Interatomic Potentials Repository

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.

2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta

Citation: S. Starikov, P. Grigorev, S.-H. Lee, Z. Xie, and P.A.T. Olsson (2026), "Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys", Computational Materials Science 262, 114369. DOI: 10.1016/j.commatsci.2025.114369.

Abstract: This work is devoted to the development and comprehensive validation of a new interatomic potential for bcc and hcp refractory alloys based on the W-Mo-Nb-Ta-Zr-Ti system. The presented model allows the simulation of various structural transformations, as well as the behavior of crystal defects in several of the phases observed in this system. The classical form of the potential enables simulations of atomic systems comprising up to 10⁸ atoms for durations longer than a million time steps using a routine computational setting. The wide applicability of the developed model is demonstrated by the example of studying phase transformations in Ti-Nb alloys and the properties of defects in Laves phases.

Notes: The potential enables the simulation of various structural transformations and the behavior of crystal defects in pure metals and multi-component refractory alloys based on the W–Mo–Nb–Ta–Zr–Ti system.

Related Models:
2024--Starikov-S-Grigorev-P-Olsson-P-A-T--W-Mo-Nb
2024--Starikov-S-Grigorev-P-Olsson-P-A-T--W-Mo-Nb
2024--Starikov-S-Grigorev-P-Olsson-P-A-T--W-Mo-Nb
2024--Starikov-S-Grigorev-P-Olsson-P-A-T--W-Mo-Nb
2024--Starikov-S-Grigorev-P-Olsson-P-A-T--W-Mo-Nb
2024--Starikov-S-Grigorev-P-Olsson-P-A-T--W-Mo-Nb
LAMMPS pair_style adp (2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1)

See Computed Properties
Notes: This file was provided by Sergei Starikov on Nov 6, 2025.
File(s):
W_Mo_Nb_Zr_Ti_Ta.adp.alloy

Implementation Information

This page displays computed properties for the 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 implementation of the 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta potential. Computed values for other implementations can be seen by clicking on the links below:

2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1

Diatom Energy vs. Interatomic Spacing

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Download data

Click on plot to load interactive version

2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1/diatom_short

Cohesive Energy vs. Interatomic Spacing

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Select a composition:

Download data

Click on plot to load interactive version

2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1/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	-6.8015	-6.8015	3.1538	3.1538	3.1538	90.0	90.0	90.0
A15--beta-W	dynamic	-6.6507	-6.6507	5.0224	5.0224	5.0224	90.0	90.0	90.0
oqmd-1214811	dynamic	-6.6278	-6.6278	9.7961	9.7961	9.7961	90.0	90.0	90.0
oqmd-1214811	box	-6.5855	-6.5855	9.7466	9.7466	9.7466	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-6.5404	-6.5404	2.933	2.933	4.4919	90.0	90.0	120.0
oqmd-1214900	dynamic	-6.5317	-6.5317	6.8724	6.8724	6.8724	90.0	90.0	90.0
oqmd-1215256	dynamic	-6.5313	-6.5313	2.6739	5.1195	4.5843	90.0	90.0	90.0
oqmd-1214900	box	-6.5108	-6.5108	6.8622	6.8622	6.8622	90.0	90.0	90.0
oqmd-1216061	dynamic	-6.5018	-6.5018	2.9137	2.9137	20.4627	90.0	90.0	120.0
mp-1181019	box	-6.4977	-6.4977	5.1137	5.0053	10.2729	90.0	103.3	90.0
A6--In--bct	dynamic	-6.4917	-6.4917	2.6539	2.6539	4.4374	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-6.4717	-6.4717	2.9168	2.9168	9.0098	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-6.4181	-6.4181	4.07	4.07	4.07	90.0	90.0	90.0
A6--In--bct	box	-6.4099	-6.4099	2.8988	2.8988	3.9448	90.0	90.0	90.0
mp-1180307	box	-6.3953	-6.3953	9.7584	3.0138	9.7272	90.0	111.1	90.0
mp-1190217	dynamic	-6.3416	-6.3416	7.6542	2.6779	13.5884	90.0	100.0	90.0
mp-1190217	box	-6.3326	-6.3326	7.6817	2.6755	13.6483	90.0	101.1	90.0
oqmd-1215078	box	-6.2229	-6.2229	4.4305	9.5913	3.0556	90.0	90.0	90.0
oqmd-1215256	box	-6.0959	-6.0959	3.3076	8.1824	2.6519	90.0	90.0	90.0
A5--beta-Sn	dynamic	-5.8941	-5.8941	5.0153	5.0153	2.6808	90.0	90.0	90.0
oqmd-1214722	box	-5.7566	-5.7566	4.4066	7.7201	4.4066	90.0	90.0	90.0
oqmd-1215969	static	-5.5558	-5.5558	4.3763	4.3763	4.5813	90.0	90.0	120.0
Ah--alpha-Po--sc	static	-5.3894	-5.3894	2.6188	2.6188	2.6188	90.0	90.0	90.0
A7--alpha-As	box	-5.1508	-5.1508	3.6338	3.6338	9.5886	90.0	90.0	120.0
A4--C--dc	static	-4.9357	-4.9357	5.5221	5.5221	5.5221	90.0	90.0	90.0
A6--In--bct	box	-4.0599	-4.0599	2.3778	2.3778	9.0231	90.0	90.0	90.0
A4--C--dc	dynamic	-2.7741	-2.7741	7.0028	7.0028	7.0028	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.9329	-0.9329	4.1002	4.1002	4.1002	90.0	90.0	90.0
A6--In--bct	dynamic	-0.8397	-0.8397	4.1031	4.1031	6.9476	90.0	90.0	90.0
A2--W--bcc	static	-0.8388	-0.8388	5.2658	5.2658	5.2658	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-0.8216	-0.8216	7.6094	7.6094	7.6094	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-0.8216	-0.8216	5.3807	5.3807	8.7866	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-0.8216	-0.8216	5.3807	5.3807	17.5732	90.0	90.0	120.0
A15--beta-W	static	-0.8101	-0.8101	9.4929	9.4929	9.4929	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.8097	-0.8097	5.8253	5.8253	5.8253	90.0	90.0	90.0
A15--beta-W	dynamic	-0.7922	-0.7922	8.9462	8.9462	8.9462	90.0	90.0	90.0
A6--In--bct	box	-0.7775	-0.7775	4.524	4.524	8.654	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-0.7664	-0.7664	5.8143	5.8143	5.8143	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-0.7664	-0.7664	4.1113	4.1113	13.4275	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-0.7664	-0.7664	4.1113	4.1113	6.7138	90.0	90.0	120.0
A6--In--bct	dynamic	-0.7514	-0.7514	5.3806	5.3806	8.7496	90.0	90.0	90.0
A15--beta-W	dynamic	-0.7174	-0.7174	8.1985	8.1985	8.1985	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-0.7163	-0.7163	5.7978	5.7978	18.9355	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-0.7163	-0.7163	5.7978	5.7978	9.4677	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.7163	-0.7163	8.1993	8.1993	8.1993	90.0	90.0	90.0
A15--beta-W	static	-0.7076	-0.7076	7.416	7.416	7.416	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-0.6899	-0.6899	4.5238	4.5238	7.3873	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-0.6899	-0.6899	4.5238	4.5238	14.7746	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.6899	-0.6899	6.3976	6.3976	6.3976	90.0	90.0	90.0
A6--In--bct	box	-0.6821	-0.6821	5.6464	5.6464	8.4077	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.5918	-0.5918	8.6398	8.6398	4.4591	90.0	90.0	90.0
A5--beta-Sn	static	-0.5897	-0.5897	8.5639	8.5639	5.2769	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.5485	-0.5485	6.213	6.213	6.213	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.4783	-0.4783	6.6946	6.6946	6.6946	90.0	90.0	90.0
A15--beta-W	static	-0.4483	-0.4483	10.3785	10.3785	10.3785	90.0	90.0	90.0
A5--beta-Sn	box	-0.4217	-0.4217	9.3881	9.3881	4.1669	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.4119	-0.4119	5.3806	5.3806	5.3806	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.4119	-0.4119	10.4187	10.4187	5.3815	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.3944	-0.3944	10.3636	10.3636	5.7978	90.0	90.0	90.0
A7--alpha-As	dynamic	-0.3769	-0.3769	6.9736	6.9736	16.9136	90.0	90.0	120.0
A7--alpha-As	static	-0.3769	-0.3769	6.9741	6.9741	16.9108	90.0	90.0	120.0
A7--alpha-As	box	-0.3769	-0.3769	6.9834	6.9834	16.861	90.0	90.0	120.0
Ah--alpha-Po--sc	dynamic	-0.3593	-0.3593	5.7977	5.7977	5.7977	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.3455	-0.3455	4.5243	4.5243	4.5243	90.0	90.0	90.0
A4--C--dc	dynamic	-0.2752	-0.2752	12.4262	12.4262	12.4262	90.0	90.0	90.0
A4--C--dc	dynamic	-0.2401	-0.2401	13.3894	13.3894	13.3894	90.0	90.0	90.0
A4--C--dc	dynamic	-0.2311	-0.2311	10.4479	10.4479	10.4479	90.0	90.0	90.0
A7--alpha-As	dynamic	-0.2061	-0.2061	8.1944	8.1944	21.0351	90.0	90.0	120.0
A7--alpha-As	dynamic	-0.1803	-0.1803	8.2026	8.2026	27.4069	90.0	90.0	120.0
A4--C--dc	dynamic	-0.1515	-0.1515	9.4688	9.4688	9.4688	90.0	90.0	90.0
A15--beta-W	dynamic	-0.0896	-0.0896	11.5957	11.5957	11.5957	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	-7.1066	-7.1066	6.3973	6.3973	6.3973	90.0	90.0	90.0
A15--Cr3Si	dynamic	-6.9546	-6.9546	5.0711	5.0711	5.0711	90.0	90.0	90.0
L1_2--AuCu3	static	-6.6157	-6.6157	4.0889	4.0889	4.0889	90.0	90.0	90.0
D0_3--BiF3	dynamic	-1.1782	-1.1782	10.5538	10.5538	10.5538	90.0	90.0	90.0
A15--Cr3Si	dynamic	-1.1664	-1.1664	8.2595	8.2595	8.2595	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.1257	-1.1257	6.4013	6.4013	6.4013	90.0	90.0	90.0
A15--Cr3Si	dynamic	-1.0349	-1.0349	8.8714	8.8714	8.8714	90.0	90.0	90.0
A15--Cr3Si	static	-0.9963	-0.9963	9.4743	9.4743	9.4743	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.9949	-0.9949	7.5966	7.5966	7.5966	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.9702	-0.9702	11.6294	11.6294	11.6294	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.8948	-0.8948	7.1558	7.1558	7.1558	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.8449	-0.8449	8.2071	8.2071	8.2071	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.6544	-0.6544	13.4093	13.4093	13.4093	90.0	90.0	90.0
A15--Cr3Si	static	-0.585	-0.585	10.5493	10.5493	10.5493	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0896	-0.0896	11.5957	11.5957	11.5957	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	-7.2269	-7.2269	6.3813	6.3813	6.3813	90.0	90.0	90.0
A15--Cr3Si	dynamic	-7.1638	-7.1638	5.0706	5.0706	5.0706	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-7.0569	-7.0569	4.0655	4.0655	4.0655	90.0	90.0	90.0
D0_3--BiF3	static	-1.1693	-1.1693	10.3138	10.3138	10.3138	90.0	90.0	90.0
A15--Cr3Si	dynamic	-1.146	-1.146	8.2117	8.2117	8.2117	90.0	90.0	90.0
A15--Cr3Si	dynamic	-1.1331	-1.1331	8.7905	8.7905	8.7905	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.1231	-1.1231	6.374	6.374	6.374	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.9473	-0.9473	7.0542	7.0542	7.0542	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.9319	-0.9319	11.5643	11.5643	11.5643	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.6079	-0.6079	8.2027	8.2027	8.2027	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.4056	-0.4056	13.3952	13.3952	13.3952	90.0	90.0	90.0
A15--Cr3Si	static	-0.34	-0.34	10.4012	10.4012	10.4012	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0896	-0.0896	11.5957	11.5957	11.5957	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	-7.323	-7.323	6.3301	6.3301	6.3301	90.0	90.0	90.0
A15--Cr3Si	dynamic	-6.9683	-6.9683	5.1271	5.1271	5.1271	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-6.9554	-6.9554	4.1127	4.1127	4.1127	90.0	90.0	90.0
A15--Cr3Si	dynamic	-1.4635	-1.4635	8.9383	8.9383	8.9383	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.3397	-1.3397	7.1439	7.1439	7.1439	90.0	90.0	90.0
D0_3--BiF3	dynamic	-1.335	-1.335	10.707	10.707	10.707	90.0	90.0	90.0
D0_3--BiF3	static	-1.2868	-1.2868	11.6571	11.6571	11.6571	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.2734	-1.2734	7.4936	7.4936	7.4936	90.0	90.0	90.0
L1_2--AuCu3	static	-1.1048	-1.1048	6.6128	6.6128	6.6128	90.0	90.0	90.0
L1_2--AuCu3	box	-0.8399	-0.8399	8.2413	8.2413	8.2413	90.0	90.0	90.0
D0_3--BiF3	static	-0.6146	-0.6146	13.4442	13.4442	13.4442	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.6051	-0.6051	10.5734	10.5734	10.5734	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0896	-0.0896	11.5957	11.5957	11.5957	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	-6.7021	-6.7021	6.4779	6.4779	6.4779	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-6.5878	-6.5878	4.1723	4.1723	4.1723	90.0	90.0	90.0
A15--Cr3Si	dynamic	-6.4752	-6.4752	5.0966	5.0966	5.0966	90.0	90.0	90.0
D0_3--BiF3	dynamic	-1.0831	-1.0831	10.1467	10.1467	10.1467	90.0	90.0	90.0
A15--Cr3Si	dynamic	-1.0364	-1.0364	8.1378	8.1378	8.1378	90.0	90.0	90.0
A15--Cr3Si	static	-0.9093	-0.9093	8.7395	8.7395	8.7395	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.7855	-0.7855	11.5812	11.5812	11.5812	90.0	90.0	90.0
A15--Cr3Si	static	-0.7513	-0.7513	9.4239	9.4239	9.4239	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.7452	-0.7452	7.2016	7.2016	7.2016	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.7409	-0.7409	7.5986	7.5986	7.5986	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.5914	-0.5914	8.1522	8.1522	8.1522	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.3996	-0.3996	13.3152	13.3152	13.3152	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0896	-0.0896	11.5957	11.5957	11.5957	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
B2--CsCl	dynamic	-7.2867	-7.2867	3.227	3.227	3.227	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-6.1711	-6.1711	5.2832	5.2832	5.2832	90.0	90.0	90.0
B4--ZnS--wurtzite	box	-5.2026	-5.2026	3.8349	3.8349	7.0568	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-5.1942	-5.1942	5.5776	5.5776	5.5776	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-3.4707	-3.4707	7.0149	7.0149	7.0149	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.9791	-2.9791	7.5941	7.5941	7.5941	90.0	90.0	90.0
L1_0--AuCu	dynamic	-1.5787	-1.5787	4.6248	4.6248	6.0003	90.0	90.0	90.0
B2--CsCl	dynamic	-1.5179	-1.5179	5.2842	5.2842	5.2842	90.0	90.0	90.0
L1_0--AuCu	dynamic	-1.1747	-1.1747	5.3607	5.3607	7.5661	90.0	90.0	90.0
L1_0--AuCu	dynamic	-1.1344	-1.1344	5.3582	5.3582	6.5213	90.0	90.0	90.0
B2--CsCl	static	-1.0917	-1.0917	5.7601	5.7601	5.7601	90.0	90.0	90.0
L1_0--AuCu	box	-1.0676	-1.0676	6.7398	6.7398	4.8968	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-1.0581	-1.0581	9.0216	9.0216	9.0216	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.9617	-0.9617	5.8982	5.8982	8.1774	90.0	90.0	90.0
B2--CsCl	dynamic	-0.8323	-0.8323	6.7328	6.7328	6.7328	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.8294	-0.8294	10.3312	10.3312	10.3312	90.0	90.0	90.0
B4--ZnS--wurtzite	dynamic	-0.8294	-0.8294	7.3052	7.3052	11.9297	90.0	90.0	120.0
B4--ZnS--wurtzite	dynamic	-0.8294	-0.8294	7.3048	7.3048	11.931	90.0	90.0	120.0
B4--ZnS--wurtzite	static	-0.8294	-0.8294	7.3047	7.3047	11.9313	90.0	90.0	120.0
B4--ZnS--wurtzite	static	-0.8294	-0.8294	7.3042	7.3042	11.9327	90.0	90.0	120.0
B4--ZnS--wurtzite	box	-0.8294	-0.8294	7.3033	7.3033	11.9358	90.0	90.0	120.0
B1--NaCl--rock-salt	dynamic	-0.8083	-0.8083	10.7652	10.7652	10.7652	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.7197	-0.7197	10.0443	10.0443	10.0443	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.7173	-0.7173	11.6432	11.6432	11.6432	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.6101	-0.6101	12.4435	12.4435	12.4435	90.0	90.0	90.0
B4--ZnS--wurtzite	static	-0.6101	-0.6101	8.7988	8.7988	14.3687	90.0	90.0	120.0
B4--ZnS--wurtzite	dynamic	-0.6101	-0.6101	8.7987	8.7987	14.369	90.0	90.0	120.0
B4--ZnS--wurtzite	dynamic	-0.6101	-0.6101	8.7981	8.7981	14.3711	90.0	90.0	120.0
B4--ZnS--wurtzite	static	-0.6101	-0.6101	8.7972	8.7972	14.374	90.0	90.0	120.0
B4--ZnS--wurtzite	box	-0.6101	-0.6101	8.7965	8.7965	14.3762	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.5519	-0.5519	13.436	13.436	13.436	90.0	90.0	90.0
B4--ZnS--wurtzite	static	-0.5519	-0.5519	9.4993	9.4993	15.5192	90.0	90.0	120.0
B4--ZnS--wurtzite	dynamic	-0.5519	-0.5519	9.4987	9.4987	15.5212	90.0	90.0	120.0
B4--ZnS--wurtzite	static	-0.5519	-0.5519	9.4983	9.4983	15.5226	90.0	90.0	120.0
B4--ZnS--wurtzite	box	-0.5519	-0.5519	9.4982	9.4982	15.5229	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.5263	-0.5263	11.6135	11.6135	11.6135	90.0	90.0	90.0
B4--ZnS--wurtzite	dynamic	-0.5263	-0.5263	8.2118	8.2118	13.4105	90.0	90.0	120.0
B4--ZnS--wurtzite	dynamic	-0.5263	-0.5263	8.2116	8.2116	13.4111	90.0	90.0	120.0
B4--ZnS--wurtzite	static	-0.5263	-0.5263	8.2108	8.2108	13.4138	90.0	90.0	120.0
B4--ZnS--wurtzite	static	-0.5263	-0.5263	8.2107	8.2107	13.4143	90.0	90.0	120.0
B4--ZnS--wurtzite	box	-0.5263	-0.5263	8.2098	8.2098	13.4172	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	dynamic	-6.0415	-6.0415	6.0705	6.0705	6.0705	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.0825	-1.0825	10.6081	10.6081	10.6081	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.8234	-0.8234	11.5898	11.5898	11.5898	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.555	-0.555	13.4657	13.4657	13.4657	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-7.4941	-7.4941	6.4347	6.4347	6.4347	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.0903	-1.0903	11.4721	11.4721	11.4721	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.5821	-0.5821	13.4327	13.4327	13.4327	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-6.614	-6.614	6.4237	6.4237	6.4237	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.7704	-0.7704	12.009	12.009	12.009	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.529	-0.529	13.4578	13.4578	13.4578	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-7.5714	-7.5714	6.4068	6.4068	6.4068	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-1.6846	-1.6846	10.7121	10.7121	10.7121	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.4601	-1.4601	11.7691	11.7691	11.7691	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.8012	-0.8012	13.5713	13.5713	13.5713	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-6.9162	-6.9162	6.532	6.532	6.532	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.5744	-0.5744	13.2995	13.2995	13.2995	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	-6.5833	-6.5833	6.1592	6.1592	6.1592	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.945	-0.945	10.4315	10.4315	10.4315	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.7936	-0.7936	11.4779	11.4779	11.4779	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.2222	-0.2222	13.4078	13.4078	13.4078	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-6.7442	-6.7442	6.421	6.421	6.421	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.2793	-0.2793	13.4223	13.4223	13.4223	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-7.7703	-7.7703	6.4114	6.4114	6.4114	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.6125	-1.6125	10.3937	10.3937	10.3937	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.3656	-1.3656	11.4872	11.4872	11.4872	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.5469	-0.5469	13.5455	13.5455	13.5455	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-7.0871	-7.0871	6.5037	6.5037	6.5037	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.3288	-0.3288	13.2629	13.2629	13.2629	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-5.5534	-5.5534	6.0614	6.0614	6.0614	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.0779	-1.0779	9.0529	9.0529	9.0529	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.5223	-0.5223	11.5202	11.5202	11.5202	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.1505	-0.1505	13.4461	13.4461	13.4461	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.1493	-0.1493	13.8269	13.8269	13.8269	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-6.9213	-6.9213	6.3962	6.3962	6.3962	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.4301	-1.4301	10.4144	10.4144	10.4144	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.5001	-0.5001	13.6145	13.6145	13.6145	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-6.225	-6.225	6.4825	6.4825	6.4825	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.2739	-0.2739	13.2634	13.2634	13.2634	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	-6.506	-6.506	6.0832	6.0832	6.0832	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.457	-3.457	8.3648	8.3648	8.3648	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.2005	-1.2005	11.6	11.6	11.6	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.1029	-1.1029	10.9058	10.9058	10.9058	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.5204	-0.5204	13.6281	13.6281	13.6281	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-7.2421	-7.2421	6.4521	6.4521	6.4521	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.4477	-1.4477	10.3158	10.3158	10.3158	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.2725	-1.2725	11.5498	11.5498	11.5498	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	-5.7832	-5.7832	6.2255	6.2255	6.2255	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.9586	-0.9586	9.9319	9.9319	9.9319	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.5973	-0.5973	11.5774	11.5774	11.5774	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	-6.4225	-6.4225	6.3495	6.3495	6.3495	90.0	90.0	90.0
A15--Cr3Si	dynamic	-6.3549	-6.3549	5.1	5.1	5.1	90.0	90.0	90.0
L1_2--AuCu3	static	-6.2558	-6.2558	4.0999	4.0999	4.0999	90.0	90.0	90.0
A15--Cr3Si	dynamic	-1.2944	-1.2944	7.4335	7.4335	7.4335	90.0	90.0	90.0
L1_2--AuCu3	static	-1.2768	-1.2768	5.8248	5.8248	5.8248	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.0522	-1.0522	6.3204	6.3204	6.3204	90.0	90.0	90.0
A15--Cr3Si	dynamic	-1.0468	-1.0468	8.1507	8.1507	8.1507	90.0	90.0	90.0
D0_3--BiF3	static	-1.0157	-1.0157	10.2829	10.2829	10.2829	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.6886	-0.6886	11.6003	11.6003	11.6003	90.0	90.0	90.0
A15--Cr3Si	static	-0.6865	-0.6865	9.467	9.467	9.467	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.6805	-0.6805	7.5801	7.5801	7.5801	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.6459	-0.6459	7.0969	7.0969	7.0969	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.5206	-0.5206	8.2067	8.2067	8.2067	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.352	-0.352	13.4028	13.4028	13.4028	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.269	-0.269	10.7225	10.7225	10.7225	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0896	-0.0896	11.5957	11.5957	11.5957	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	-6.6191	-6.6191	6.2452	6.2452	6.2452	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.3353	-1.3353	10.5203	10.5203	10.5203	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.8992	-0.8992	11.9333	11.9333	11.9333	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.813	-0.813	12.4436	12.4436	12.4436	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.7357	-0.7357	13.436	13.436	13.436	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-7.5328	-7.5328	6.6084	6.6084	6.6084	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.6937	-0.6937	13.5968	13.5968	13.5968	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-6.8134	-6.8134	6.5752	6.5752	6.5752	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.626	-1.626	10.4371	10.4371	10.4371	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.5247	-0.5247	13.4054	13.4054	13.4054	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.5113	-0.5113	13.7491	13.7491	13.7491	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-7.7683	-7.7683	6.4724	6.4724	6.4724	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-2.0575	-2.0575	10.7566	10.7566	10.7566	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.9637	-0.9637	13.7072	13.7072	13.7072	90.0	90.0	90.0

2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta

Mo 1

Nb 1

W 1

Mo-Nb 1

Mo-W 1

Nb-W 1

Implementation Information

Diatom Energy vs. Interatomic Spacing

Cohesive Energy vs. Interatomic Spacing

Crystal Structure Predictions

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	-7.4869	-7.4869	6.5389	6.5389	6.5389	90.0	90.0	90.0
A15--Cr3Si	static	-7.4018	-7.4018	5.1699	5.1699	5.1699	90.0	90.0	90.0
L1_2--AuCu3	static	-7.028	-7.028	4.2136	4.2136	4.2136	90.0	90.0	90.0
A15--Cr3Si	static	-2.4519	-2.4519	7.5433	7.5433	7.5433	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.9784	-1.9784	6.4856	6.4856	6.4856	90.0	90.0	90.0
L1_2--AuCu3	static	-1.8747	-1.8747	5.9444	5.9444	5.9444	90.0	90.0	90.0
D0_3--BiF3	dynamic	-1.8472	-1.8472	10.6218	10.6218	10.6218	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.3568	-1.3568	7.5481	7.5481	7.5481	90.0	90.0	90.0
A15--Cr3Si	static	-1.3106	-1.3106	9.6557	9.6557	9.6557	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.0187	-1.0187	8.3866	8.3866	8.3866	90.0	90.0	90.0
A15--Cr3Si	static	-0.9784	-0.9784	10.4296	10.4296	10.4296	90.0	90.0	90.0
D0_3--BiF3	static	-0.7712	-0.7712	13.7005	13.7005	13.7005	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.1734	-0.1734	11.91	11.91	11.91	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-7.7484	-7.7484	6.5887	6.5887	6.5887	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.4221	-0.4221	13.6486	13.6486	13.6486	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-6.0763	-6.0763	6.4567	6.4567	6.4567	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.1765	-0.1765	13.5131	13.5131	13.5131	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-8.0851	-8.0851	6.4175	6.4175	6.4175	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-4.6503	-4.6503	8.3467	8.3467	8.3467	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-2.2728	-2.2728	10.8285	10.8285	10.8285	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.9294	-1.9294	11.7925	11.7925	11.7925	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.0044	-1.0044	13.6973	13.6973	13.6973	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
B2--CsCl	dynamic	-7.6158	-7.6158	3.2274	3.2274	3.2274	90.0	90.0	90.0
L1_0--AuCu	static	-7.4104	-7.4104	2.8521	2.8521	4.2416	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-6.365	-6.365	5.3671	5.3671	5.3671	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-5.7256	-5.7256	5.8123	5.8123	5.8123	90.0	90.0	90.0
B4--ZnS--wurtzite	static	-5.7166	-5.7166	4.218	4.218	6.4368	90.0	90.0	120.0
B4--ZnS--wurtzite	box	-5.6871	-5.6871	4.0991	4.0991	6.7068	90.0	90.0	120.0
B1--NaCl--rock-salt	dynamic	-0.7885	-0.7885	8.9253	8.9253	8.9253	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.5261	-0.5261	10.3005	10.3005	10.3005	90.0	90.0	90.0
B4--ZnS--wurtzite	dynamic	-0.5261	-0.5261	7.2835	7.2835	11.8941	90.0	90.0	120.0
B4--ZnS--wurtzite	dynamic	-0.5261	-0.5261	7.2835	7.2835	11.8943	90.0	90.0	120.0
B4--ZnS--wurtzite	static	-0.5261	-0.5261	7.2833	7.2833	11.8948	90.0	90.0	120.0
B4--ZnS--wurtzite	static	-0.5261	-0.5261	7.2832	7.2832	11.8953	90.0	90.0	120.0
B4--ZnS--wurtzite	box	-0.5261	-0.5261	7.2816	7.2816	11.9004	90.0	90.0	120.0
L1_0--AuCu	static	-0.4972	-0.4972	5.8136	5.8136	8.1989	90.0	90.0	90.0
B2--CsCl	dynamic	-0.3329	-0.3329	6.7038	6.7038	6.7038	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.2496	-0.2496	11.6114	11.6114	11.6114	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.1665	-0.1665	13.4076	13.4076	13.4076	90.0	90.0	90.0
B4--ZnS--wurtzite	static	-0.1665	-0.1665	9.4785	9.4785	15.4886	90.0	90.0	120.0
B4--ZnS--wurtzite	dynamic	-0.1665	-0.1665	9.4782	9.4782	15.4897	90.0	90.0	120.0
B4--ZnS--wurtzite	static	-0.1665	-0.1665	9.4782	9.4782	15.4899	90.0	90.0	120.0
B4--ZnS--wurtzite	box	-0.1665	-0.1665	9.4781	9.4781	15.4901	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	dynamic	-7.168	-7.168	6.2363	6.2363	6.2363	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.2218	-0.2218	13.4075	13.4075	13.4075	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	-7.0648	-7.0648	6.5433	6.5433	6.5433	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.2173	-0.2173	13.5797	13.5797	13.5797	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-8.1035	-8.1035	6.449	6.449	6.449	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.4407	-0.4407	13.6686	13.6686	13.6686	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-7.3122	-7.3122	6.6534	6.6534	6.6534	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.2429	-0.2429	13.2749	13.2749	13.2749	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	-7.8927	-7.8927	5.209	5.209	5.209	90.0	90.0	90.0
D0_3--BiF3	dynamic	-7.836	-7.836	6.5305	6.5305	6.5305	90.0	90.0	90.0
L1_2--AuCu3	static	-7.6384	-7.6384	4.1633	4.1633	4.1633	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.3883	-0.3883	8.2722	8.2722	8.2722	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.2588	-0.2588	13.5072	13.5072	13.5072	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0385	-0.0385	11.8417	11.8417	11.8417	90.0	90.0	90.0