	-0.000
152.946	152.946	-20.590	-0.000	-0.000	-0.000
0.000	0.000	0.000	-10.180	-0.000	-0.000
0.000	0.000	0.000	-0.000	-10.180	-0.000
0.000	0.000	0.000	0.000	-0.000	-10.180

-20.590	152.946	152.946	0.000	0.000	0.000
152.946	-20.590	152.946	0.000	0.000	-0.000
152.946	152.946	-20.590	0.000	0.000	0.000
-0.000	-0.000	-0.000	-10.180	0.000	-0.000
-0.000	-0.000	-0.000	-0.000	-10.180	0.000
-0.000	-0.000	-0.000	0.000	0.000	-10.180

-20.590	152.946	152.946	-0.000	0.000	0.000
152.946	-20.590	152.946	0.000	0.000	0.000
152.946	152.946	-20.590	0.000	0.000	0.000
-0.000	-0.000	-0.000	-10.180	0.000	0.000
-0.000	-0.000	-0.000	0.000	-10.180	0.000
-0.000	-0.000	-0.000	-0.000	0.000	-10.180

-20.587	152.946	152.946	-0.000	-0.000	0.000
152.946	-20.587	152.946	0.000	-0.000	-0.000
152.946	152.946	-20.587	-0.000	-0.000	-0.000
0.000	0.001	0.001	-10.180	-0.000	-0.000
0.001	0.000	0.001	-0.000	-10.180	-0.000
0.001	0.001	0.000	-0.000	-0.000	-10.180

-20.593	152.945	152.945	0.000	0.000	-0.000
152.945	-20.593	152.945	-0.000	0.000	0.000
152.945	152.945	-20.593	-0.000	-0.000	0.000
-0.000	-0.001	-0.001	-10.180	0.000	0.000
-0.001	-0.000	-0.001	-0.000	-10.180	0.000
-0.001	-0.001	-0.000	0.000	0.000	-10.180

-224.530	-60.549	-60.549	-0.000	-0.000	-0.000
-60.549	-224.530	-60.549	-0.000	-0.000	-0.000
-60.549	-60.549	-224.530	0.000	0.000	-0.000
-0.000	-0.000	-0.000	-60.549	0.000	0.000
-0.000	-0.000	-0.000	0.000	-60.549	0.000
-0.000	-0.000	-0.000	0.000	0.000	-60.549

-224.530	-60.549	-60.549	-0.000	0.000	0.000
-60.549	-224.530	-60.549	0.000	-0.000	0.000
-60.549	-60.549	-224.530	0.000	0.000	-0.000
0.000	0.000	0.000	-60.549	-0.000	-0.000
0.000	0.000	0.000	-0.000	-60.549	-0.000
0.000	0.000	0.000	-0.000	-0.000	-60.549

-224.530	-60.549	-60.549	0.000	0.000	0.000
-60.549	-224.530	-60.549	0.000	0.000	0.000
-60.549	-60.549	-224.530	0.000	0.000	0.000
0.000	-0.000	-0.000	-60.549	-0.000	0.000
-0.000	0.000	-0.000	-0.000	-60.549	0.000
-0.000	-0.000	0.000	0.000	0.000	-60.549

-224.530	-60.549	-60.549	-0.000	-0.000	0.000
-60.549	-224.530	-60.549	-0.000	-0.000	0.000
-60.549	-60.549	-224.530	0.000	0.000	-0.000
-0.000	0.000	0.000	-60.549	-0.000	0.000
0.000	-0.000	0.000	-0.000	-60.549	0.000
0.000	0.000	-0.000	0.000	0.000	-60.549

-224.530	-60.549	-60.549	0.000	0.000	0.000
-60.549	-224.530	-60.549	0.000	0.000	0.000
-60.549	-60.549	-224.530	0.000	0.000	0.000
0.000	-0.000	-0.000	-60.549	-0.000	-0.000
-0.000	0.000	-0.000	-0.000	-60.549	-0.000
-0.000	-0.000	0.000	0.000	-0.000	-60.549

-224.530	-60.548	-60.548	0.000	0.000	0.000
-60.548	-224.530	-60.548	0.000	0.000	0.000
-60.548	-60.548	-224.530	0.000	0.000	0.000
-0.000	0.000	0.000	-60.549	-0.000	0.000
0.000	-0.000	0.000	-0.000	-60.549	0.000
0.000	0.000	-0.000	-0.000	0.000	-60.549

-90.674	-30.531	-30.531	-0.000	-0.000	-0.000
-30.531	-90.674	-30.531	0.000	-0.000	-0.000
-30.531	-30.531	-90.674	0.000	-0.000	-0.000
0.000	0.000	0.000	-39.444	-0.000	0.000
0.000	0.000	0.000	0.000	-39.444	0.000
0.000	0.000	0.000	0.000	0.000	-39.444

-90.674	-30.531	-30.531	0.000	0.000	-0.000
-30.531	-90.674	-30.531	-0.000	0.000	-0.000
-30.531	-30.531	-90.674	-0.000	-0.000	0.000
-0.000	-0.000	-0.000	-39.444	-0.000	-0.000
0.000	-0.000	-0.000	-0.000	-39.444	0.000
0.000	-0.000	-0.000	-0.000	-0.000	-39.444

-90.675	-30.531	-30.531	-0.000	-0.000	0.000
-30.531	-90.675	-30.531	-0.000	-0.000	0.000
-30.531	-30.531	-90.675	-0.000	-0.000	-0.000
0.000	-0.000	-0.000	-39.444	-0.000	0.000
-0.000	0.000	-0.000	-0.000	-39.444	0.000
-0.000	-0.000	0.000	0.000	0.000	-39.444

-90.674	-30.531	-30.531	-0.000	-0.000	-0.000
-30.531	-90.674	-30.531	-0.000	-0.000	-0.000
-30.531	-30.531	-90.674	0.000	0.000	-0.000
-0.000	0.000	0.000	-39.444	-0.000	0.000
0.000	-0.000	0.000	-0.000	-39.444	0.000
0.000	0.000	-0.000	-0.000	-0.000	-39.444

-90.679	-30.532	-30.532	0.000	0.000	0.000
-30.532	-90.679	-30.532	0.000	0.000	0.000
-30.532	-30.532	-90.679	-0.000	-0.000	0.000
0.000	-0.000	-0.001	-39.444	0.000	0.000
-0.000	0.000	-0.001	0.000	-39.444	0.000
-0.000	-0.001	0.000	0.000	0.000	-39.444

-90.669	-30.530	-30.530	-0.000	-0.000	-0.000
-30.530	-90.669	-30.530	-0.000	-0.000	-0.000
-30.530	-30.530	-90.669	0.000	0.000	-0.000
-0.000	0.000	0.001	-39.444	-0.000	-0.000
0.000	-0.000	0.001	0.000	-39.444	-0.000
0.000	0.001	-0.000	-0.000	-0.000	-39.444

117.996	59.011	59.011	-0.000	-0.000	-0.000
59.011	117.996	59.011	-0.000	-0.000	-0.000
59.011	59.011	117.996	-0.000	-0.000	-0.000
0.000	0.000	0.000	58.994	-0.000	-0.000
0.000	0.000	0.000	-0.000	58.994	-0.000
0.000	0.000	0.000	-0.000	-0.000	58.994

117.996	59.011	59.011	-0.000	0.000	0.000
59.011	117.996	59.011	0.000	-0.000	0.000
59.011	59.011	117.996	0.000	0.000	-0.000
-0.000	-0.000	-0.000	58.994	0.000	0.000
-0.000	-0.000	-0.000	0.000	58.994	0.000
-0.000	-0.000	-0.000	0.000	0.000	58.994

117.996	59.011	59.011	-0.000	-0.000	-0.000
59.011	117.996	59.011	-0.000	-0.000	-0.000
59.011	59.011	117.996	-0.000	-0.000	-0.000
-0.000	0.000	0.000	58.994	-0.000	0.000
0.000	-0.000	0.000	-0.000	58.994	0.000
0.000	0.000	-0.000	-0.000	0.000	58.994

117.996	59.011	59.011	0.000	0.000	0.000
59.011	117.996	59.011	0.000	0.000	0.000
59.011	59.011	117.996	-0.000	-0.000	0.000
0.000	-0.000	-0.000	58.994	-0.000	-0.000
-0.000	0.000	-0.000	-0.000	58.994	-0.000
-0.000	-0.000	0.000	-0.000	-0.000	58.994

117.997	59.011	59.011	-0.000	-0.000	-0.000
59.011	117.997	59.011	-0.000	-0.000	-0.000
59.011	59.011	117.997	-0.000	-0.000	-0.000
-0.000	0.000	0.001	58.994	0.000	-0.000
0.000	-0.000	0.001	0.000	58.994	-0.000
0.000	0.001	-0.000	0.000	-0.000	58.994

117.995	59.010	59.010	-0.000	0.000	0.000
59.010	117.995	59.010	0.000	-0.000	0.000
59.010	59.010	117.995	0.000	0.000	-0.000
0.000	-0.000	-0.001	58.994	-0.000	-0.000
-0.000	0.000	-0.001	-0.000	58.994	-0.000
-0.000	-0.001	0.000	-0.000	-0.000	58.994

322.479	189.448	189.448	0.000	0.000	-0.000
189.448	322.479	189.448	-0.000	-0.000	-0.000
189.448	189.448	322.479	-0.000	-0.000	-0.000
0.000	0.000	0.000	22.031	0.000	-0.000
0.000	-0.000	0.000	0.000	22.031	-0.000
0.000	0.000	-0.000	0.000	-0.000	22.031

322.479	189.448	189.448	-0.000	-0.000	0.000
189.448	322.479	189.448	-0.000	-0.000	-0.000
189.448	189.448	322.479	-0.000	-0.000	0.000
-0.000	-0.000	-0.000	22.031	0.000	0.000
-0.000	0.000	-0.000	0.000	22.031	-0.000
-0.000	-0.000	0.000	0.000	-0.000	22.031

322.480	189.448	189.448	0.000	-0.000	-0.000
189.448	322.480	189.448	0.000	0.000	-0.000
189.448	189.448	322.480	-0.000	0.000	-0.000
-0.000	0.000	0.000	22.031	0.000	-0.000
0.000	-0.000	0.000	-0.000	22.031	-0.000
0.000	0.000	-0.000	0.000	-0.000	22.031

322.479	189.447	189.447	-0.000	-0.000	0.000
189.447	322.479	189.447	-0.000	0.000	0.000
189.447	189.447	322.479	-0.000	-0.000	0.000
0.000	-0.000	-0.000	22.031	-0.000	-0.000
-0.000	0.000	-0.000	-0.000	22.031	0.000
-0.000	-0.000	0.000	-0.000	0.000	22.031

Phonon and Quasi-Harmonic Approximation Predictions

Phonon band structures and crystal properties estimated from quasi-harmonic approximation (QHA) calculations are displayed for select crystals. The calculations were performed using phonopy and LAMMPS. For the phonon calculations, 3x3 supercells of the potential-specific relaxed crystals were used. The QHA calculations were based on 11 strain states ranging from -0.05 to 0.05.

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

Notes and Disclaimers:

The thermodynamic properties estimated from QHA are based on the assumption that only volumetric changes affect the phonon behaviors as the temperature changes. This tends to give good predictions at lower temperatures but ignores anharmonic effects such as phonon coupling and vacancy formation that can be important at higher temperatures.
Note that direct molecular dynamics (MD) simulations using the same potentials will disagree with the thermodynamics properties listed here for the lowest temperatures. The MD results are purely classical in nature and therefore lack a zero-point energy, whereas the phonon calculations inherently provide a zero-point energy.
The structures explored here are taken from the dynamically relaxed structures above. Despite the rigorous relaxation method used, some of these structures prove to be unstable once internal deformations are added. The phonon results may reflect this and give bad band gap predictions for these unstable crystals.
All QHA calculations performed here use the same set of strains which might not be ideal for all crystals. Be sure to check the bulk modulus and Helmholtz vs. volume plots to verify if the QHA strained states are reasonable for each crystal of interest.
QHA results may not be available for all crystal structures that have phonon results. Missing QHA results indicates an issue either with the strained states or with the QHA calculation itself.
NIST disclaimer

Version Information:

2023-03-14. Phonon and QHA plots added

Band Structures, Density of States, and QHA Verification Plots

Composition:

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a₀:

plot:

Thermodynamic Predictions

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Plot:

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EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005/phonon.Mo.G.png

Free Surface Formation Energy Predictions

Static free surface formation energies are displayed for select crystals. The values displayed here are obtained by taking a perfect periodic bulk crystal, slicing along a crystallographic plane, and using force minimization to statically relax the surfaces. The free surface formation energy is computed by comparing the energy of the defect system to the bulk system and dividing by the total surface area created by the cut.

The calculation method used is available as the iprPy surface_energy_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 calculation only performs straight cuts along crystallographic planes and static relaxations. Lower energy configurations may exist that require atomic restructuring of the surfaces.
Multiple values may be listed for a given plane followed by a number indicating different unique atomic planar cuts for the same theoretical plane.
NIST disclaimer

Version Information:

2019-11-14. Calculations for the alternate #2 plane slices are now different from the #1 plane slices.
2019-08-07. Data added.

Composition:

Prototype:

a₀:

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Surface	γ_fs (mJ/m²)
(111)	115.91
(332)	128.41
(322)	129.85
(221)	133.84
(100)	133.84
(211)	136.60
(331)	138.18
(311)	141.24
(110)	141.96
(321)	143.09
(310)	148.14
(320)	148.49
(210)	149.64

Point Defect Formation Energy Predictions

Static point defect formation energies, E_f, and elastic dipole tensors, p_ij, are displayed for select crystals. Relaxed defect configurations are obtained by taking a 12x12x12 supercell of a perfect periodic bulk crystal, inserting the point defect, and using force minimization to statically relax the atomic positions while keeping the system dimensions constant. E_f is computed by comparing the energy of the defect system to the same number of atoms in a perfect bulk crystal. p_ij is estimated as the difference in the system's global pressure with and without the defect multiplied by the system's volume.

Simple structural comparisons of the unrelaxed and relaxed defect configurations are used to help determine if the defect structure has relaxed to a different configuration. Relaxed structures that are identified as no longer consistent with the ideal defect definition are excluded from the table below. The only exception to this is if the lowest energy interstitial configuration does not coincide with a known ideal defect, its energies and pressure tensor are included under the listing "relaxed interstitial". The full list of calculation results including the transformed structures and the structural comparison values is included in the csv file available from the "Download raw data" link.

The calculation method used is available as the iprPy point_defect_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 changes in calculation methods, simulation software and implementations of the interatomic potentials.
The computed formation energy and elastic dipole tensor values are sensitive to the size of the system used. The 12x12x12 supercell size was selected as it should provide a decent approximation of the true bulk values.
The tests for identifying configuration relaxations are not guaranteed to be comprehensive or suitable for all point defect types. The table only shows the point defects that are consistent with the ideal configurations for that defect type, and the lowest energy interstitial.
The "relaxed interstitial" label indicates that the structure is not consistent with any of the known ideal interstitial configurations. No information is provided as to what that relaxed strucutre is, whether it is an unknown structure, a "near"-ideal defect, or a collapse to amorphous.
NIST disclaimer

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a₀:

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Point Defect	E_f (eV)	p₁₁ (eV)	p₂₂ (eV)	p₃₃ (eV)	p₁₂ (eV)	p₁₃ (eV)	p₂₃ (eV)
100 dumbbell	-42.857	-38.739	-38.739	-35.308	-0.000	-0.000	-0.000
111 dumbbell	-26.023	-6.507	-6.507	-6.507	-0.294	-0.294	-0.294
octahedral interstitial	-22.598	-7.025	-7.025	-7.025	-0.000	-0.000	-0.000
110 dumbbell	-16.864	-18.023	-8.845	-8.845	-0.000	-0.000	2.153
tetrahedral interstitial	-15.239	-3.217	-3.217	-3.217	0.000	-0.000	-0.000
crowdion interstitial	-10.307	-5.105	-5.105	-7.913	-0.449	-0.000	-0.000
vacancy	0.505	-0.007	-0.007	-0.007	-0.000	-0.000	-0.000
1nn divacancy	0.926	-0.013	-0.013	-0.013	-0.000	-0.000	0.001
2nn divacancy	1.010	-0.013	-0.013	-0.013	-0.000	-0.000	-0.000

Dislocation Monopole Structures

Plots of the atomic structure of dislocation cores are shown here. The dislocations were constructed using dislocation monopole configurations in which a straight dislocation is created in the center of the system using anisotropic elasticity and the elastic constants computed above. A cylindrical region centered around the dislocation is allowed to relax while the remaining atoms are held fixed. The relaxation consists of 1 million NVT steps at 10 K followed by an energy/force minimization. The final plots show the atomic configuration near the center of the monopole system, and display differential displacement arrows and Nye tensor color maps that are both taken with respect to the Burgers vector direction.

These plots show a wide range of final structures, some corresponding to expected dislocation structures and others not. While the characterizations are dislocation-type dependent, some general classification guidelines are listed here.

Planar dislocations exist on a single slip plane, which results in a grouping of large differential displacement arrows between two atomic rows. All edge dislocations and some screw dislocations may be planar dislocations.
Non-planar dislocations are screw dislocations that are positioned at the intersection of more than one slip plane. This results in the differential displacement arrows circling the position of the dislocation core. These core structures often have rotational symmetry due to the intersecting planes.
The plotted atomic positions are also useful for characterizing the final configuration. For screw dislocations, the atomic projections should match projections in the bulk crystal if the crystal has not transformed. For edge dislocations, the projections should be the bulk projections with the extra half-plane of atoms directly above the dislocation core.
Images in which the atomic positions look correct but no large differential displacement arrows are observed are likely the result of the dislocation gliding out of view during relaxation.
Phase transformations are identified by large differential displacement arrows spread out in both plot directions, often across the whole image. Additionally, the atomic position projections will likely not correspond to what is expected.
Twins typically appear as a long line of large differential displacement arrows along a single plane. Note that twins can nucleate phase transformations so the distinction between the two is not always clear.

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

Links are provided above the images allowing for users to download the final defect configuration and a corresponding defect-free configuration if they wish to further analyze the structures or use them for subsequent simulations.

Notes and Disclaimers:

While the general dislocation monopole method is universal to all dislocations, these calculations rely on dislocation-type specific atomic configuration sizes and differential displacement/Nye tensor settings. For the system size, the specific super cell multipliers vary based on the crystal and crystal vector orientations, but the sizes are always selected to minimize the length along the dislocation line and attempt to make the two other box dimensions similar. For the structure analysis tools, both are sensitive to the cutoff distance used to identify neighbors, and both have some method-specific parameters. Where known, the settings used here correspond to the most common ones used in literature.
For bcc dislocations, the differential displacement vectors shown here are "wrapped" in that if their magnitudes exceed b/2 then a value of b is added/subtracted to wrap the vector back around. This convention reveals the dislocation's structure and location without showing the slip history.
NIST disclaimer

Version Information:

2025-08-07. Plots first added.

Composition:

Type:

Nye tensor + differential displacement plot

Reference system: base.dump
Dislocation system: disl.dump

MD Solid Property Predictions

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

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

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

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

Notes and Disclaimers:

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

Version Information:

2025-08-07. Plots added.

Composition:

Prototype:

a₀:

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EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005/mdsolid.Mo.A1--Cu--fcc.a1fb6fbd.a

Click on plot to load interactive version

EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005//mdsolid.Mo.A1--Cu--fcc.a1fb6fbd.Cij

MD Liquid Property Predictions

Plots of radial distribution functions at different temperatures and the temperature-dependent diffusion and viscosity are shown here for elemental liquids. Melt phases are constructed by starting with a 10x10x10 fcc super cell and relaxing with 50,000 NPT steps at zero pressure and a high melting temperature (3000 K for most potentials and elements). Following the melt, liquid structures are relaxed by running NPT for 10,000 steps over which the temperature is dropped by 50 K, then 50,000 NPT at the target temperature to estimate the equilibrium volume, followed by 20,000 NVT steps at the averaged equilibrium volume and target temperature. Structures from the NVT run are sampled to compute the radial distribution function of the liquid at the corresponding temperature.

The final relaxed configurations at each temperature explored are used as the initial configurations for the diffusion and viscosity calculations. For diffusion, the system is integrated for 100 runs of 2,000 NVT steps during which both the mean squared displacement (MSD) and the velocity auto correlation function (VACF) are computed. From these simulations, three estimates of diffusion are computed: one from the MSD of the full 200,000 step run, one in which the MSD is reset for each short run and then averaged, and one from the VACF computed for each short run and averaged. For viscosity, the Green-Kubo method is used which is evaluated during a 1 million step NVT run.

The calculation methods used are available as the iprPy relax_liquid_redo, diffusion_liquid, and viscosity_green_kubo calculation methods.

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

Notes and Disclaimers:

The current liquid relaxation has some known issues, and therefore may be recalculated with an improved method later. Most notably, the unconstrained NPT relaxation may lead to one of the periodic dimensions becoming quite small which can negatively affect the simulations and property calculations. Additionally, the relaxations likely need to be longer to reduce the error associated with the measured volume and energy values.
Values are only displayed down to the last temperature currently calculated, or the last temperature at which the system is believed to remain liquid until the end of all simulations. The transformation temperature is estimated by looking at discontinuities in the measured property values and may incorrectly predict a phase to still be liquid if the discontinuities are small.
The three diffusion estimates provide a range of prediction values. For MSD, the longer the run the more likely it is that a small number of atoms will diffuse much farther than the rest, which skews the squared displacement higher.
NIST disclaimer

Version Information:

2025-08-07. Plots added. Data should be thought of as preliminary as results may be recalculated later.

Composition:

Download data

Property:

Click on plot to load interactive version

EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005/mdliquid.U.rdf

MD Thermodynamic Predictions

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

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

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

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

Notes and Disclaimers:

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

Version Information:

2025-08-07. Plots added.

Composition:

Property:

Download data

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EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005/mdthermo.Mo.U

322.483	189.448	189.448	0.000	0.000	0.000
189.448	322.483	189.448	0.000	0.000	-0.000
189.448	189.448	322.483	0.000	0.000	-0.000
-0.000	0.001	0.001	22.031	-0.000	-0.000
0.001	-0.000	0.001	0.000	22.031	-0.000
0.001	0.001	-0.000	0.000	-0.000	22.031

322.476	189.447	189.447	-0.000	0.000	0.000
189.447	322.476	189.447	-0.000	0.000	-0.000
189.447	189.447	322.476	-0.000	-0.000	0.000
0.000	-0.001	-0.001	22.031	0.000	-0.000
-0.001	0.000	-0.001	-0.000	22.031	0.000
-0.001	-0.001	0.000	-0.000	-0.000	22.031

568.396	230.625	230.625	-0.000	-0.000	0.000
230.625	568.396	230.625	-0.000	-0.000	0.000
230.625	230.625	568.396	-0.000	-0.000	0.000
-0.000	-0.000	-0.000	169.442	-0.000	-0.000
-0.000	-0.000	-0.000	-0.000	169.442	0.000
-0.000	-0.000	-0.000	-0.000	-0.000	169.442

568.397	230.625	230.625	-0.000	-0.000	0.000
230.625	568.397	230.625	-0.000	-0.000	-0.000
230.625	230.625	568.397	-0.000	-0.000	0.000
-0.000	-0.000	-0.000	169.442	-0.000	0.000
-0.000	-0.000	-0.000	-0.000	169.442	0.000
-0.000	-0.000	-0.000	-0.000	-0.000	169.442

568.395	230.625	230.625	0.000	0.000	-0.000
230.625	568.395	230.625	0.000	0.000	0.000
230.625	230.625	568.395	0.000	0.000	-0.000
0.000	0.000	0.000	169.442	0.000	-0.000
0.000	0.000	0.000	0.000	169.442	-0.000
0.000	0.000	0.000	0.000	0.000	169.442

-58.455	-11.309	-11.309	0.000	0.000	0.000
-11.309	-58.455	-11.309	0.000	-0.000	0.000
-11.309	-11.309	-58.455	0.000	-0.000	-0.000
0.000	0.000	0.000	-14.231	-0.000	0.000
0.000	0.000	0.000	-0.000	-14.231	0.000
0.000	0.000	0.000	-0.000	0.000	-14.231

-58.456	-11.308	-11.308	0.000	0.000	0.000
-11.308	-58.456	-11.308	0.000	0.000	0.000
-11.308	-11.308	-58.456	0.000	0.000	-0.000
0.000	0.000	0.000	-14.231	0.000	0.000
0.000	0.000	0.000	0.000	-14.231	0.000
0.000	0.000	0.000	0.000	0.000	-14.231

51.829	27.693	27.693	-0.000	-0.000	0.000
27.693	51.829	27.693	-0.000	-0.000	-0.000
27.693	27.693	51.829	-0.000	-0.000	0.000
0.000	0.000	0.000	27.693	-0.000	0.000
0.000	0.000	0.000	-0.000	27.693	0.000
0.000	0.000	0.000	-0.000	0.000	27.693

51.829	27.694	27.694	-0.000	-0.000	0.000
27.694	51.829	27.694	-0.000	-0.000	0.000
27.694	27.694	51.829	-0.000	-0.000	-0.000
0.000	0.000	0.000	27.693	-0.000	0.000
0.000	0.000	0.000	-0.000	27.693	0.000
0.000	0.000	0.000	-0.000	-0.000	27.693

51.827	27.694	27.694	-0.000	-0.000	0.000
27.694	51.827	27.694	-0.000	-0.000	0.000
27.694	27.694	51.827	-0.000	-0.000	-0.000
0.000	0.000	0.000	27.693	-0.000	0.000
0.000	0.000	0.000	-0.000	27.693	-0.000
0.000	0.000	0.000	-0.000	-0.000	27.693

51.831	27.693	27.693	0.000	-0.000	-0.000
27.693	51.831	27.693	-0.000	0.000	-0.000
27.693	27.693	51.831	-0.000	-0.000	-0.000
-0.000	-0.000	-0.000	27.693	0.000	-0.000
-0.000	-0.000	-0.000	0.000	27.693	-0.000
-0.000	-0.000	-0.000	0.000	0.000	27.693

-25.615	226.296	90.467	-0.000	0.000	0.000
106.126	94.555	90.466	-0.000	0.000	0.000
90.466	90.467	244.573	-0.000	-0.000	0.000
-0.000	0.000	0.000	-26.137	-0.000	0.000
-0.000	0.000	0.000	-0.000	-26.137	-0.000
-932190280.963	158953564.747	-207504714.256	-0.000	-0.000	-944958294.940

-5886965.713	1160744.829	576628.217	0.000	0.000	0.004
7045391.651	-14777345.394	-2074899.227	-0.000	-0.000	-0.000
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142.581	54.095	39.343	0.000	0.000	0.000
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86.277	94.826	81.879	0.000	0.000	0.000
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86.279	94.826	81.879	0.000	-0.000	-0.000
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