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

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

2015--Kumar-A-Chernatynskiy-A-Liang-T-et-al--Al-Ni-O

Citation: A. Kumar, A. Chernatynskiy, T. Liang, K. Choudhary, M.J. Noordhoek, Y.-T. Cheng, S.R. Phillpot, and S.B. Sinnott (2015), "Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases", Journal of Physics: Condensed Matter, 27(33), 336302. DOI: 10.1088/0953-8984/27/33/336302.

Abstract: An interatomic potential for the Ni–Al system is presented within the third-generation charge optimized many-body (COMB3) formalism. The potential has been optimized for Ni₃Al, or the γ' phase in Ni-based superalloys. The formation energies predicted for other Ni–Al phases are in reasonable agreement with first-principles results. The potential further predicts good mechanical properties for Ni₃Al, which includes the values of the complex stacking fault (CSF) and the anti-phase boundary (APB) energies for the (1 1 1) and (1 0 0) planes. It is also used to investigate dislocation propagation across the Ni₃Al (1 1 0)–Ni (1 1 0) interface, and the results are consistent with simulation results reported in the literature. The potential is further used in combination with a recent COMB3 potential for Al₂O₃ to investigate the Ni₃Al (1 1 1)–Al₂O₃ (0 0 0 1) interface, which has not been modeled previously at the classical atomistic level due to the lack of a reactive potential to describe both Ni₃Al and Al₂O₃ as well as interactions between them. The calculated work of adhesion for this interface is predicted to be 1.85 J m⁻², which is in agreement with available experimental data. The predicted interlayer distance is further consistent with the available first-principles results for Ni (1 1 1)–Al₂O₃ (0 0 0 1).

LAMMPS pair_style comb3 (2015--Kumar-A--Al-Ni-O--LAMMPS--ipr1)

See Computed Properties
Notes: This file was obtained from Jarvis-FF (https://www.ctcms.nist.gov/~knc6/periodic.html) on 9 Nov. 2018 and posted at Kamal Choudhary's (NIST) request.
File(s):

ffield.comb3.NiAlO

Implementation Information

This page displays computed properties for the 2015--Kumar-A--Al-Ni-O--LAMMPS--ipr1 implementation of the 2015--Kumar-A-Chernatynskiy-A-Liang-T-et-al--Al-Ni-O potential. Computed values for other implementations can be seen by clicking on the links below:

2015--Kumar-A--Al-Ni-O--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

2015--Kumar-A--Al-Ni-O--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2015--Kumar-A--Al-Ni-O--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

2015--Kumar-A--Al-Ni-O--LAMMPS--ipr1/EvsR.Al

Crystal Structure Predictions

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Select a composition:

Download raw data (including filtered results)

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

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A1--Cu--fcc	dynamic	-3.3596	-3.3596	4.0494	4.0494	4.0494	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.3463	-3.3463	2.8579	2.8579	9.388	90.0	90.0	120.0
oqmd-1216017	static	-3.3419	-3.3419	2.8561	2.8561	21.1501	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.3331	-3.3331	2.8525	2.8525	4.712	90.0	90.0	120.0
A3--Mg--hcp	box	-3.3331	-3.3331	2.8524	2.8524	4.712	90.0	90.0	120.0
A2--W--bcc	static	-3.3138	-3.3138	3.2271	3.2271	3.2271	90.0	90.0	90.0
oqmd-1214859	box	-3.3012	-3.3012	6.9481	6.9481	6.9481	90.0	90.0	90.0
oqmd-1214770	dynamic	-3.2961	-3.2961	9.9317	9.9317	9.9317	90.0	90.0	90.0
oqmd-1214770	box	-3.2903	-3.2903	9.9321	9.9321	9.9321	90.0	90.0	90.0
A15--beta-W	dynamic	-3.29	-3.29	5.1358	5.1358	5.1358	90.0	90.0	90.0
mp-1244953	dynamic	-3.2648	-3.2648	11.6301	11.9817	12.4575	86.2	86.3	80.1
mp-1245129	dynamic	-3.2573	-3.2573	11.6389	11.9814	12.3622	95.9	91.9	94.9
mp-1245152	dynamic	-3.2427	-3.2427	11.7259	12.127	12.1385	91.4	92.3	95.6
mp-1245307	dynamic	-3.2421	-3.2421	11.7737	12.0521	12.1473	91.9	91.2	93.5
mp-1245129	box	-3.2321	-3.2321	11.6041	11.964	12.3306	94.3	92.7	96.2
mp-1245067	dynamic	-3.231	-3.231	11.875	12.1287	12.2161	91.7	98.1	95.4
mp-1244953	box	-3.2269	-3.2269	11.8864	11.9665	12.1661	86.3	80.2	87.0
mp-1245152	box	-3.2245	-3.2245	11.7626	12.0008	12.1143	92.1	91.3	96.2
mp-1245307	box	-3.2186	-3.2186	11.8625	12.021	12.0262	90.9	93.9	92.1
mp-1245067	box	-3.2016	-3.2016	11.858	12.0754	12.1002	92.0	93.6	98.3
oqmd-1215037	box	-3.2006	-3.2006	2.8295	4.7371	10.1894	90.0	90.0	90.0
A5--beta-Sn	static	-3.053	-3.053	5.1899	5.1899	2.6058	90.0	90.0	90.0
oqmd-1214681	box	-2.9853	-2.9853	4.2927	8.6391	4.1477	90.0	90.0	90.0
A7--alpha-As	box	-2.979	-2.979	2.9629	2.9629	14.2966	90.0	90.0	120.0
Ah--alpha-Po--sc	box	-2.8399	-2.8399	2.5073	2.5073	2.5073	90.0	90.0	90.0
oqmd-1215928	static	-2.7631	-2.7631	4.384	4.384	4.594	90.0	90.0	120.0
mp-1239196	dynamic	-2.6838	-2.6838	3.9737	3.9737	12.1165	90.0	90.0	90.0
mp-1239196	box	-2.6785	-2.6785	3.9155	3.9155	12.2408	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-2.6286	-2.6286	2.648	2.648	2.648	90.0	90.0	90.0
A4--C--dc	dynamic	-2.1266	-2.1266	5.9305	5.9305	5.9305	90.0	90.0	90.0
oqmd-1215928	box	-2.0351	-2.0351	4.4433	4.4433	5.2122	90.0	90.0	120.0
A4--C--dc	static	-1.8838	-1.8838	5.0206	5.0206	5.0206	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1229215	dynamic	-5.8452	-5.8452	5.388	21.6192	5.3927	90.0	114.8	90.0
mp-1229215	box	-3.471	-3.471	5.842	23.7167	5.8519	90.0	119.8	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	dynamic	-3.5385	-3.5385	5.6961	5.6961	5.6961	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.4926	-3.4926	5.7383	5.7383	5.7383	90.0	90.0	90.0
oqmd-1231494	box	-3.4347	-3.4347	6.2348	6.2348	2.6291	90.0	90.0	90.0
oqmd-1239581	dynamic	-2.1395	-2.1395	9.6523	9.6523	9.6523	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1248873	dynamic	-5.6712	-5.6712	9.2271	9.2271	9.2271	90.0	90.0	90.0
mp-1248873	static	-5.2516	-5.2516	9.3836	9.3836	9.3836	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1229048	dynamic	-4.433	-4.433	2.866	2.866	15.0444	90.0	90.0	90.0
mp-1229048	box	-4.4007	-4.4007	2.9617	2.9617	14.0232	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	-2.6054	-2.6054	6.0951	6.0951	6.0951	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.7644	-1.7644	5.3565	5.3565	5.3565	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-688785	static	-6.1714	-6.1714	5.6488	5.6518	5.6578	60.2	60.2	60.1
mp-1294618	static	-6.1611	-6.1611	5.6202	5.7143	7.9809	90.0	90.0	90.0
mp-1297665	static	-6.1596	-6.1596	5.6663	5.6663	7.9892	90.0	90.0	90.0
mp-34234	dynamic	-5.7532	-5.7532	9.7609	5.4852	13.9729	90.0	95.4	90.0
mp-532510	dynamic	-5.7084	-5.7084	5.4064	5.5521	30.7772	90.3	94.1	114.0
mp-530184	static	-5.0095	-5.0095	9.8388	5.6828	18.6737	90.0	100.6	90.0
mp-530459	static	-4.9325	-4.9325	9.8054	5.694	23.1434	90.0	97.7	90.0
mp-530137	static	-4.8822	-4.8822	9.7825	5.7017	27.4914	90.0	90.2	90.0
mp-532510	static	-4.839	-4.839	5.6317	5.6387	32.5988	85.7	85.2	60.2
mp-531917	static	-4.8146	-4.8146	9.7472	5.7113	18.6127	90.0	100.2	90.0
mp-532317	static	-4.7779	-4.7779	9.7309	5.716	23.1067	90.0	98.0	90.0
mp-688785	box	-4.7624	-4.7624	5.7163	5.7227	5.725	60.2	60.1	60.1
mp-1048803	box	-4.7587	-4.7587	8.111	8.1222	5.7049	90.0	134.6	90.0
mp-1294618	box	-4.7568	-4.7568	5.7026	5.7798	8.1274	90.0	90.0	90.0
mp-1297665	box	-4.7545	-4.7545	5.7403	5.7403	8.1175	90.0	90.0	90.0
mp-530184	box	-3.6158	-3.6158	10.2965	5.7005	19.3267	90.0	101.8	90.0
mp-530459	box	-3.5382	-3.5382	10.2882	5.7007	23.8897	90.0	96.8	90.0
mp-705610	box	-3.4872	-3.4872	10.2857	5.6969	28.5414	90.0	91.2	90.0
mp-34234	box	-3.4786	-3.4786	10.2832	5.7023	14.2716	90.0	91.3	90.0
mp-532510	box	-3.4498	-3.4498	5.7878	5.8912	32.9365	86.8	86.0	61.0
mp-699371	box	-3.4174	-3.4174	10.2775	5.6965	19.4502	90.0	101.2	90.0
mp-532317	box	-3.3803	-3.3803	10.27	5.6928	24.0986	90.0	97.2	90.0
mp-37614	box	-3.2323	-3.2323	5.6777	5.9456	8.3041	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1245110	dynamic	-4.8809	-4.8809	5.1641	5.2308	49.0468	89.4	89.3	65.3
mp-1245215	dynamic	-4.7207	-4.7207	5.2943	5.4028	49.326	89.0	88.3	61.4
mp-1245215	box	-2.7013	-2.7013	5.6941	5.6967	50.6709	91.6	91.1	118.3
C1--CaF2--fluorite	static	-1.8236	-1.8236	6.0875	6.0875	6.0875	90.0	90.0	90.0
C1--CaF2--fluorite	static	-1.8236	-1.8236	6.0869	6.0869	6.0869	90.0	90.0	90.0
C1--CaF2--fluorite	box	-1.4947	-1.4947	6.0989	6.0989	6.0989	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.7749	-0.7749	5.0885	5.0885	5.0885	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1143	dynamic	-6.4819	-6.4819	4.7089	4.7089	13.8682	90.0	90.0	120.0
mp-7048	dynamic	-6.4429	-6.4429	10.0345	2.7271	6.6261	90.0	108.1	90.0
mp-782035	dynamic	-6.4348	-6.4348	6.949	2.7363	13.9532	90.0	102.5	90.0
mp-754624	dynamic	-6.42	-6.42	4.7681	4.7681	13.7526	90.0	90.0	120.0
mp-755175	dynamic	-6.4178	-6.4178	4.7656	4.7656	9.1774	90.0	90.0	120.0
mp-32570	dynamic	-6.3452	-6.3452	7.5045	7.3455	12.5052	90.0	107.2	90.0
mp-776490	dynamic	-6.3439	-6.3439	4.7925	5.2039	13.6823	90.0	90.0	90.0
mp-1245104	dynamic	-6.3335	-6.3335	8.9696	9.3517	9.447	88.3	88.4	87.8
mp-684591	dynamic	-6.3266	-6.3266	5.3544	5.4202	13.0399	87.9	88.3	64.9
mp-755066	dynamic	-6.3046	-6.3046	3.7225	10.3569	4.6944	90.0	113.1	90.0
mp-685036	dynamic	-6.287	-6.287	5.4457	5.6264	12.6208	86.9	89.8	61.3
mp-1245023	dynamic	-6.2557	-6.2557	9.0866	9.4583	9.5145	86.7	88.4	84.0
mp-1244868	dynamic	-6.2517	-6.2517	8.8202	9.5708	9.853	85.9	88.0	82.5
mp-1245323	dynamic	-6.2433	-6.2433	8.9488	9.4551	9.5697	96.5	91.9	95.7
mp-1247846	dynamic	-6.2371	-6.2371	5.2903	5.3508	14.4512	83.9	80.0	60.9
mp-1244930	dynamic	-6.226	-6.226	8.759	9.7349	9.8156	84.4	89.2	86.5
mp-2254	dynamic	-6.2101	-6.2101	4.9633	8.0039	8.4447	90.0	90.0	90.0
mp-759943	dynamic	-6.1998	-6.1998	5.7578	5.7967	20.7194	89.1	87.6	88.1
mp-684677	dynamic	-6.1987	-6.1987	5.0608	5.3134	14.0243	99.3	91.9	117.2
mp-1245254	dynamic	-6.1976	-6.1976	8.8215	9.2239	9.9205	90.7	91.6	93.5
mp-1938	dynamic	-6.1888	-6.1888	7.0555	4.6946	5.0389	90.0	90.0	90.0
mp-1245043	dynamic	-6.1875	-6.1875	9.0122	9.4799	9.5573	89.7	86.5	84.6
mp-1244887	dynamic	-6.1818	-6.1818	9.1132	9.3947	9.5566	86.3	89.6	86.4
mp-1244967	dynamic	-6.1583	-6.1583	9.1917	9.3833	9.4723	84.8	87.9	83.8
mp-1244928	dynamic	-6.1527	-6.1527	8.6679	9.3513	10.2419	90.9	94.3	93.5
mp-1245008	dynamic	-6.149	-6.149	8.6572	9.4169	9.8567	88.9	87.1	89.7
mp-1245173	dynamic	-6.1484	-6.1484	8.9733	9.2125	9.8171	89.3	87.2	87.5
mp-1245279	dynamic	-6.1457	-6.1457	9.3085	9.401	9.538	88.6	84.5	83.7
mp-1247839	dynamic	-6.1249	-6.1249	5.4612	7.0978	18.562	92.8	91.4	111.0
mp-1244992	dynamic	-6.1237	-6.1237	9.1195	9.3374	9.6509	91.4	92.5	90.3
mp-1245055	dynamic	-6.1207	-6.1207	8.999	9.6007	9.6952	94.3	97.6	93.6
mp-1245037	dynamic	-6.11	-6.11	8.8043	9.622	9.6689	89.7	86.4	88.6
mp-1245052	dynamic	-6.1013	-6.1013	9.3177	9.6524	9.6692	93.9	101.0	91.8
mp-1244997	dynamic	-6.0855	-6.0855	8.9515	9.4284	9.597	93.0	90.5	91.0
mp-1245065	dynamic	-6.0812	-6.0812	9.1627	9.5239	9.7079	82.0	86.2	85.2
mp-1245024	dynamic	-6.0742	-6.0742	8.7213	9.4983	9.9919	88.7	89.5	86.5
mp-1245262	dynamic	-6.0716	-6.0716	8.8132	9.6965	9.7407	93.0	90.9	90.5
mp-1244898	dynamic	-6.0631	-6.0631	9.0609	9.5828	9.7569	86.4	86.5	88.7
mp-1245234	dynamic	-6.0572	-6.0572	9.0309	9.2996	9.9179	95.4	95.9	90.3
mp-1244909	dynamic	-6.0537	-6.0537	9.1289	9.1814	10.1551	87.1	83.1	84.3
mp-1245080	dynamic	-6.0523	-6.0523	9.2536	9.5115	9.5877	90.9	91.9	95.8
mp-1244994	dynamic	-6.0518	-6.0518	9.2728	9.3007	9.6633	95.7	90.8	92.2
mp-1244892	dynamic	-6.0514	-6.0514	9.08	9.4666	9.6584	93.3	90.2	92.0
mp-1244947	dynamic	-6.0354	-6.0354	8.7764	9.7161	9.7274	88.8	88.3	85.0
mp-1245183	dynamic	-6.0352	-6.0352	8.7203	9.5048	10.1468	89.7	85.3	86.8
mp-1244982	dynamic	-6.0299	-6.0299	9.1068	9.5404	9.6367	93.0	91.2	94.6
mp-1244981	dynamic	-6.0241	-6.0241	9.3616	9.4148	9.5372	95.5	100.4	90.8
mp-1245265	dynamic	-6.0176	-6.0176	9.2167	9.3178	9.7135	94.0	92.0	91.0
mp-1244918	dynamic	-6.008	-6.008	9.0566	9.5806	10.1247	90.7	94.1	94.2
mp-1245251	dynamic	-6.0072	-6.0072	9.2601	9.6298	9.634	91.2	91.8	90.3
mp-1244970	dynamic	-5.9985	-5.9985	9.3893	9.5336	9.5886	88.8	85.9	88.1
mp-1245196	dynamic	-5.9787	-5.9787	9.1627	9.2937	9.8028	93.3	92.4	91.6
mp-1245056	dynamic	-5.9782	-5.9782	9.1763	9.4234	9.7868	87.8	85.7	84.7
mp-1245111	dynamic	-5.974	-5.974	9.1819	9.4128	9.6968	94.8	90.8	90.6
mp-1245081	dynamic	-5.9696	-5.9696	9.1407	9.4937	9.9079	84.7	83.3	87.9
mp-1244940	dynamic	-5.967	-5.967	9.1992	9.5453	9.5512	88.8	89.6	87.6
mp-1245063	dynamic	-5.9627	-5.9627	9.1803	9.6445	9.6498	89.7	88.5	85.6
mp-1245036	dynamic	-5.9579	-5.9579	8.9028	9.3367	10.1263	91.9	92.0	94.9
mp-1245237	dynamic	-5.9494	-5.9494	9.3674	9.3692	9.8281	91.0	91.3	92.5
mp-1244878	dynamic	-5.9368	-5.9368	9.3545	9.4479	9.4824	92.7	91.5	93.6
mp-1244937	dynamic	-5.9056	-5.9056	9.3006	9.6354	9.9112	89.3	89.8	81.4
mp-1244874	dynamic	-5.9038	-5.9038	9.3116	9.5585	9.5809	90.6	94.2	92.4
mp-776475	dynamic	-5.8889	-5.8889	8.8326	8.8326	8.8326	90.0	90.0	90.0
mp-1245191	dynamic	-5.8758	-5.8758	9.1193	9.5083	10.4802	82.9	77.1	86.3
mp-1244954	dynamic	-5.7343	-5.7343	9.5232	9.6123	9.6872	84.8	88.6	89.7
mp-642363	box	-5.6476	-5.6476	2.7547	4.7198	6.4967	90.0	89.5	73.1
mp-755483	static	-5.198	-5.198	2.9371	2.9371	17.004	90.0	90.0	120.0
mp-684990	dynamic	-5.1347	-5.1347	4.6345	4.7426	14.8744	88.8	89.3	65.9
mp-755175	box	-5.1104	-5.1104	5.06	5.06	8.7311	90.0	90.0	120.0
mp-1143	box	-5.0974	-5.0974	5.0932	5.0932	12.5073	90.0	90.0	120.0
mp-754624	box	-5.0931	-5.0931	5.0705	5.0705	12.9955	90.0	90.0	120.0
mp-32591	static	-5.056	-5.056	9.5223	5.5591	26.8513	90.0	90.7	90.0
mp-776490	box	-4.9774	-4.9774	5.0784	14.3533	5.1224	90.0	90.0	90.0
mp-1245211	static	-4.9344	-4.9344	9.5384	5.5687	13.3102	90.0	90.9	90.0
mp-985587	box	-4.7795	-4.7795	5.1488	5.1488	13.3802	90.0	90.0	120.0
mp-782035	box	-4.7445	-4.7445	6.9678	2.9367	14.1922	90.0	103.5	90.0
mp-1105018	box	-4.5117	-4.5117	8.994	8.994	8.994	90.0	90.0	90.0
mp-1245251	static	-4.4372	-4.4372	9.4268	9.7942	9.8186	86.4	87.7	86.5
mp-684591	box	-4.3233	-4.3233	5.5855	5.7498	14.256	89.8	88.4	61.0
mp-1244898	static	-4.301	-4.301	9.4335	9.5989	10.0727	89.5	88.2	89.3
mp-1244940	static	-4.1576	-4.1576	9.6698	9.7912	10.1552	90.8	93.5	92.0
mp-685036	box	-4.112	-4.112	5.8145	5.9098	13.4639	89.7	90.0	60.6
mp-1245056	static	-4.0891	-4.0891	9.4229	10.013	10.0725	91.5	91.2	91.6
mp-1244947	static	-4.0792	-4.0792	9.3097	9.9379	10.1246	90.9	91.0	94.0
mp-1245063	static	-4.0375	-4.0375	9.3487	9.9725	10.1681	90.4	92.1	91.9
mp-1245111	static	-3.9733	-3.9733	9.7411	9.7494	10.1917	85.7	86.2	88.8
mp-2254	box	-3.9501	-3.9501	5.0351	8.4689	9.2176	90.0	90.0	90.0
mp-1245008	static	-3.9206	-3.9206	9.4758	9.6884	10.2016	89.7	87.4	89.8
mp-1244887	static	-3.9062	-3.9062	9.6797	9.815	9.9776	87.0	87.5	86.2
mp-1244982	static	-3.8808	-3.8808	9.6343	9.6966	10.1347	91.2	94.4	93.9
mp-1244954	static	-3.8569	-3.8569	9.5411	9.6154	10.1025	92.8	91.8	90.6
mp-1245262	static	-3.843	-3.843	9.4032	9.6756	10.5775	92.3	91.8	91.5
mp-32591	box	-3.7923	-3.7923	10.1624	5.8239	28.4846	90.0	90.1	90.0
mp-755483	box	-3.77	-3.77	3.1176	3.1176	15.7917	90.0	90.0	120.0
mp-1245211	box	-3.6596	-3.6596	10.1804	5.8179	14.3299	90.0	90.5	90.0
mp-759943	box	-3.6395	-3.6395	5.8603	5.8732	24.4656	90.0	89.7	90.0
mp-32570	box	-3.6375	-3.6375	8.2899	8.2982	12.8888	90.0	108.4	90.0
mp-752826	box	-3.6033	-3.6033	5.747	5.9121	9.4541	79.5	79.0	61.3
mp-1245196	static	-3.598	-3.598	9.4642	10.0817	10.4265	91.9	91.2	91.3
mp-1182923	box	-3.3022	-3.3022	7.8681	9.0171	4.5832	90.0	121.6	90.0
mp-7048	box	-3.1926	-3.1926	12.1488	2.9502	6.2555	90.0	109.0	90.0
mp-684713	box	-3.1425	-3.1425	5.8201	6.0821	13.3986	99.2	94.4	117.0
mp-1247845	box	-3.0703	-3.0703	5.0842	2.9419	46.8433	90.0	90.3	90.0
mp-1244898	box	-2.8479	-2.8479	9.7483	10.1944	10.7303	90.0	91.9	93.3
mp-1245055	box	-2.6229	-2.6229	9.8686	10.3987	10.4195	95.6	91.0	95.3
mp-1244940	box	-2.6158	-2.6158	10.0703	10.3357	10.4185	86.6	87.5	89.7
mp-1244937	box	-2.6042	-2.6042	10.3717	10.4684	10.657	82.3	87.8	83.9
mp-1245063	box	-2.5815	-2.5815	10.1627	10.323	11.0326	89.4	89.9	86.0
mp-1245056	box	-2.5636	-2.5636	10.1908	10.46	10.6929	90.6	92.4	90.5
mp-1244918	box	-2.5538	-2.5538	10.2935	10.3429	10.9396	91.3	96.5	91.1
mp-1244994	box	-2.5066	-2.5066	10.074	10.4861	10.9062	90.3	94.4	97.3
mp-1244992	box	-2.49	-2.49	10.0001	10.4347	10.8146	88.3	88.4	88.8
mp-1245037	box	-2.4844	-2.4844	10.1481	10.6355	11.015	94.7	90.6	96.3
mp-1244970	box	-2.4832	-2.4832	10.3789	10.3848	10.6821	83.9	86.0	89.4
mp-1244892	box	-2.4791	-2.4791	10.0863	10.3118	10.5318	88.6	86.1	86.5
mp-1245043	box	-2.4644	-2.4644	10.5525	10.6038	10.8561	89.3	83.2	89.8
mp-1245183	box	-2.4516	-2.4516	9.9989	10.2513	11.4616	94.8	91.1	92.1
mp-1245008	box	-2.4507	-2.4507	10.0277	10.3531	11.1991	91.6	90.4	92.2
mp-1245111	box	-2.4497	-2.4497	10.3063	10.5881	10.6228	85.1	88.4	88.1
mp-1244981	box	-2.4376	-2.4376	10.369	10.7011	11.0097	87.1	79.5	86.5
mp-1244954	box	-2.422	-2.422	10.6062	10.6521	10.9276	93.1	92.1	90.1
mp-1244997	box	-2.4025	-2.4025	10.2674	10.55	10.6668	82.7	89.1	88.8
mp-1244909	box	-2.4025	-2.4025	10.076	10.1125	10.657	86.2	88.7	83.2
mp-1245234	box	-2.4	-2.4	9.6581	10.6254	11.2535	90.5	91.0	90.9
mp-1245052	box	-2.3901	-2.3901	10.1252	10.4845	11.343	83.8	84.1	85.5
mp-1245080	box	-2.3836	-2.3836	10.6496	10.6542	10.7932	94.9	93.5	91.4
mp-1244878	box	-2.3828	-2.3828	10.2376	10.3432	10.715	92.0	98.7	98.0
mp-1244982	box	-2.3778	-2.3778	10.3042	10.518	10.8314	89.5	81.5	83.4
mp-1244868	box	-2.3746	-2.3746	10.3047	10.4324	10.6677	89.1	85.0	84.2
mp-1245065	box	-2.3658	-2.3658	10.423	10.5574	10.8062	82.6	86.8	84.3
mp-1245254	box	-2.3622	-2.3622	10.2281	10.6045	10.8319	92.3	94.2	90.8
mp-1244930	box	-2.3456	-2.3456	10.1093	10.2514	10.9282	87.2	87.5	86.9
mp-1244874	box	-2.3399	-2.3399	10.1118	10.7759	10.8444	92.3	94.5	96.0
mp-1245323	box	-2.3299	-2.3299	10.3082	10.5131	10.599	94.0	97.9	99.5
mp-1244967	box	-2.3189	-2.3189	10.1969	10.5423	10.6519	85.6	89.6	89.0
mp-1245279	box	-2.3171	-2.3171	10.3283	10.8148	11.0267	96.3	97.2	90.2
mp-1245023	box	-2.297	-2.297	10.4273	10.4618	10.8605	94.4	90.9	93.7
mp-1245173	box	-2.2835	-2.2835	9.9738	10.2154	11.7955	89.7	88.5	87.3
mp-1245191	box	-2.2398	-2.2398	10.5853	10.6218	11.0728	79.0	86.8	86.2
mp-1245081	box	-2.2313	-2.2313	10.349	10.3816	11.1904	86.9	89.8	82.9
mp-1245237	box	-2.1862	-2.1862	10.3344	10.7882	11.0859	91.7	91.4	93.7
mp-1245036	box	-2.1717	-2.1717	9.7281	10.4801	11.7022	89.2	87.7	87.1
mp-1245265	box	-2.0551	-2.0551	10.0041	10.7977	11.1546	92.5	98.4	94.1
mp-1245196	box	-2.002	-2.002	10.0755	10.4075	11.3631	88.9	87.7	86.8
mp-754812	box	-1.8598	-1.8598	11.3825	3.3061	8.0165	90.0	95.2	90.0
mp-684990	box	-1.7133	-1.7133	5.3057	5.7086	20.5872	92.7	97.1	110.2
mp-776475	box	0.0	0.0	18.275	18.275	18.275	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1245250	dynamic	-4.8382	-4.8382	5.1966	5.3555	49.2167	91.6	91.3	117.1
mp-1245113	dynamic	-4.6733	-4.6733	5.2553	5.305	50.3938	90.3	90.6	117.1
mp-1245113	static	-3.3156	-3.3156	5.5	5.5072	49.8006	87.7	89.0	61.6
mp-1245113	box	-2.5438	-2.5438	5.787	5.8345	51.2653	88.0	87.0	60.5
mp-1245250	box	-2.4945	-2.4945	5.5021	5.7253	51.1678	88.6	88.1	63.5

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	dynamic	-3.998	-3.998	3.8722	3.8722	3.8722	90.0	90.0	90.0
L1_2--AuCu3	box	-3.981	-3.981	3.8803	3.8803	3.8803	90.0	90.0	90.0
oqmd-297529	dynamic	-3.9422	-3.9422	3.8564	3.8564	7.8005	90.0	90.0	90.0
oqmd-297529	box	-3.9229	-3.9229	3.8652	3.8652	7.8215	90.0	90.0	90.0
A15--Cr3Si	static	-3.8931	-3.8931	4.9062	4.9062	4.9062	90.0	90.0	90.0
A15--Cr3Si	box	-3.8729	-3.8729	4.9183	4.9183	4.9183	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.866	-3.866	6.1318	6.1318	6.1318	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.866	-3.866	6.1326	6.1326	6.1326	90.0	90.0	90.0
oqmd-319958	dynamic	-3.864	-3.864	5.4484	5.4484	4.5187	90.0	90.0	120.0
oqmd-319958	static	-3.8637	-3.8637	5.4476	5.4476	4.5207	90.0	90.0	120.0
oqmd-319958	box	-3.8467	-3.8467	5.4591	5.4591	4.5298	90.0	90.0	120.0
D0_3--BiF3	box	-3.8364	-3.8364	6.1445	6.1445	6.1445	90.0	90.0	90.0
mp-622209	dynamic	-3.6984	-3.6984	7.0243	7.4628	4.6408	90.0	90.0	90.0
oqmd-10517	box	-3.6368	-3.6368	6.6493	7.6803	4.8171	90.0	90.0	90.0
mp-622209	box	-3.6355	-3.6355	6.6494	7.6757	4.8222	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-18699	dynamic	-3.9446	-3.9446	4.0836	4.0836	4.9956	90.0	90.0	120.0
mp-1057	dynamic	-3.9446	-3.9446	4.0836	4.0836	4.9956	90.0	90.0	120.0
oqmd-18699	box	-3.9175	-3.9175	4.1046	4.1046	5.0057	90.0	90.0	120.0
mp-1057	box	-3.9171	-3.9171	4.1053	4.1053	5.0063	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-16514	dynamic	-4.4911	-4.4911	6.8465	7.3828	3.8232	90.0	90.0	90.0
oqmd-10518	box	-4.4867	-4.4867	6.8364	7.3756	3.8289	90.0	90.0	90.0
mp-16514	box	-4.4867	-4.4867	6.8438	7.3685	3.8292	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	box	-3.4577	-3.4577	3.4106	3.4106	3.4106	90.0	90.0	90.0
D0_3--BiF3	dynamic	-2.5786	-2.5786	6.1664	6.1664	6.1664	90.0	90.0	90.0
A15--Cr3Si	static	-2.5723	-2.5723	4.8258	4.8258	4.8258	90.0	90.0	90.0
A15--Cr3Si	dynamic	-2.5723	-2.5723	4.826	4.826	4.826	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-2.4449	-2.4449	3.8215	3.8215	3.8215	90.0	90.0	90.0
L1_2--AuCu3	static	-2.4449	-2.4449	3.8213	3.8213	3.8213	90.0	90.0	90.0
D0_3--BiF3	box	-2.3446	-2.3446	6.1857	6.1857	6.1857	90.0	90.0	90.0
A15--Cr3Si	box	-2.3427	-2.3427	4.86	4.86	4.86	90.0	90.0	90.0
L1_2--AuCu3	box	-2.2292	-2.2292	3.8517	3.8517	3.8517	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1228713	box	-4.4473	-4.4473	3.5588	3.5588	17.2723	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-16515	dynamic	-4.0813	-4.0813	11.6079	11.6079	11.6079	90.0	90.0	90.0
mp-16515	box	-4.0648	-4.0648	11.628	11.628	11.628	90.0	90.0	90.0
oqmd-10519	box	-4.0647	-4.0647	11.6278	11.6278	11.6278	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)
mvc-12893	box	-2.8264	-2.8264	10.0549	6.4319	13.4931	90.0	92.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1260352	dynamic	-5.6232	-5.6232	5.373	5.5737	13.1211	90.8	94.7	116.2
mp-1260352	static	-4.5819	-4.5819	5.6223	5.6778	14.0072	88.9	89.2	61.4
mp-1260352	box	-3.2888	-3.2888	5.706	5.8889	14.3174	91.5	90.4	118.8
mvc-11911	box	-2.7854	-2.7854	10.0018	6.0237	13.9201	90.0	91.4	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1182893	dynamic	-6.2784	-6.2784	5.4933	5.4933	8.9196	90.0	90.0	120.0
mp-1182893	static	-5.5334	-5.5334	5.4566	5.4566	8.7318	90.0	90.0	120.0
mp-1228138	box	-4.3641	-4.3641	8.1398	8.1398	8.1398	90.0	90.0	90.0
mp-1182893	box	-4.2708	-4.2708	5.7665	5.7665	9.1366	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1244893	box	-2.9355	-2.9355	5.5683	5.8549	50.084	90.9	91.1	117.3

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	-4.4374	-4.4374	2.931	2.931	2.931	90.0	90.0	90.0
B2--CsCl	dynamic	-4.4374	-4.4374	2.9308	2.9308	2.9308	90.0	90.0	90.0
B2--CsCl	dynamic	-4.4374	-4.4374	2.9306	2.9306	2.9306	90.0	90.0	90.0
B2--CsCl	static	-4.4374	-4.4374	2.9305	2.9305	2.9305	90.0	90.0	90.0
oqmd-1217542	static	-4.4373	-4.4373	4.1449	2.9308	4.1449	90.0	90.0	90.0
B2--CsCl	box	-4.4183	-4.4183	2.9393	2.9393	2.9393	90.0	90.0	90.0
oqmd-1217542	box	-4.4182	-4.4182	4.157	2.9389	4.1571	90.0	90.0	90.0
oqmd-325571	static	-4.4159	-4.4159	2.6595	2.6595	12.7478	90.0	90.0	120.0
oqmd-325571	box	-4.4128	-4.4128	2.6641	2.6641	12.6951	90.0	90.0	120.0
L1_0--AuCu	dynamic	-4.4123	-4.4123	2.7259	2.7259	3.413	90.0	90.0	90.0
oqmd-1228008	dynamic	-4.4086	-4.4086	2.6574	2.6574	4.2577	90.0	90.0	120.0
oqmd-1228008	box	-4.4053	-4.4053	2.662	2.662	4.24	90.0	90.0	120.0
L1_0--AuCu	box	-4.4051	-4.4051	2.7217	2.7217	3.4252	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.5004	-3.5004	4.5577	4.5577	4.5577	90.0	90.0	90.0
oqmd-1224522	box	-3.0585	-3.0585	4.1415	4.1415	4.7153	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1025044	box	-4.4256	-4.4256	4.0913	4.0913	4.9751	90.0	90.0	120.0
C1--CaF2--fluorite	static	-3.915	-3.915	5.3978	5.3978	5.3978	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.8997	-3.8997	5.4185	5.4185	5.4185	90.0	90.0	90.0
oqmd-1239580	static	-1.8851	-1.8851	9.5752	9.5752	9.5752	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	-5.0764	-5.0764	4.8447	4.8447	4.8447	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-4.2042	-4.2042	4.8576	4.8576	4.8576	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-3.9008	-3.9008	5.3492	5.3492	5.3492	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-3.3539	-3.3539	5.4458	5.4458	5.4458	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1045504	dynamic	-5.3088	-5.3088	5.8521	5.5351	8.1105	90.0	90.0	90.0
mvc-16800	dynamic	-5.3088	-5.3088	5.5357	5.8514	8.1107	90.0	90.0	90.0
mvc-16800	static	-5.2328	-5.2328	5.6534	5.7727	8.122	90.0	90.0	90.0
mp-1045504	box	-3.8965	-3.8965	5.6223	6.024	8.2453	90.0	90.0	90.0
mvc-16800	box	-3.8964	-3.8964	5.6224	6.024	8.2454	90.0	90.0	90.0
mp-768600	static	-3.7279	-3.7279	8.0475	8.0475	8.0475	90.0	90.0	90.0
mp-770097	box	-2.3241	-2.3241	8.1957	8.1957	8.1957	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	static	-4.5944	-4.5944	3.555	3.555	3.555	90.0	90.0	90.0
oqmd-298875	dynamic	-4.5803	-4.5803	3.5098	3.5098	7.3905	90.0	90.0	90.0
L1_2--AuCu3	box	-4.5701	-4.5701	3.5582	3.5582	3.5582	90.0	90.0	90.0
mp-1183232	box	-4.4773	-4.4773	5.0195	5.0195	4.1316	90.0	90.0	120.0
oqmd-318597	box	-4.4737	-4.4737	5.0195	5.0195	4.1326	90.0	90.0	120.0
D0_3--BiF3	dynamic	-4.4659	-4.4659	5.7293	5.7293	5.7293	90.0	90.0	90.0
D0_3--BiF3	dynamic	-4.4659	-4.4659	5.7289	5.7289	5.7289	90.0	90.0	90.0
A15--Cr3Si	box	-4.4607	-4.4607	4.5574	4.5574	4.5574	90.0	90.0	90.0
D0_3--BiF3	box	-4.4445	-4.4445	5.7347	5.7347	5.7347	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1261478	static	-3.5792	-3.5792	10.083	5.8229	14.2358	90.0	90.0	90.0
mp-1261478	box	-2.3497	-2.3497	10.2313	5.9129	14.7498	90.0	90.1	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	-5.3379	-5.3379	5.0305	5.0305	5.0305	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)
mvc-3776	dynamic	-5.4864	-5.4864	5.0672	5.0672	11.6501	90.0	90.0	120.0
mp-1183176	dynamic	-5.4225	-5.4225	3.4551	3.4551	3.4551	90.0	90.0	90.0
mp-1183176	box	-3.9673	-3.9673	3.603	3.603	3.603	90.0	90.0	90.0
mvc-14277	box	-3.0863	-3.0863	5.1293	6.4123	5.3472	90.0	90.0	90.0
mvc-11155	box	-1.3697	-1.3697	3.6557	3.6557	3.6557	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	-8.0439	-8.0439	2.5343	2.5343	2.5343	90.0	90.0	90.0
B2--CsCl	box	-7.2906	-7.2906	2.5485	2.5485	2.5485	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-7.285	-7.285	3.9608	3.9608	3.9608	90.0	90.0	90.0
B1--NaCl--rock-salt	box	-6.1389	-6.1389	4.0859	4.0859	4.0859	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-1.1763	-1.1763	4.4644	4.4644	4.4644	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	-6.9303	-6.9303	4.3541	4.3541	4.3541	90.0	90.0	90.0
C1--CaF2--fluorite	box	-5.789	-5.789	4.508	4.508	4.508	90.0	90.0	90.0
mp-1096799	dynamic	-5.654	-5.654	2.7513	12.8953	3.6922	90.0	90.0	90.0
mp-1096799	box	-4.4278	-4.4278	2.8246	10.8864	3.8643	90.0	90.0	90.0
mp-1182869	box	-3.8659	-3.8659	8.8105	2.8243	5.2903	90.0	90.0	90.0
mp-1182900	box	-2.3013	-2.3013	7.4993	3.6285	4.7778	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	-7.3388	-7.3388	4.6784	4.6784	4.6784	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-6.9237	-6.9237	2.8924	2.8924	2.8924	90.0	90.0	90.0
D0_3--BiF3	static	-6.8471	-6.8471	4.7118	4.7118	4.7118	90.0	90.0	90.0
L1_2--AuCu3	box	-6.4925	-6.4925	2.9019	2.9019	2.9019	90.0	90.0	90.0
A15--Cr3Si	box	-6.0389	-6.0389	3.6682	3.6682	3.6682	90.0	90.0	90.0
mp-1253219	static	-4.7823	-4.7823	4.9658	4.9658	12.1765	90.0	90.0	120.0
mp-35200	static	-4.7789	-4.7789	4.9503	4.9503	12.1869	90.0	90.0	120.0
mp-1205393	dynamic	-4.5314	-4.5314	8.066	4.6542	10.4062	90.0	101.8	90.0
mp-1253219	box	-3.7193	-3.7193	5.2599	5.2599	12.8972	90.0	90.0	120.0
mp-35200	box	-3.7193	-3.7193	5.2402	5.2402	12.8972	90.0	90.0	120.0
mp-1182887	box	-3.5349	-3.5349	4.803	7.102	7.784	66.6	85.6	83.1
mp-1205393	box	-3.5346	-3.5346	8.2275	4.7891	11.936	90.0	94.1	90.0
mp-1182868	box	-3.5342	-3.5342	4.7697	4.7697	5.3697	90.0	90.0	120.0
mp-1182886	box	-3.5302	-3.5302	8.2351	4.7838	14.0545	90.0	121.6	90.0
mp-1182877	box	-2.3079	-2.3079	4.5006	5.8038	5.8245	115.2	104.3	97.8

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A1--Cu--fcc	dynamic	-4.4487	-4.4487	3.5216	3.5216	3.5216	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.4381	-4.4381	2.4888	2.4888	8.1414	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-4.4274	-4.4274	2.4875	2.4875	4.0751	90.0	90.0	120.0
oqmd-1215262	box	-4.4267	-4.4267	2.4805	4.32	4.0758	90.0	90.0	90.0
A2--W--bcc	dynamic	-4.4178	-4.4178	2.8049	2.8049	2.8049	90.0	90.0	90.0
oqmd-1214906	dynamic	-4.3942	-4.3942	6.0402	6.0402	6.0402	90.0	90.0	90.0
oqmd-1214906	box	-4.3901	-4.3901	6.0401	6.0401	6.0401	90.0	90.0	90.0
oqmd-1214817	dynamic	-4.3762	-4.3762	8.6379	8.6379	8.6379	90.0	90.0	90.0
oqmd-1214817	box	-4.3705	-4.3705	8.6367	8.6367	8.6367	90.0	90.0	90.0
A15--beta-W	dynamic	-4.3679	-4.3679	4.466	4.466	4.466	90.0	90.0	90.0
oqmd-1214728	dynamic	-3.9347	-3.9347	2.4606	2.4606	8.0374	90.0	90.0	90.0
mp-1014111	box	-3.8427	-3.8427	2.4143	2.4143	13.1166	89.1	88.9	60.0
mp-1014111	static	-3.8427	-3.8427	2.4143	2.4143	13.1168	89.1	88.9	60.0
mp-1014111	dynamic	-3.8427	-3.8427	2.4143	2.4143	13.3449	89.1	89.0	60.0
mp-1094136	dynamic	-3.8371	-3.8371	2.396	3.5133	15.1954	90.0	90.0	90.0
A5--beta-Sn	static	-3.8306	-3.8306	4.5132	4.5132	2.3011	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-3.5139	-3.5139	2.2355	2.2355	2.2355	90.0	90.0	90.0
mp-1094136	box	-3.4986	-3.4986	2.357	4.0806	15.4243	90.0	90.0	90.0
oqmd-1215975	static	-3.413	-3.413	3.8972	3.8972	4.1196	90.0	90.0	120.0
oqmd-1215975	box	-3.4086	-3.4086	3.8948	3.8948	4.1229	90.0	90.0	120.0
A4--C--dc	static	-2.5622	-2.5622	5.2473	5.2473	5.2473	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1100319	dynamic	-4.0634	-4.0634	5.8524	5.8524	28.6476	90.0	90.0	120.0
mp-705519	dynamic	-4.06	-4.06	8.275	8.275	8.275	90.0	90.0	90.0
mp-705519	box	-2.8921	-2.8921	8.4375	8.4375	8.4375	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	-4.623	-4.623	4.777	4.777	4.777	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.8403	-3.8403	4.8428	4.8428	4.8428	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)
mvc-894	static	-3.8175	-3.8175	2.8908	9.1047	16.1951	90.0	90.0	90.0
mvc-894	box	-2.8004	-2.8004	3.3466	7.5723	15.8982	90.0	90.0	90.0
mp-1043875	box	-2.7866	-2.7866	2.6719	11.8916	14.0828	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1094139	box	-2.0984	-2.0984	17.2984	3.3819	4.6042	90.0	90.5	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	static	-4.1684	-4.1684	4.2004	4.2004	4.2004	90.0	90.0	90.0
L1_2--AuCu3	static	-4.1542	-4.1542	3.3303	3.3303	3.3303	90.0	90.0	90.0
D0_3--BiF3	box	-3.8593	-3.8593	5.3157	5.3157	5.3157	90.0	90.0	90.0
L1_2--AuCu3	box	-3.8493	-3.8493	3.3413	3.3413	3.3413	90.0	90.0	90.0
A15--Cr3Si	box	-3.8284	-3.8284	4.2386	4.2386	4.2386	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-849536	dynamic	-4.0098	-4.0098	19.0887	2.8695	5.1551	90.0	94.4	90.0
mp-754800	dynamic	-4.0098	-4.0098	19.0885	2.8697	5.1549	90.0	94.4	90.0
mp-656887	dynamic	-3.9074	-3.9074	5.6541	8.2386	2.9842	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1094082	dynamic	-4.298	-4.298	3.805	3.805	3.805	90.0	90.0	90.0
mp-1094082	box	-3.8507	-3.8507	3.8313	3.8313	3.8313	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1094096	dynamic	-4.1683	-4.1683	4.0669	4.0669	4.0669	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1094094	box	-3.2132	-3.2132	4.5628	4.5628	4.5628	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-754806	dynamic	-4.0371	-4.0371	5.0758	8.7875	5.0129	90.0	109.6	90.0
mp-754806	static	-4.0124	-4.0124	5.0763	8.9526	5.014	90.0	108.8	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mvc-2602	static	-3.8677	-3.8677	2.8762	9.0683	19.1329	90.0	90.0	90.0
mp-1046095	static	-3.867	-3.867	2.8765	9.0671	19.139	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-767815	dynamic	-4.0391	-4.0391	5.0614	5.8268	8.7695	89.5	84.5	73.0
mp-766450	dynamic	-4.0391	-4.0391	5.0621	5.8291	8.7676	89.4	84.5	73.0
mp-766450	static	-4.0241	-4.0241	5.0963	5.8651	8.749	89.3	85.0	73.0
mp-767815	box	-2.9299	-2.9299	5.3559	5.6933	9.1655	91.4	93.0	105.7

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-656884	dynamic	-4.2291	-4.2291	5.2303	5.9034	6.8779	104.7	99.0	106.6
mp-656884	static	-4.0468	-4.0468	5.0653	5.8621	6.583	102.9	97.9	107.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1045896	static	-3.8325	-3.8325	9.0693	2.8887	17.7516	90.0	99.6	90.0
mvc-2316	static	-3.8324	-3.8324	9.0658	2.8895	17.7394	90.0	99.3	90.0
mp-1045896	box	-2.8428	-2.8428	7.3051	3.3709	17.4637	90.0	98.5	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	-4.3305	-4.3305	2.4874	2.4874	2.4874	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-4.3037	-4.3037	4.6264	4.6264	4.6264	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-4.3036	-4.3036	4.6245	4.6245	4.6245	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-4.0966	-4.0966	4.1579	4.1579	4.1579	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-4.0965	-4.0965	4.147	4.147	4.147	90.0	90.0	90.0
B2--CsCl	box	-3.3146	-3.3146	2.5212	2.5212	2.5212	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-3.2044	-3.2044	4.6583	4.6583	4.6583	90.0	90.0	90.0
B1--NaCl--rock-salt	box	-2.9366	-2.9366	4.22	4.22	4.22	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-634706	static	-3.8524	-3.8524	3.3307	3.3339	4.7136	90.0	90.0	90.0
mvc-6939	static	-3.7426	-3.7426	5.4749	5.8494	8.4612	90.0	90.0	90.0
mp-510753	dynamic	-3.7373	-3.7373	3.2988	3.2988	8.753	90.0	90.0	120.0
mp-35925	dynamic	-3.737	-3.737	3.2988	3.2988	28.3477	90.0	90.0	120.0
mp-543096	dynamic	-3.7367	-3.7367	3.2982	3.2982	8.6369	90.0	90.0	120.0
mvc-6929	dynamic	-3.7367	-3.7367	3.2991	3.2991	17.7053	90.0	90.0	120.0
mp-25210	dynamic	-3.7299	-3.7299	3.2994	3.2994	11.7797	90.0	90.0	120.0
mp-1042045	static	-3.6466	-3.6466	10.1038	5.7329	19.3964	90.0	99.0	90.0
mvc-6822	static	-3.6465	-3.6465	10.104	5.7329	19.3967	90.0	99.0	90.0
mp-25206	static	-3.6062	-3.6062	2.9791	4.8608	6.9393	90.0	90.0	90.0
mvc-10289	static	-3.5433	-3.5433	5.9454	5.9473	13.8561	89.8	89.9	60.1
mvc-6477	static	-3.5329	-3.5329	2.924	9.3167	9.4536	90.0	90.0	90.0
mp-25428	static	-3.4582	-3.4582	8.3167	8.3167	8.3167	90.0	90.0	90.0
C1--CaF2--fluorite	box	-2.7998	-2.7998	4.7222	4.7222	4.7222	90.0	90.0	90.0
mvc-6822	box	-2.6479	-2.6479	10.2648	5.7172	19.8125	90.0	99.1	90.0
mvc-13696	box	-2.6162	-2.6162	5.9061	5.9061	14.372	90.0	90.0	120.0
mvc-12574	box	-2.5692	-2.5692	3.0175	7.2485	7.3046	87.3	78.1	78.0
mvc-12901	box	-2.5659	-2.5659	8.8783	2.9107	10.6921	90.0	90.0	90.0
mp-1047762	box	-2.5535	-2.5535	2.7921	10.1806	9.4834	90.0	90.0	90.0
mp-1041980	box	-2.4998	-2.4998	3.0536	5.2863	10.3045	90.0	90.4	90.0
mp-25595	box	-2.4995	-2.4995	8.4235	8.4235	8.4235	90.0	90.0	90.0
mp-25428	box	-2.4995	-2.4995	8.4487	8.4487	8.4487	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	box	-2.2289	-2.2289	3.8519	3.8519	3.8519	90.0	90.0	90.0
L1_2--AuCu3	box	-2.0541	-2.0541	3.1712	3.1712	3.1712	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-20034	dynamic	-2.5929	-2.5929	8.6421	6.9444	3.496	90.0	102.5	90.0
mp-12957	dynamic	-2.5887	-2.5887	10.5567	6.9694	4.8576	90.0	115.6	90.0
mp-973916	dynamic	-2.5887	-2.5887	10.4505	6.974	4.7515	90.0	115.8	90.0
oqmd-6836	dynamic	-2.5819	-2.5819	2.7605	3.782	5.6306	90.0	90.0	90.0
oqmd-6836	static	-2.5819	-2.5819	2.7594	3.7806	6.9057	90.0	90.0	90.0
mp-611836	dynamic	-2.5819	-2.5819	5.5916	3.5343	4.0361	90.0	120.4	90.0
A7--alpha-As	dynamic	-2.5819	-2.5819	2.4099	2.4099	8.3596	90.0	90.0	120.0
mp-1009490	dynamic	-2.5819	-2.5819	4.7259	4.7309	4.3674	90.0	117.4	90.0
mp-607540	dynamic	-2.5819	-2.5819	3.0038	3.7801	7.4154	90.0	90.0	90.0
A7--alpha-As	static	-2.5819	-2.5819	2.4115	2.4115	11.0662	90.0	90.0	120.0
mp-1091399	dynamic	-2.5819	-2.5819	4.1135	4.1135	8.8548	90.0	90.0	90.0
oqmd-20846	dynamic	-2.5819	-2.5819	2.4488	2.4488	6.6421	90.0	90.0	120.0
oqmd-1214730	dynamic	-2.5819	-2.5819	3.2175	3.2639	6.1775	90.0	90.0	90.0
oqmd-1214730	static	-2.5819	-2.5819	3.2173	3.2637	6.4302	90.0	90.0	90.0
oqmd-20846	static	-2.5819	-2.5819	2.4486	2.4486	6.859	90.0	90.0	120.0
A7--alpha-As	dynamic	-2.5819	-2.5819	2.4126	2.4126	10.1563	90.0	90.0	120.0
oqmd-3747	static	-2.5819	-2.5819	3.9563	2.6019	3.8599	90.0	113.5	90.0
oqmd-3747	dynamic	-2.5819	-2.5819	3.958	2.603	3.5974	90.0	115.4	90.0
A7--alpha-As	dynamic	-2.5819	-2.5819	3.3469	3.3469	10.5807	90.0	90.0	120.0
A7--alpha-As	static	-2.5819	-2.5819	3.3464	3.3464	10.9727	90.0	90.0	120.0
A7--alpha-As	static	-2.5819	-2.5819	2.4089	2.4089	11.044	90.0	90.0	120.0
A7--alpha-As	dynamic	-2.5819	-2.5819	2.4101	2.4101	8.6948	90.0	90.0	120.0
A7--alpha-As	static	-2.5819	-2.5819	2.4086	2.4086	10.6352	90.0	90.0	120.0
oqmd-114511	static	-2.5819	-2.5819	3.8602	2.6326	3.932	90.0	111.9	90.0
mp-1066100	static	-2.5819	-2.5819	2.5245	2.5245	7.8332	90.0	90.0	120.0
oqmd-114511	dynamic	-2.5819	-2.5819	3.8618	2.6331	3.7741	90.0	113.7	90.0
oqmd-47818	static	-2.5819	-2.5819	3.9491	2.5679	3.938	90.0	110.8	90.0
oqmd-47818	dynamic	-2.5819	-2.5819	3.9501	2.5686	3.7348	90.0	112.0	90.0
mp-1009490	static	-2.5819	-2.5819	4.7247	4.7297	4.55	90.0	116.2	90.0
mp-1065697	dynamic	-2.5819	-2.5819	3.3908	5.1085	2.3273	90.0	90.0	90.0
mp-1066100	dynamic	-2.5819	-2.5819	2.5251	2.5251	7.3958	90.0	90.0	120.0
oqmd-1214819	dynamic	-2.448	-2.448	9.2808	9.2808	9.2808	90.0	90.0	90.0
mp-1180064	dynamic	-2.2767	-2.2767	5.5713	5.6488	6.2208	89.6	86.8	89.2
mp-560602	dynamic	-2.0613	-2.0613	5.9078	7.2086	9.0553	90.0	90.0	90.0
mp-1102442	dynamic	-2.055	-2.055	5.2349	5.2349	6.5962	90.0	90.0	90.0
oqmd-9092	static	-2.0485	-2.0485	6.1319	6.5354	7.5446	90.0	90.0	90.0
mp-560602	box	-2.0382	-2.0382	6.1469	7.5832	8.5175	90.0	90.0	90.0
oqmd-9092	box	-2.0382	-2.0382	5.9283	6.4223	7.4919	90.0	90.0	90.0
oqmd-1215888	box	-1.5846	-1.5846	2.8445	2.8445	3.3601	90.0	90.0	120.0
A4--C--dc	static	-1.1097	-1.1097	3.7627	3.7627	3.7627	90.0	90.0	90.0
A7--alpha-As	box	-0.966	-0.966	2.5469	2.5469	6.6352	90.0	90.0	120.0
mp-1058623	static	-0.6275	-0.6275	1.606	4.6154	5.7016	90.0	90.0	90.0
mp-1056831	static	-0.6275	-0.6275	3.0957	1.606	4.7144	90.0	102.6	90.0
mp-1056059	static	-0.5627	-0.5627	1.7595	1.7595	3.0898	90.0	90.0	90.0
A5--beta-Sn	box	-0.5493	-0.5493	3.6232	3.6232	1.7469	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-0.5326	-0.5326	1.8228	1.8228	1.8228	90.0	90.0	90.0
A15--beta-W	box	-0.5167	-0.5167	3.4189	3.4189	3.4189	90.0	90.0	90.0
A2--W--bcc	box	-0.4868	-0.4868	2.1516	2.1516	2.1516	90.0	90.0	90.0
A3--Mg--hcp	box	-0.4374	-0.4374	1.9056	1.9056	3.1244	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-0.437	-0.437	1.9069	1.9069	6.2409	90.0	90.0	120.0
A1--Cu--fcc	static	-0.4366	-0.4366	2.6987	2.6987	2.6987	90.0	90.0	90.0
oqmd-1214908	box	-0.4188	-0.4188	5.5575	5.5575	5.5575	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.0	0.0	3.0949	3.0949	3.0949	90.0	90.0	90.0
A2--W--bcc	dynamic	0.0	0.0	2.4397	2.4397	2.4397	90.0	90.0	90.0
A15--beta-W	box	0.0	0.0	4.696	4.696	4.696	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:

125.815	66.749	54.007	-0.0	0.0	0.0
61.797	130.766	54.008	-0.0	-0.0	0.0
54.011	54.011	132.759	0.0	0.0	-0.0
0.0	-0.0	0.0	26.752	-0.0	0.0
-0.0	-0.0	-0.0	0.0	26.751	0.0
0.0	-0.0	-0.0	0.0	0.0	29.533

Prototype:

a₀:

strain:

Download raw data

Cij in GPa:

267.367	116.154	116.154	0.0	0.0	-0.0
116.154	267.367	116.154	0.0	0.0	-0.0
116.154	116.154	267.367	0.0	0.0	-0.0
-0.0	-0.0	-0.0	45.676	0.0	-0.0
-0.0	-0.0	0.0	0.0	45.676	-0.0
-0.0	-0.0	-0.0	0.0	0.0	45.675

88.847	36.937	37.158	-4.561	-0.0	-0.0
36.937	88.847	37.158	4.56	-0.0	-0.0
36.271	36.271	96.792	-0.0	-0.0	-0.0
-4.561	4.561	0.0	24.964	-0.0	-0.0
-0.0	0.0	-0.0	-0.001	24.964	-4.561
-0.0	0.0	-0.0	-0.001	-4.561	25.955

130.767	61.797	54.008	0.0	0.0	0.0
66.749	125.815	54.008	0.0	-0.0	0.0
54.011	54.011	132.76	0.0	0.0	-0.0
0.0	-0.0	0.0	26.751	0.0	0.0
-0.0	0.0	0.0	0.0	26.751	0.0
-0.0	0.0	-0.0	0.0	0.0	29.533

125.814	66.749	54.008	0.0	0.0	-0.0
66.748	125.814	54.008	-0.0	-0.0	-0.0
54.01	54.01	132.759	-0.0	-0.0	-0.0
-0.0	0.0	-0.0	26.751	-0.0	0.0
0.0	-0.0	-0.0	-0.0	26.751	-0.0
0.0	-0.0	0.0	-0.0	0.0	29.533

88.846	36.937	37.158	-4.561	-0.0	-0.0
36.937	88.846	37.158	4.561	0.0	-0.0
36.271	36.271	96.791	0.0	-0.0	-0.0
-4.561	4.561	-0.0	24.964	-0.0	0.0
0.0	0.0	-0.0	0.0	24.964	-4.561
0.0	-0.0	0.0	0.0	-4.561	25.955

771.653	689.648	689.648	-0.0	-0.0	0.0
689.648	771.654	689.648	0.0	-0.0	-0.0
689.648	689.648	771.653	-0.0	-0.0	0.0
-0.0	-0.0	0.0	-24.988	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	-24.988	0.0
-0.0	0.0	-0.0	-0.0	-0.0	-24.988

771.657	689.65	689.65	0.0	-0.0	0.0
689.65	771.657	689.65	0.0	-0.0	0.0
689.65	689.65	771.657	0.0	0.0	-0.0
0.0	0.001	0.001	-24.988	0.0	0.0
0.001	0.0	0.001	0.0	-24.988	0.0
0.001	0.001	0.0	-0.0	-0.0	-24.988

771.65	689.646	689.646	-0.0	0.0	-0.0
689.646	771.65	689.646	-0.0	0.0	-0.0
689.646	689.646	771.65	0.0	0.0	-0.0
-0.0	-0.001	-0.001	-24.988	0.0	-0.0
-0.001	-0.0	-0.001	-0.0	-24.988	-0.0
-0.001	-0.001	-0.0	-0.0	0.0	-24.988

42.398	18.815	26.806	0.0	-0.0	-0.0
18.815	42.398	26.806	0.0	0.0	0.0
27.882	27.882	73.488	0.0	0.0	-0.0
0.0	-0.0	0.0	25.686	0.0	0.0
0.0	-0.0	-0.0	0.0	25.685	-0.0
0.0	0.0	-0.0	0.0	-0.0	16.892

58.636	23.781	29.617	-0.0	-0.0	0.0
23.781	58.636	29.617	-0.0	0.0	0.0
30.195	30.195	74.102	-0.0	0.0	-0.0
-0.0	0.0	-0.0	25.686	0.0	0.0
-0.0	0.0	0.0	-0.0	25.686	0.0
0.0	-0.0	0.0	-0.0	-0.0	16.892

40.44	24.53	27.304	0.0	-0.0	-0.0
24.53	40.44	27.304	0.0	0.0	-0.0
30.195	30.195	74.102	0.0	-0.0	-0.0
-0.0	0.0	0.0	25.686	0.0	-0.0
0.0	-0.0	0.0	0.0	25.686	-0.0
0.0	0.0	-0.0	0.0	-0.0	16.892

-327.919	-346.3	-48.211	0.0	0.0	0.0
-346.3	-327.919	-48.211	0.0	0.0	0.0
28.447	28.447	69.608	0.0	0.0	0.0
-367.336	-367.335	-74.895	11.131	0.0	0.0
-367.335	-367.336	-74.895	0.0	11.131	0.0
-367.286	-367.286	-74.885	-0.0	0.0	14.545

57.545	20.194	28.447	-0.0	0.0	-0.0
20.194	57.545	28.447	-0.0	0.0	0.0
393.961	393.961	144.132	-0.0	-0.0	-0.0
367.336	367.335	74.895	11.131	-0.0	-0.0
367.336	367.336	74.896	-0.0	11.131	-0.0
367.286	367.286	74.885	0.0	-0.0	14.545

76.096	57.715	34.163	-0.0	-0.0	0.0
57.715	76.096	34.163	-0.0	-0.0	0.0
63.403	63.403	76.735	-0.0	-0.0	-0.0
0.0	0.0	-0.0	25.044	-0.0	-0.0
-0.0	0.0	-0.0	-0.0	25.044	0.0
36.729	36.729	7.489	0.0	-0.0	14.545

130.701	-345.676	-354.428	101.741	87.751	260.483
64.123	141.193	64.482	-3.735	-0.942	3.101
68.084	64.487	146.426	0.107	1.188	0.371
-8.807	-183.646	-420.238	193.198	152.361	30.86
-5.621	-179.651	-421.338	164.78	182.802	29.074
-0.661	3.102	0.305	-0.933	-2.598	35.079

133.15	63.569	67.954	-1.112	-0.358	-6.685
62.681	300.057	477.022	-169.343	-151.351	-26.55
68.084	64.487	146.426	0.108	1.189	0.371
-146.677	382.247	419.176	-229.81	-222.291	-183.454
9.666	182.827	422.056	-166.358	-123.498	-29.703
-0.661	3.102	0.305	-0.933	-2.598	35.079

113.794	36.292	16.394	15.166	15.747	-2.894
58.96	73.232	16.558	5.848	8.32	31.305
68.084	64.487	146.426	0.107	1.189	0.371
-0.223	-43.249	-39.618	36.045	10.105	26.907
18.959	-36.339	-39.791	24.735	48.158	19.398
-0.661	3.101	0.305	-0.934	-2.598	35.079

133.15	63.569	67.953	-1.112	-0.358	-6.685
55.84	137.004	97.453	-20.297	-13.492	-0.094
57.269	97.952	153.614	-8.905	-8.833	-25.298
-4.624	37.005	43.208	15.065	-7.323	-25.825
2.784	19.675	42.496	-17.325	14.416	-3.251
-0.224	21.08	41.716	-15.169	-17.422	25.343

144.075	70.321	67.307	0.417	-8.524	-0.01
162.608	-119.055	-171.019	51.622	-179.437	-172.658
555.851	130.079	68.896	24.796	-194.92	63.586
62.992	-275.713	97.551	53.029	-105.83	19.641
496.543	72.681	-44.639	24.36	-169.575	64.405
501.131	72.045	-45.113	23.074	-196.4	89.511

-389.212	-9.672	104.926	-22.069	189.584	-61.802
68.953	151.619	64.794	-0.362	-0.149	1.027
66.29	65.365	148.763	5.095	-0.317	1.704
-101.26	251.265	231.311	-23.806	181.454	172.081
-101.718	249.972	231.027	-50.702	208.69	171.658
-495.303	-73.009	47.154	-20.325	195.702	-36.273

110.423	88.056	81.456	-6.165	12.732	17.229
68.953	151.619	64.794	-0.362	-0.149	1.026
66.29	65.365	148.763	5.096	-0.317	1.704
-10.34	26.41	25.497	23.406	19.715	17.741
-27.157	8.595	19.643	15.618	16.757	-16.102
2.021	1.018	1.605	-0.301	-1.302	38.365

144.076	70.321	67.307	0.417	-8.524	-0.01
68.953	151.619	64.794	-0.362	-0.149	1.026
62.2	58.85	111.275	2.331	2.152	2.665
4.95	2.195	2.282	23.498	0.663	1.691
2.947	0.625	0.743	2.928	24.728	2.044
4.456	-1.92	-0.996	0.273	-0.297	26.255

119.695	65.525	60.845	-1.417	-3.527	1.733
60.279	132.294	59.575	-1.361	2.04	0.401
56.926	60.438	127.854	2.123	4.101	2.703
-1.254	3.942	4.933	28.13	3.552	2.318
-2.544	-0.223	-0.317	1.484	36.687	0.776
2.324	2.833	-4.755	-1.831	-1.122	22.144

140.907	70.799	72.154	-0.973	4.223	5.198
372.916	56.963	185.773	143.098	483.986	-700.04
981.48	-796.851	31.799	964.068	655.381	-1709.482
306.573	-84.218	116.081	178.022	482.589	-697.948
532.466	-57.708	-69.739	416.339	539.628	-979.999
921.133	-859.242	-74.021	966.851	654.554	-1680.909

-180.263	146.685	-55.311	-144.394	-480.626	703.873
-187.108	740.993	525.073	-845.418	-592.201	1099.376
-173.437	121.28	-194.677	-258.669	-493.296	755.881
-1.372	-4.38	-6.414	39.052	0.095	1.798
2.171	1.94	0.952	0.095	41.597	-0.847
-532.37	60.314	68.769	-414.571	-514.529	1003.437

195.999	-21.907	50.766	95.589	66.776	-168.242
130.971	34.708	41.5	82.782	60.187	-146.473
72.208	69.845	150.219	-6.415	0.953	-0.17
30.347	-11.258	7.284	48.089	48.216	-68.788
91.976	-82.102	-7.39	96.161	89.481	-171.222
24.263	-63.229	-45.75	84.532	59.94	-85.255

74.538	125.887	105.471	-87.316	-60.029	112.69
35.276	146.118	52.781	-15.715	-46.95	68.985
72.208	69.845	150.218	-6.415	0.953	-0.17
-23.11	4.346	-33.47	-1.671	-48.724	75.806
-52.448	8.975	6.08	-40.8	-26.348	96.504
-0.001	-1.047	0.133	1.45	1.036	40.314

109.012	59.978	62.686	2.545	4.201	-3.258
62.894	116.256	63.159	1.855	5.72	-7.585
68.574	63.922	133.006	-3.287	3.443	-6.194
-1.372	-4.379	-6.415	39.052	0.095	1.798
3.311	0.858	-0.318	1.456	39.87	-7.549
-0.001	-1.047	0.133	1.45	1.036	40.314

100.108	65.013	65.97	-6.336	-3.452	11.861
62.556	138.115	63.393	-2.725	-3.687	6.309
57.856	66.743	110.285	-10.355	-7.543	10.647
-2.165	-1.265	-6.21	21.602	-4.571	7.761
-2.782	2.532	-2.574	-1.478	30.582	6.669
-5.871	0.286	0.485	-3.14	-5.216	35.302

141.728	65.827	65.222	-0.257	5.11	-0.443
423.833	-129.322	-621.969	-455.689	134.886	-477.062
644.95	-31.352	-829.841	-219.85	12.876	-146.085
585.04	-85.086	-946.081	-195.827	9.248	-145.977
585.441	-85.472	-943.154	-219.916	35.203	-147.151
171.516	420.084	-384.71	-146.513	39.619	-180.361

-62.087	-368.839	443.536	147.048	-33.728	210.151
-526.973	193.31	1000.118	218.92	-10.482	142.915
-748.585	127.118	1342.689	297.471	126.456	528.791
-587.626	82.63	946.259	243.411	-9.688	146.2
-371.445	233.43	676.17	460.742	-114.842	471.599
-589.916	80.919	945.837	219.765	-9.478	173.719

95.868	13.723	96.557	15.745	0.06	20.215
-28.589	113.373	153.783	25.876	-22.488	57.99
65.083	63.373	148.49	0.301	1.692	-1.133
-0.136	-0.912	0.301	36.25	-0.474	-0.559
-38.331	24.86	63.738	47.614	6.246	47.316
-4.173	-4.72	-1.059	-0.58	1.718	39.321