× 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.

2019--Plummer-G-Tucker-G-J--Ti-Al-C

Citation: G. Plummer, and G.J. Tucker (2019), "Bond-order potentials for the Ti₃AlC₂ and Ti₃SiC₂ MAX phases", Physical Review B, 100(21), 214114. DOI: 10.1103/physrevb.100.214114.

Abstract: Bond-order potentials have been developed for the Ti₃AlC₂ and Ti₃SiC₂ MAX phases within the Tersoff formalism. Parameters were determined by independently considering each interatomic interaction present in the system and fitting them to the relevant structural, elastic, and defect properties for a number of unary, binary, and ternary structures. A number of material properties, including those not used in the fitting procedure, are reproduced with a high degree of accuracy when compared to experiment and ab initio calculations. Additionally, well-documented MAX phase behaviors such as plastic anisotropy and kinking nonlinear elasticity are demonstrated to be captured by the potentials. As a first highly accurate atomistic model for MAX phases, these potentials provide the opportunity to study some of the fundamental mechanisms behind unique MAX phase properties. Additionally, the fitting procedure employed is highly transferable and should be applicable to numerous other MAX phases.

Notes: This potential was designed for the study of MAX phases. In comparison to 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C, this parameterization of Ti₃AlC₂ is more suitable for studies of irradiation tolerance rather than deformation.

LAMMPS pair_style tersoff (2019--Plummer-G--Ti-Al-C--LAMMPS--ipr1)

See Computed Properties
Notes: This file was taken from the supplementary material of the associated paper and posted with Gabriel Plummer's permission.
File(s):

TACBOP.tersoff

Implementation Information

This page displays computed properties for the 2019--Plummer-G--Ti-Al-C--LAMMPS--ipr1 implementation of the 2019--Plummer-G-Tucker-G-J--Ti-Al-C potential. Computed values for other implementations can be seen by clicking on the links below:

2019--Plummer-G--Ti-Al-C--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

2019--Plummer-G--Ti-Al-C--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2019--Plummer-G--Ti-Al-C--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

2019--Plummer-G--Ti-Al-C--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	-3.3698	-3.3698	4.0416	4.0416	4.0416	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-3.3596	-3.3596	2.8468	2.8468	9.4209	90.0	90.0	120.0
oqmd-1216017	static	-3.3564	-3.3564	2.8436	2.8436	21.2552	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.3502	-3.3502	2.8375	2.8375	4.7486	90.0	90.0	120.0
A3--Mg--hcp	box	-3.3502	-3.3502	2.8374	2.8374	4.7486	90.0	90.0	120.0
oqmd-1214770	dynamic	-3.3047	-3.3047	9.9309	9.9309	9.9309	90.0	90.0	90.0
A15--beta-W	dynamic	-3.2934	-3.2934	5.1274	5.1274	5.1274	90.0	90.0	90.0
oqmd-1214859	box	-3.2929	-3.2929	6.9826	6.9826	6.9826	90.0	90.0	90.0
oqmd-1214770	box	-3.29	-3.29	9.9552	9.9552	9.9552	90.0	90.0	90.0
A2--W--bcc	dynamic	-3.2666	-3.2666	3.2287	3.2287	3.2287	90.0	90.0	90.0
mp-1244953	dynamic	-3.2529	-3.2529	12.0066	12.037	12.2844	85.4	86.1	80.6
mp-1245129	dynamic	-3.2485	-3.2485	11.5928	12.0596	12.6019	93.7	91.7	96.2
oqmd-1214681	dynamic	-3.2478	-3.2478	4.2967	7.4148	4.8881	90.0	90.0	90.0
mp-1245152	dynamic	-3.2388	-3.2388	11.8794	11.9322	12.4023	92.0	96.1	91.8
mp-1245307	dynamic	-3.2379	-3.2379	11.9868	12.0915	12.1361	90.4	91.9	93.2
mp-1245067	dynamic	-3.2322	-3.2322	11.8347	12.2544	12.3441	93.2	92.3	97.7
mp-1245129	box	-3.2184	-3.2184	11.7283	12.1176	12.4328	93.4	92.6	96.4
mp-1244953	box	-3.2157	-3.2157	12.0449	12.0814	12.2985	86.4	80.8	87.5
mp-1245307	box	-3.2108	-3.2108	11.9756	12.1506	12.1594	90.6	94.1	92.4
mp-1245152	box	-3.2105	-3.2105	11.9486	12.1535	12.2244	92.4	91.7	96.3
mp-1245067	box	-3.1967	-3.1967	11.9351	12.2115	12.3183	92.3	93.3	97.5
oqmd-1215037	box	-3.1853	-3.1853	2.841	4.8176	10.5642	90.0	90.0	90.0
A5--beta-Sn	static	-3.1102	-3.1102	5.3425	5.3425	2.5998	90.0	90.0	90.0
A4--C--dc	dynamic	-3.0879	-3.0879	5.6896	5.6896	5.6896	90.0	90.0	90.0
oqmd-1214681	box	-2.9776	-2.9776	4.8566	11.1228	2.9052	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-2.96	-2.96	2.7866	2.7866	2.7866	90.0	90.0	90.0
mp-1239196	box	-2.9316	-2.9316	4.0408	4.0408	11.1633	90.0	90.0	90.0
A7--alpha-As	box	-2.8048	-2.8048	3.6453	3.6453	10.558	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-1217111	box	-3.3043	-3.3043	4.4507	4.4507	12.403	90.0	90.0	90.0
mp-1217111	dynamic	-3.2879	-3.2879	4.029	4.029	15.1669	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	-5.0216	-5.0216	5.5629	5.5629	5.5629	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.7318	-3.7318	6.1343	6.1343	6.1343	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-567705	dynamic	-3.3154	-3.3154	4.0259	4.0259	22.7088	90.0	90.0	90.0
mp-11809	static	-3.3105	-3.3105	4.034	11.2567	4.0395	90.0	90.0	90.0
mp-567705	box	-3.3069	-3.3069	4.0265	4.0265	22.5906	90.0	90.0	90.0
mp-11809	box	-3.3069	-3.3069	4.0209	11.3401	4.0211	90.0	90.0	90.0
oqmd-18487	box	-3.3064	-3.3064	4.025	4.025	22.604	90.0	90.0	90.0
oqmd-18195	box	-3.3059	-3.3059	4.0195	11.3474	4.019	90.0	90.0	90.0
C1--CaF2--fluorite	static	-2.7912	-2.7912	6.0261	6.0261	6.0261	90.0	90.0	90.0
oqmd-1231523	box	-2.0911	-2.0911	5.3026	5.3026	4.4809	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-425601	dynamic	-3.7486	-3.7486	4.7329	4.7329	26.1842	90.0	90.0	120.0
oqmd-425601	box	-3.7449	-3.7449	4.7352	4.7352	26.2389	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)
A15--Cr3Si	static	-4.0709	-4.0709	4.8796	4.8796	4.8796	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.0403	-4.0403	3.9027	3.9027	3.9027	90.0	90.0	90.0
D0_3--BiF3	static	-3.9697	-3.9697	6.1432	6.1432	6.1432	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-1217027	dynamic	-3.3099	-3.3099	2.8084	4.6311	4.8356	90.0	90.0	90.0
mp-1217027	box	-3.3086	-3.3086	2.8075	4.632	4.8334	90.0	90.0	90.0
oqmd-18722	dynamic	-3.2048	-3.2048	3.9902	3.9902	7.8661	90.0	90.0	90.0
oqmd-323620	dynamic	-3.1878	-3.1878	5.5929	5.5929	4.6376	90.0	90.0	120.0
oqmd-323620	box	-3.1852	-3.1852	5.597	5.597	4.6335	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-3.1721	-3.1721	3.9765	3.9765	3.9765	90.0	90.0	90.0
mp-542915	box	-3.1495	-3.1495	4.4402	4.4402	6.2423	90.0	90.0	90.0
D0_3--BiF3	static	-3.1495	-3.1495	6.267	6.267	6.267	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.1194	-3.1194	4.9882	4.9882	4.9882	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-1208324	dynamic	-3.2502	-3.2502	5.9838	5.9838	18.1049	90.0	90.0	90.0
mp-1208324	box	-3.246	-3.246	5.9779	5.9779	18.1532	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-753871	dynamic	-3.9021	-3.9021	7.3756	7.3756	4.6061	90.0	90.0	120.0
oqmd-753871	box	-3.8887	-3.8887	7.3929	7.3929	4.6185	90.0	90.0	120.0
oqmd-753883	dynamic	-3.783	-3.783	7.3676	7.3676	4.5319	90.0	90.0	120.0
oqmd-753883	box	-3.7604	-3.7604	7.3953	7.3953	4.5046	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-1217081	dynamic	-3.4205	-3.4205	4.4346	4.4346	6.1715	90.0	90.0	90.0
mp-1217092	dynamic	-3.3552	-3.3552	3.9141	3.975	7.9356	90.0	90.0	90.0
mp-1217081	box	-3.3535	-3.3535	4.0148	4.0148	7.5329	90.0	90.0	90.0
mp-1217092	box	-3.35	-3.35	3.9615	3.9866	7.7809	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
B3--ZnS--cubic-zinc-blende	dynamic	-6.1632	-6.1632	4.5605	4.5605	4.5605	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-5.5584	-5.5584	4.4717	4.4717	4.4717	90.0	90.0	90.0
B2--CsCl	dynamic	-5.2173	-5.2173	2.8107	2.8107	2.8107	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	-5.9888	-5.9888	4.7756	4.7756	4.7756	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	-4.2907	-4.2907	5.8714	5.8714	5.8714	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	-5.5803	-5.5803	4.9636	4.9636	4.9636	90.0	90.0	90.0
A15--Cr3Si	box	-5.2646	-5.2646	4.2758	4.2758	4.2758	90.0	90.0	90.0
L1_2--AuCu3	static	-4.6654	-4.6654	3.1468	3.1468	3.1468	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	-4.4974	-4.4974	5.9558	5.9558	5.9558	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-753882	dynamic	-3.8288	-3.8288	2.8454	4.6011	9.6735	90.0	90.0	90.0
oqmd-753882	box	-3.7884	-3.7884	2.858	4.6555	9.6699	90.0	90.0	90.0
oqmd-753897	dynamic	-3.7601	-3.7601	5.6454	4.6057	7.2966	90.0	101.2	90.0
oqmd-753889	dynamic	-3.7504	-3.7504	4.4677	10.8025	4.9573	90.0	90.0	90.0
oqmd-753880	dynamic	-3.7502	-3.7502	5.5395	5.5395	4.5665	90.0	90.0	120.0
oqmd-753876	dynamic	-3.7495	-3.7495	5.5913	4.5826	7.385	90.0	101.0	90.0
oqmd-753880	box	-3.7446	-3.7446	5.5397	5.5397	4.5676	90.0	90.0	120.0
mp-1217008	dynamic	-3.7394	-3.7394	2.8023	2.8023	4.4685	90.0	90.0	120.0
oqmd-327581	dynamic	-3.7388	-3.7388	2.8037	2.8037	13.3951	90.0	90.0	120.0
oqmd-753898	dynamic	-3.7352	-3.7352	4.5711	5.5088	4.8439	90.0	90.0	90.0
oqmd-753868	dynamic	-3.7345	-3.7345	5.5888	14.5397	4.5978	90.0	90.0	90.0
oqmd-753876	box	-3.7197	-3.7197	5.6097	4.6171	7.3466	90.0	101.2	90.0
oqmd-753870	dynamic	-3.7096	-3.7096	5.5746	4.5472	7.3503	90.0	101.0	90.0
oqmd-753889	box	-3.6997	-3.6997	4.4938	10.7672	4.9739	90.0	90.0	90.0
oqmd-753873	dynamic	-3.6847	-3.6847	4.5553	5.6101	9.6	90.0	90.0	90.0
oqmd-753897	box	-3.6821	-3.6821	5.6359	4.6978	7.3072	90.0	101.2	90.0
oqmd-753870	box	-3.6705	-3.6705	5.7572	4.5343	7.1796	90.0	101.3	90.0
B2--CsCl	dynamic	-3.6625	-3.6625	3.1072	3.1072	3.1072	90.0	90.0	90.0
oqmd-753872	dynamic	-3.6536	-3.6536	4.5533	8.2762	4.8306	90.0	90.0	90.0
oqmd-753888	box	-3.6533	-3.6533	5.4695	4.8561	4.6614	90.0	90.0	90.0
oqmd-753874	dynamic	-3.6471	-3.6471	4.5515	11.0487	4.8405	90.0	90.0	90.0
oqmd-753875	box	-3.6465	-3.6465	4.5676	13.8872	4.8382	90.0	90.0	90.0
oqmd-753873	box	-3.644	-3.644	4.5577	5.5741	9.7582	90.0	90.0	90.0
oqmd-753894	box	-3.6349	-3.6349	4.4568	8.3769	4.8513	90.0	90.0	90.0
oqmd-753878	box	-3.632	-3.632	4.5621	13.9457	4.8287	90.0	90.0	90.0
oqmd-753874	box	-3.6311	-3.6311	4.5639	11.0003	4.8488	90.0	90.0	90.0
oqmd-753872	box	-3.6248	-3.6248	4.5398	8.2591	4.8648	90.0	90.0	90.0
oqmd-753868	box	-3.6054	-3.6054	5.604	14.3707	4.7408	90.0	90.0	90.0
oqmd-753898	box	-3.5948	-3.5948	4.5697	5.9402	4.5702	90.0	90.0	90.0
oqmd-753881	box	-3.5544	-3.5544	4.8744	4.5081	5.4412	90.0	90.0	90.0
oqmd-1217571	box	-3.5269	-3.5269	4.5582	2.8202	4.7215	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-2.765	-2.765	5.0376	5.0376	5.0376	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-1.6934	-1.6934	5.8028	5.8028	5.8028	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-753893	dynamic	-4.0643	-4.0643	7.3975	4.5763	11.2018	90.0	100.9	90.0
oqmd-753869	dynamic	-4.063	-4.063	4.5417	8.3714	4.765	90.0	90.0	90.0
oqmd-753893	box	-4.0377	-4.0377	7.375	4.5783	11.2143	90.0	100.8	90.0
oqmd-753892	box	-4.0176	-4.0176	4.8545	4.8545	4.4504	90.0	90.0	120.0
oqmd-753869	box	-4.015	-4.015	4.5101	8.3829	4.8039	90.0	90.0	90.0
oqmd-753885	box	-3.9792	-3.9792	2.8481	4.6251	14.3432	90.0	90.0	90.0
oqmd-753879	dynamic	-3.9776	-3.9776	8.8553	4.5546	4.5507	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.6091	-3.6091	5.9175	5.9175	5.9175	90.0	90.0	90.0
mp-1008753	static	-3.0029	-3.0029	5.9277	5.9277	5.9277	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-1217072	dynamic	-4.2863	-4.2863	2.8624	2.8624	9.1726	90.0	90.0	120.0
mp-1217072	box	-4.2602	-4.2602	2.8701	2.8701	9.1237	90.0	90.0	120.0
A15--Cr3Si	dynamic	-4.2015	-4.2015	4.9375	4.9375	4.9375	90.0	90.0	90.0
oqmd-10598	dynamic	-4.1429	-4.1429	5.5668	5.5668	4.5155	90.0	90.0	120.0
mp-1823	box	-4.1419	-4.1419	5.5625	5.5625	4.5202	90.0	90.0	120.0
oqmd-753887	box	-4.1415	-4.1415	5.5619	5.5619	4.521	90.0	90.0	120.0
oqmd-10598	box	-4.1415	-4.1415	5.5619	5.5619	4.521	90.0	90.0	120.0
oqmd-753899	box	-4.1346	-4.1346	4.5064	5.5353	4.8334	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.1114	-4.1114	3.9345	3.9345	3.9345	90.0	90.0	90.0
oqmd-302536	dynamic	-4.0969	-4.0969	3.9334	3.9334	7.8354	90.0	90.0	90.0
D0_3--BiF3	static	-3.9359	-3.9359	6.2479	6.2479	6.2479	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-753884	static	-4.402	-4.402	4.8738	4.8738	4.5589	90.0	90.0	120.0
oqmd-753884	box	-4.4017	-4.4017	4.8755	4.8755	4.5566	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-568286	dynamic	-7.374	-7.374	2.5552	4.4257	8.0283	90.0	90.0	90.0
mp-568363	dynamic	-7.374	-7.374	2.5552	4.4257	8.1499	90.0	90.0	90.0
oqmd-589493	dynamic	-7.374	-7.374	2.5552	2.5552	28.9572	90.0	90.0	120.0
mp-632329	static	-7.374	-7.374	4.4257	2.5552	3.16	90.0	94.0	90.0
mp-632329	dynamic	-7.374	-7.374	4.4257	2.5552	3.1606	90.0	93.8	90.0
mp-569416	dynamic	-7.374	-7.374	2.5552	2.5552	57.3585	90.0	90.0	120.0
mp-606949	dynamic	-7.374	-7.374	2.5552	2.5552	31.983	90.0	90.0	120.0
A7--alpha-As	dynamic	-7.374	-7.374	2.5552	2.5552	10.2131	90.0	90.0	120.0
oqmd-1215937	dynamic	-7.374	-7.374	2.5552	2.5552	7.3725	90.0	90.0	120.0
oqmd-589491	dynamic	-7.374	-7.374	2.5552	2.5552	33.3584	90.0	90.0	120.0
mp-997182	dynamic	-7.374	-7.374	2.5552	2.5552	14.9976	90.0	90.0	120.0
mp-48	dynamic	-7.374	-7.374	2.5552	2.5552	7.8031	90.0	90.0	120.0
mp-1018088	dynamic	-7.374	-7.374	4.1726	4.1726	4.1726	90.0	90.0	90.0
mp-569304	dynamic	-7.374	-7.374	2.5552	2.5552	35.5669	90.0	90.0	120.0
oqmd-590101	dynamic	-7.374	-7.374	2.5552	2.5552	6.7965	90.0	90.0	120.0
oqmd-683820	static	-7.374	-7.374	2.5552	4.4257	6.7701	90.0	90.0	90.0
oqmd-589492	dynamic	-7.374	-7.374	2.5552	2.5552	53.4961	90.0	90.0	120.0
mp-568806	dynamic	-7.374	-7.374	2.5552	2.5552	3.83	90.0	90.0	120.0
mp-1040425	dynamic	-7.374	-7.374	2.5552	2.5552	19.9983	90.0	90.0	120.0
mp-990448	dynamic	-7.374	-7.374	2.5552	2.5552	9.9991	90.0	90.0	120.0
oqmd-683819	static	-7.374	-7.374	2.5552	4.4257	6.6509	90.0	90.0	90.0
oqmd-610551	static	-7.374	-7.374	2.5552	2.5552	3.5011	90.0	90.0	120.0
mp-937760	dynamic	-7.374	-7.374	2.5552	4.4257	7.98	90.0	90.0	90.0
oqmd-1214690	static	-7.374	-7.374	2.5552	4.4257	6.6767	90.0	90.0	90.0
A7--alpha-As	dynamic	-7.374	-7.374	2.5552	2.5552	12.0611	90.0	90.0	120.0
oqmd-589493	static	-7.374	-7.374	2.5552	2.5552	28.9535	90.0	90.0	120.0
mp-569567	dynamic	-7.3732	-7.3732	2.5213	2.5213	43.2321	90.0	90.0	120.0
oqmd-599490	dynamic	-7.3732	-7.3732	2.5213	2.5213	8.2347	90.0	90.0	120.0
oqmd-599489	static	-7.3732	-7.3732	2.5213	2.5213	4.1173	90.0	90.0	120.0
oqmd-599492	dynamic	-7.3732	-7.3732	2.5213	2.5213	16.4694	90.0	90.0	120.0
oqmd-599491	dynamic	-7.3732	-7.3732	2.5213	2.5213	12.352	90.0	90.0	120.0
A4--C--dc	dynamic	-7.3732	-7.3732	3.5657	3.5657	3.5657	90.0	90.0	90.0
mp-569517	dynamic	-7.3732	-7.3732	2.5213	2.5213	30.88	90.0	90.0	120.0
oqmd-599489	box	-7.3731	-7.3731	2.521	2.521	4.1186	90.0	90.0	120.0
mp-47	box	-7.3731	-7.3731	2.5209	2.5209	4.1187	90.0	90.0	120.0
mp-616440	box	-7.3726	-7.3726	2.5214	2.5214	16.4704	90.0	90.0	120.0
oqmd-599492	box	-7.3725	-7.3725	2.5212	2.5212	16.473	90.0	90.0	120.0
mp-611448	box	-7.3723	-7.3723	2.5213	2.5213	12.3541	90.0	90.0	120.0
oqmd-599491	box	-7.3723	-7.3723	2.5212	2.5212	12.355	90.0	90.0	120.0
mp-569567	box	-7.3722	-7.3722	2.5216	2.5216	43.2308	90.0	90.0	120.0
oqmd-599493	box	-7.3721	-7.3721	2.5213	2.5213	30.8866	90.0	90.0	120.0
mp-569517	box	-7.3721	-7.3721	2.5213	2.5213	30.8855	90.0	90.0	120.0
mp-611426	box	-7.372	-7.372	2.5212	2.5212	8.2369	90.0	90.0	120.0
oqmd-599490	box	-7.3718	-7.3718	2.5213	2.5213	8.2369	90.0	90.0	120.0
mp-1008374	dynamic	-7.2974	-7.2974	2.5166	7.9591	2.5595	90.0	90.0	90.0
mp-1008374	box	-7.2104	-7.2104	2.4962	8.0817	2.5551	90.0	90.0	90.0
mp-1078845	dynamic	-7.1049	-7.1049	4.2071	8.8067	2.541	90.0	90.0	90.0
mp-1078845	box	-7.0936	-7.0936	4.2245	8.8136	2.535	90.0	90.0	90.0
mp-1188817	dynamic	-7.0923	-7.0923	5.2703	5.2703	5.2703	90.0	90.0	90.0
oqmd-637443	box	-7.092	-7.092	5.2697	5.2697	5.2697	90.0	90.0	90.0
mp-1188817	box	-7.0919	-7.0919	5.2694	5.2694	5.2694	90.0	90.0	90.0
oqmd-610556	static	-7.05	-7.05	4.8975	5.2856	4.4734	90.0	90.0	90.0
oqmd-610557	box	-7.0127	-7.0127	4.8769	5.3068	4.5181	90.0	90.0	90.0
oqmd-610556	box	-7.0119	-7.0119	4.8742	5.3151	4.5182	90.0	90.0	90.0
mp-568410	box	-7.0091	-7.0091	4.8665	5.3378	4.5185	90.0	90.0	90.0
mp-683919	box	-6.9554	-6.9554	10.522	18.0501	18.618	90.0	90.0	90.0
oqmd-689315	box	-6.9272	-6.9272	10.4666	18.0792	18.6433	90.0	90.0	90.0
oqmd-637353	dynamic	-6.9272	-6.9272	4.3887	4.3887	2.5425	90.0	90.0	90.0
oqmd-637130	dynamic	-6.9196	-6.9196	9.0939	2.5588	4.1705	90.0	90.0	90.0
mp-667273	static	-6.917	-6.917	14.5767	14.5767	14.5767	90.0	90.0	90.0
oqmd-677227	static	-6.917	-6.917	14.6217	14.6217	14.6217	90.0	90.0	90.0
mp-1196583	static	-6.917	-6.917	14.8518	14.8518	14.8518	90.0	90.0	90.0
oqmd-637352	dynamic	-6.9168	-6.9168	9.1938	2.5591	4.1702	90.0	97.9	90.0
mp-1008395	box	-6.9136	-6.9136	4.3974	4.3974	2.5362	90.0	90.0	90.0
mp-1196583	box	-6.9105	-6.9105	14.8547	14.8547	14.8547	90.0	90.0	90.0
oqmd-603085	box	-6.9105	-6.9105	14.4249	14.4249	14.4249	90.0	90.0	90.0
mp-667273	box	-6.9083	-6.9083	14.5809	14.5809	14.5809	90.0	90.0	90.0
oqmd-637352	box	-6.905	-6.905	9.1956	2.553	4.1729	90.0	97.0	90.0
mp-1080826	box	-6.9046	-6.9046	9.1935	2.553	4.1738	90.0	97.0	90.0
mp-568028	dynamic	-6.9035	-6.9035	8.179	14.088	9.518	90.0	90.0	90.0
oqmd-637130	box	-6.9033	-6.9033	9.1047	2.5531	4.1728	90.0	90.0	90.0
mp-1190171	box	-6.9017	-6.9017	9.103	2.5531	4.1731	90.0	90.0	90.0
oqmd-677227	box	-6.8968	-6.8968	14.6344	14.6344	14.6344	90.0	90.0	90.0
mp-1147718	box	-6.8941	-6.8941	10.5892	15.2127	9.5104	90.0	90.0	90.0
oqmd-595714	box	-6.8901	-6.8901	9.3721	9.4499	15.0535	90.0	90.0	90.0
mp-630227	box	-6.883	-6.883	9.4404	9.4674	15.7945	90.0	90.0	90.0
mp-579909	static	-6.8724	-6.8724	4.8573	5.2796	7.0755	90.0	90.0	90.0
mp-624889	static	-6.8724	-6.8724	4.8573	5.2796	5.8484	90.0	90.0	90.0
oqmd-610552	static	-6.8724	-6.8724	4.8573	5.2796	6.6687	90.0	90.0	90.0
mp-624889	dynamic	-6.8724	-6.8724	4.8573	5.2796	5.322	90.0	90.0	90.0
oqmd-614417	box	-6.8689	-6.8689	9.454	9.454	25.0137	90.0	90.0	120.0
mp-680372	box	-6.8647	-6.8647	9.469	9.469	25.7663	90.0	90.0	120.0
mp-624889	box	-6.8538	-6.8538	4.8843	5.2963	5.8256	90.0	90.0	90.0
oqmd-684627	box	-6.8499	-6.8499	9.4231	9.4231	15.7916	90.0	90.0	90.0
oqmd-610552	box	-6.7468	-6.7468	4.797	5.641	6.5673	90.0	90.0	90.0
mp-579909	box	-6.7379	-6.7379	4.7943	5.6546	6.9652	90.0	90.0	90.0
mp-568028	box	-6.7291	-6.7291	8.6916	14.5631	9.8729	90.0	90.0	90.0
mp-1244913	dynamic	-6.6792	-6.6792	9.4459	10.1561	10.7876	92.4	94.3	96.9
mp-1245190	dynamic	-6.647	-6.647	9.6631	9.8912	10.707	89.1	89.6	89.9
mp-24	dynamic	-6.6009	-6.6009	4.4285	4.4285	4.4285	90.0	90.0	90.0
mp-1244964	dynamic	-6.5886	-6.5886	9.6206	10.0526	10.8991	89.7	85.0	89.9
mp-24	box	-6.5849	-6.5849	4.4511	4.4511	4.4511	90.0	90.0	90.0
mp-1203645	dynamic	-6.3913	-6.3913	10.2911	4.9695	16.4453	90.0	110.9	90.0
mp-1205283	box	-6.312	-6.312	10.4742	13.7079	9.4074	90.0	90.0	90.0
mp-1194362	dynamic	-5.9687	-5.9687	9.5374	6.1781	9.7541	90.0	101.0	90.0
mp-1196857	dynamic	-5.8336	-5.8336	9.1718	18.949	5.8375	90.0	90.0	90.0
mp-1182692	dynamic	-5.806	-5.806	7.7501	10.5104	23.2578	96.2	92.1	111.3
mp-1197903	dynamic	-5.8026	-5.8026	7.625	9.1776	23.4972	98.1	97.6	103.6
mp-1182684	dynamic	-5.7932	-5.7932	11.4502	11.5099	14.4908	90.0	90.3	90.0
mp-570002	dynamic	-5.7478	-5.7478	5.0353	5.0353	5.0353	90.0	90.0	90.0
oqmd-585286	box	-5.735	-5.735	5.0384	5.0384	5.0384	90.0	90.0	90.0
mp-570002	box	-5.7343	-5.7343	5.0386	5.0386	5.0386	90.0	90.0	90.0
mp-1245190	box	-5.6957	-5.6957	10.7818	11.2704	11.377	89.3	90.0	87.9
oqmd-684315	box	-5.5849	-5.5849	10.8261	15.7608	9.3418	90.0	90.0	90.0
mp-1244964	box	-5.4866	-5.4866	10.8766	11.0772	11.7676	90.3	94.9	92.8
mp-1244913	box	-5.1576	-5.1576	11.3978	11.4977	11.8953	90.3	96.1	92.5
mp-1095534	box	-4.7271	-4.7271	10.7646	10.7646	2.4902	90.0	90.0	90.0
A7--alpha-As	box	-4.4148	-4.4148	2.8624	2.8624	6.2728	90.0	90.0	120.0
mp-1205417	box	-4.2097	-4.2097	13.3974	13.3974	7.764	90.0	90.0	90.0
A5--beta-Sn	dynamic	-4.0808	-4.0808	3.4249	3.4249	1.8066	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-4.0773	-4.0773	1.7825	1.7825	1.7825	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-4.0726	-4.0726	2.4887	2.4887	4.2894	90.0	90.0	120.0
A6--In--bct	static	-3.9997	-3.9997	1.6902	1.6902	6.2432	90.0	90.0	90.0
A6--In--bct	static	-3.9997	-3.9997	1.6902	1.6902	6.3803	90.0	90.0	90.0
A6--In--bct	static	-3.9997	-3.9997	1.6902	1.6902	3.5744	90.0	90.0	90.0
oqmd-1216026	static	-3.9997	-3.9997	2.3903	2.3903	9.1654	90.0	93.2	90.0
mp-1097832	static	-3.9997	-3.9997	2.3903	2.3903	9.8799	90.0	90.0	90.0
mp-1056957	static	-3.9997	-3.9997	2.3903	2.3903	6.399	90.0	90.0	90.0
mp-1192619	box	-3.9408	-3.9408	10.1563	10.1563	10.1563	90.0	90.0	90.0
mp-1182029	dynamic	-3.9223	-3.9223	1.5292	3.3388	3.443	90.0	98.9	90.0
mp-1182029	static	-3.9223	-3.9223	1.5292	3.3388	3.4306	90.0	97.5	90.0
oqmd-1214779	box	-3.9005	-3.9005	9.7405	9.7405	9.7405	90.0	90.0	90.0
A2--W--bcc	dynamic	-3.4099	-3.4099	2.16	2.16	2.16	90.0	90.0	90.0
A15--beta-W	box	-3.1912	-3.1912	3.4674	3.4674	3.4674	90.0	90.0	90.0
A1--Cu--fcc	box	-2.8904	-2.8904	2.739	2.739	2.739	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-2.8903	-2.8903	1.9367	1.9367	6.3261	90.0	90.0	120.0
A3--Mg--hcp	box	-2.8903	-2.8903	1.9366	1.9366	3.1633	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-2.8738	-2.8738	1.857	1.857	4.3092	90.0	90.0	120.0
A1--Cu--fcc	dynamic	0.0	0.0	3.0645	3.0645	3.0645	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-1217054	box	-5.9437	-5.9437	3.0933	4.3976	4.9471	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-5.7115	-5.7115	4.7374	4.7374	4.7374	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-1094034	dynamic	-6.9367	-6.9367	2.9848	2.9848	15.7153	90.0	90.0	120.0
mp-1094034	box	-6.9049	-6.9049	2.9914	2.9914	15.5754	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	static	-4.2876	-4.2876	3.2474	3.2474	3.2474	90.0	90.0	90.0
D0_3--BiF3	dynamic	-4.2417	-4.2417	4.9644	4.9644	4.9644	90.0	90.0	90.0
A15--Cr3Si	box	-4.2196	-4.2196	4.2819	4.2819	4.2819	90.0	90.0	90.0
mp-1208199	box	-4.1612	-4.1612	2.9855	9.7518	4.2269	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-1217090	dynamic	-7.0162	-7.0162	2.9916	2.9916	59.5496	90.0	90.0	120.0
mp-27919	dynamic	-7.0121	-7.0121	5.9928	5.9928	14.8712	90.0	90.0	120.0
mp-27919	box	-7.0014	-7.0014	6.0062	6.0062	15.0154	90.0	90.0	120.0
mp-1217090	box	-6.9824	-6.9824	2.9982	2.9982	59.8883	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)
B1--NaCl--rock-salt	dynamic	-7.099	-7.099	4.3301	4.3301	4.3301	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-6.3592	-6.3592	4.5235	4.5235	4.5235	90.0	90.0	90.0
B2--CsCl	dynamic	-5.9953	-5.9953	2.7737	2.7737	2.7737	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-1217106	dynamic	-6.9939	-6.9939	2.957	2.957	14.9046	90.0	90.0	120.0
mp-1217106	box	-6.9934	-6.9934	2.9567	2.9567	14.97	90.0	90.0	120.0
mp-10721	dynamic	-6.9897	-6.9897	8.4299	8.4299	8.4299	90.0	90.0	90.0
mp-10721	box	-6.9712	-6.9712	8.4939	8.4939	8.4939	90.0	90.0	90.0
C1--CaF2--fluorite	static	-5.9536	-5.9536	5.1617	5.1617	5.1617	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	-4.8298	-4.8298	5.9355	5.9355	5.9355	90.0	90.0	90.0
A15--Cr3Si	static	-4.6518	-4.6518	4.6963	4.6963	4.6963	90.0	90.0	90.0
L1_2--AuCu3	static	-4.5602	-4.5602	3.7146	3.7146	3.7146	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)
A3--Mg--hcp	dynamic	-4.87	-4.87	2.92	2.92	4.6824	90.0	90.0	120.0
A3--Mg--hcp	box	-4.87	-4.87	2.9199	2.9199	4.6824	90.0	90.0	120.0
oqmd-1215291	box	-4.8683	-4.8683	2.9152	5.0647	4.684	90.0	90.0	90.0
oqmd-1214846	dynamic	-4.8344	-4.8344	10.0256	10.0256	10.0256	90.0	90.0	90.0
A15--beta-W	dynamic	-4.8311	-4.8311	5.1972	5.1972	5.1972	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.8148	-4.8148	2.9174	2.9174	9.4372	90.0	90.0	120.0
oqmd-1214846	box	-4.8145	-4.8145	10.0243	10.0243	10.0243	90.0	90.0	90.0
mp-1245006	dynamic	-4.8004	-4.8004	11.5558	12.1892	12.3534	94.0	91.1	90.7
mp-1245170	dynamic	-4.79	-4.79	11.6934	12.1158	12.3156	92.5	91.6	90.7
A2--W--bcc	static	-4.7859	-4.7859	3.2761	3.2761	3.2761	90.0	90.0	90.0
mp-1245320	dynamic	-4.7833	-4.7833	11.7156	11.9005	12.5128	94.2	90.2	91.4
mp-1245164	dynamic	-4.7801	-4.7801	11.9828	12.2099	12.2343	82.4	81.2	81.9
mp-1244924	dynamic	-4.7718	-4.7718	11.6548	11.9943	12.5252	86.5	88.9	86.7
mp-72	static	-4.7695	-4.7695	4.593	4.593	2.8617	90.0	90.0	120.0
oqmd-1214935	box	-4.7668	-4.7668	7.0566	7.0566	7.0566	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-4.7607	-4.7607	4.1208	4.1208	4.1208	90.0	90.0	90.0
oqmd-1215915	box	-4.7607	-4.7607	2.9139	2.9139	7.1375	90.0	90.0	120.0
mp-1245164	box	-4.7118	-4.7118	12.0054	12.0272	12.3174	80.2	83.0	82.8
mp-1245006	box	-4.6962	-4.6962	11.7548	11.9968	12.2567	92.8	91.2	91.9
mp-1245320	box	-4.6917	-4.6917	11.8098	11.8825	12.3106	90.2	91.8	90.7
mp-1244924	box	-4.6633	-4.6633	11.4751	12.1764	12.4418	91.9	91.3	92.8
mp-1245170	box	-4.6532	-4.6532	11.8548	11.8629	12.3711	93.3	91.0	91.4
oqmd-1215113	box	-4.5591	-4.5591	2.9831	4.7127	10.1433	90.0	90.0	90.0
A5--beta-Sn	static	-4.3679	-4.3679	5.1578	5.1578	2.7083	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.8941	-3.8941	2.5301	2.5301	2.5301	90.0	90.0	90.0
oqmd-1216004	box	-3.8917	-3.8917	4.3615	4.3615	4.4856	90.0	90.0	120.0
A7--alpha-As	box	-3.6011	-3.6011	3.55	3.55	9.1376	90.0	90.0	120.0
A4--C--dc	static	-2.7412	-2.7412	6.0786	6.0786	6.0786	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:

110.781	66.119	66.119	0.0	0.0	0.0
66.119	110.781	66.119	0.0	0.0	0.0
66.119	66.119	110.781	0.0	0.0	0.0
-0.0	0.0	0.0	35.402	0.0	0.0
0.0	0.0	0.0	0.0	35.402	-0.0
0.0	0.0	0.0	0.0	-0.0	35.402

110.782	66.119	66.119	0.0	-0.0	-0.0
66.119	110.782	66.119	0.0	-0.0	-0.0
66.119	66.119	110.782	0.0	-0.0	0.0
-0.0	0.0	0.0	35.402	0.0	0.0
0.0	-0.0	0.0	0.0	35.402	-0.0
0.0	0.0	-0.0	0.0	-0.0	35.402

110.781	66.118	66.118	-0.0	0.0	-0.0
66.118	110.781	66.118	-0.0	-0.0	-0.0
66.118	66.118	110.781	-0.0	0.0	-0.0
0.0	-0.0	-0.0	35.402	-0.0	-0.0
-0.0	0.0	-0.0	-0.0	35.402	0.0
-0.0	-0.0	0.0	-0.0	0.0	35.402

144.814	46.484	46.484	0.0	-0.0	0.0
46.484	144.814	46.484	0.0	-0.0	0.0
46.484	46.484	144.814	0.0	-0.0	0.0
-0.0	0.0	-0.0	22.038	-0.0	0.0
-0.0	0.0	-0.0	-0.0	22.038	0.0
-0.0	0.0	-0.0	-0.0	-0.0	22.038

144.815	46.485	46.485	-0.0	0.0	0.0
46.485	144.815	46.485	0.0	-0.0	0.0
46.485	46.485	144.815	0.0	-0.0	0.0
0.0	0.0	0.0	18.729	-0.0	0.0
0.0	0.0	0.0	0.0	18.729	0.0
0.0	0.0	0.0	0.0	-0.0	18.729

145.743	46.02	46.02	-0.0	0.0	-0.0
46.02	145.743	46.02	0.0	0.0	-0.0
46.02	46.02	145.743	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	18.729	0.0	0.0
-0.0	-0.0	-0.0	-0.0	18.729	-0.0
-0.0	-0.0	-0.0	-0.0	0.0	18.729

87.389	75.942	75.942	-0.0	-0.0	-0.0
75.942	87.389	75.942	0.0	0.0	-0.0
75.942	75.942	87.389	0.0	0.0	0.0
0.0	0.0	0.0	43.12	-0.0	0.0
0.0	0.0	0.0	0.0	43.12	-0.0
0.0	0.0	0.0	0.0	-0.0	43.12

87.388	75.942	75.942	-0.0	-0.0	0.0
75.942	87.388	75.942	-0.0	-0.0	-0.0
75.942	75.942	87.388	-0.0	-0.0	0.0
-0.0	0.0	-0.0	43.12	-0.0	0.0
0.0	-0.0	-0.0	-0.0	43.12	0.0
0.0	-0.0	-0.0	0.0	0.0	43.12

125.216	63.494	54.425	0.0	0.0	0.0
65.524	123.186	54.425	-0.0	0.0	0.0
54.425	54.425	131.257	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	24.933	-0.0	-0.0
0.0	-0.0	-0.0	-0.0	24.933	-0.0
0.0	0.0	0.0	0.0	0.0	30.861

123.185	65.524	54.425	0.0	-0.0	-0.0
63.493	125.216	54.425	-0.0	-0.0	-0.0
54.425	54.425	131.257	0.0	-0.0	0.0
0.0	0.0	-0.0	24.933	-0.0	-0.0
0.0	0.0	-0.0	-0.0	24.933	-0.0
0.0	-0.0	0.0	0.0	-0.0	28.757

123.509	68.0	51.718	0.0	-0.0	-0.0
68.0	123.509	51.718	0.0	-0.0	0.0
51.721	51.721	134.036	0.0	0.0	-0.0
0.0	-0.0	0.0	23.465	-0.0	-0.0
0.0	-0.0	-0.0	0.0	23.465	-0.0
-0.0	0.0	0.0	0.0	0.0	30.726

126.482	65.029	51.718	0.0	0.0	0.0
68.001	123.509	51.718	0.0	-0.0	-0.0
51.721	51.721	134.037	-0.0	0.0	0.0
0.0	-0.0	0.0	23.465	-0.0	-0.0
-0.0	0.0	0.0	-0.0	23.465	-0.0
-0.0	0.0	-0.0	0.0	-0.0	27.754

123.508	68.0	51.718	-0.0	0.0	0.0
65.028	126.481	51.718	0.0	-0.0	-0.0
51.721	51.721	134.036	0.0	-0.0	0.0
-0.0	0.0	-0.0	23.465	0.0	0.0
0.0	-0.0	-0.0	0.0	23.465	0.0
0.0	-0.0	0.0	-0.0	0.0	27.754

123.472	67.976	51.707	-0.0	-0.0	0.0
65.005	126.443	51.707	0.0	0.0	0.0
51.707	51.707	134.009	0.0	0.0	0.0
0.0	0.0	0.0	23.464	-0.0	-0.0
0.0	0.0	0.0	-0.0	23.464	-0.0
0.0	0.0	0.0	-0.0	-0.0	27.748

123.472	67.977	51.707	-0.0	-0.0	0.0
65.005	126.443	51.708	-0.0	0.0	0.0
51.708	51.708	134.01	-0.0	-0.0	0.0
-0.0	-0.0	0.0	23.464	0.0	0.0
-0.0	0.0	0.0	0.0	23.464	0.0
-0.0	0.0	-0.0	-0.0	-0.0	27.748

454.359	215.867	215.867	-0.0	0.0	0.0
215.867	454.359	215.867	0.0	0.0	-0.0
215.867	215.867	454.359	0.0	0.0	0.0
-0.0	-0.0	0.0	217.146	0.0	-0.0
-0.0	0.0	0.0	0.0	217.146	0.0
-0.0	-0.0	0.0	-0.0	0.0	217.146

454.359	215.868	215.868	0.0	-0.0	-0.0
215.868	454.359	215.868	0.0	-0.0	0.0
215.868	215.868	454.359	0.0	-0.0	0.0
0.0	-0.001	-0.0	217.146	-0.0	-0.0
-0.001	0.0	-0.0	-0.0	217.146	-0.0
-0.001	-0.0	0.0	0.0	-0.0	217.146

454.36	215.867	215.867	-0.0	-0.0	-0.0
215.867	454.36	215.867	-0.0	-0.0	0.0
215.867	215.867	454.36	0.0	0.0	-0.0
-0.0	0.001	0.0	217.146	0.0	0.0
0.001	-0.0	0.0	0.0	217.146	0.0
0.001	0.0	-0.0	0.0	-0.0	217.146

311.966	219.529	77.046	-0.0	-0.0	0.0
219.529	311.966	77.046	-0.0	0.0	-0.0
77.046	77.046	176.356	-0.0	-0.0	0.0
0.0	0.0	-0.0	40.149	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	40.149	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	193.904

285.459	246.035	77.046	0.0	0.0	-0.0
246.035	285.459	77.046	0.0	0.0	-0.0
77.046	77.046	176.356	0.0	0.0	-0.0
0.0	0.0	0.0	40.149	0.0	0.0
0.0	0.0	0.0	0.0	40.149	0.0
0.0	0.0	0.0	0.0	0.0	193.904

261.054	270.44	77.047	-0.0	-0.0	-0.0
282.921	248.573	77.047	0.0	0.0	0.0
77.046	77.046	176.356	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	40.149	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	40.149	-0.0
-0.001	-0.001	0.0	-0.0	-0.0	193.904

200.923	75.976	75.976	-0.0	-0.0	-0.0
75.976	200.923	75.976	0.0	-0.0	-0.0
75.976	75.976	200.923	-0.0	-0.0	-0.0
-0.0	0.0	-0.0	50.365	-0.0	-0.0
-0.0	0.0	0.0	-0.0	50.365	-0.0
-0.0	0.0	0.0	-0.0	-0.0	50.365

200.923	75.975	75.975	-0.0	-0.0	-0.0
75.975	200.923	75.975	0.0	-0.0	-0.0
75.975	75.975	200.923	0.0	-0.0	-0.0
-0.0	-0.0	-0.0	50.365	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	50.365	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	50.365

200.924	75.976	75.976	-0.0	0.0	0.0
75.976	200.923	75.976	-0.0	0.0	-0.0
75.976	75.976	200.924	-0.0	0.0	-0.0
0.0	0.0	0.0	50.365	0.0	0.0
0.0	0.0	0.0	0.0	50.365	-0.0
0.0	0.0	0.0	0.0	0.0	50.365

327.412	28.849	28.933	0.0	0.0	-0.0
28.849	327.412	28.933	0.0	0.0	0.0
31.407	31.407	69.057	0.0	0.0	-0.0
0.0	-0.0	0.0	4.535	0.0	-0.0
-0.0	0.0	-0.0	0.0	4.535	-0.0
0.0	0.0	0.0	0.0	0.0	11.081

343.851	27.129	30.438	-0.0	-0.0	0.0
27.129	343.851	30.438	-0.0	-0.0	0.0
31.407	31.407	69.057	-0.0	-0.0	0.0
-0.0	-0.0	0.0	-3.267	-0.0	0.0
-0.0	-0.0	0.0	-0.0	-3.267	0.0
-0.0	0.0	0.0	-0.0	-0.0	11.081

68.693	287.605	25.514	-153.042	-64.727	-50.284
68.476	158.34	74.274	-4.285	1.012	-0.567
70.899	74.025	160.163	-3.519	1.016	-0.404
-144.912	222.684	18.084	-110.897	-107.91	66.268
-58.279	220.584	-42.964	-153.167	-29.482	-44.302
-2.556	-0.575	-0.476	0.898	-4.004	39.846

140.641	68.468	70.91	-0.653	-3.956	-9.221
115.272	89.344	155.075	56.969	37.722	10.972
125.584	-146.591	177.359	150.787	62.101	42.138
47.823	-55.014	79.133	97.735	36.889	12.341
-1.779	1.0	1.016	-0.165	41.919	-1.054
54.735	-219.759	42.462	155.032	58.155	73.628

124.953	69.82	70.124	-1.893	-4.382	-6.929
66.336	138.818	74.931	-3.416	-0.346	1.76
68.463	73.242	143.35	-3.48	0.432	-0.668
-0.231	2.298	-2.775	34.219	-0.721	1.358
-2.519	2.958	1.173	-1.797	32.076	-1.024
-2.39	2.46	-1.532	0.4	-3.83	31.253

127.854	65.441	69.848	1.291	-2.966	-6.831
68.018	136.256	74.46	-0.86	1.082	0.832
69.842	71.878	137.91	-1.123	1.354	-0.75
0.426	-0.584	-2.15	39.234	0.003	1.652
-1.779	1.0	1.016	-0.165	41.919	-1.054
-1.537	-0.279	0.162	2.185	-3.03	34.247

507.263	-107.369	150.814	186.13	-227.593	-130.928
255.486	46.943	87.86	57.726	-120.752	-41.902
1862.072	-474.345	806.888	499.615	-845.594	-796.752
188.319	-80.013	22.658	92.714	-120.663	-41.575
-1.947	-1.006	-3.202	-1.282	38.003	-1.592
192.865	-80.277	24.256	60.138	-122.802	-9.315