Interatomic Potentials Repository

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

2017--Los-J-H-Kroes-J-M-H-Albe-K-et-al--B-N

Citation: J.H. Los, J.M.H. Kroes, K. Albe, R.M. Gordillo, M.I. Katsnelson, and A. Fasolino (2017), "Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h-BN", Physical Review B, 96(18), 184108. DOI: 10.1103/physrevb.96.184108.

Abstract: We present an extended Tersoff potential for boron nitride (BN-ExTeP) for application in large scale atomistic simulations. BN-ExTeP accurately describes the main low energy B, N, and BN structures and yields quantitatively correct trends in the bonding as a function of coordination. The proposed extension of the bond order, added to improve the dependence of bonding on the chemical environment, leads to an accurate description of point defects in hexagonal BN (h-BN) and cubic BN (c-BN). We have implemented this potential in the molecular dynamics LAMMPS code and used it to determine some basic properties of pristine 2D h-BN and the elastic properties of defective h-BN as a function of defect density at zero temperature. Our results show that there is a strong correlation between the size of the static corrugation induced by the defects and the weakening of the in-plane elastic moduli.

Related Models:
LAMMPS pair_style extep (2017--Los-J-H--B-N--LAMMPS--ipr1)

See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution and listed as having been contributed by J.H. Los and J.M.H. Kroes (Radboud University)
File(s):
BN.extep

Implementation Information

This page displays computed properties for the 2017--Los-J-H--B-N--LAMMPS--ipr1 implementation of the 2017--Los-J-H-Kroes-J-M-H-Albe-K-et-al--B-N potential. Computed values for other implementations can be seen by clicking on the links below:

2017--Los-J-H--B-N--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

Click on plot to load interactive version

2017--Los-J-H--B-N--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

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 = oqmd-1214507
A15--beta-W = oqmd-1214952
A2--W--bcc = oqmd-1215130
A3'--alpha-La--double-hcp = oqmd-1215398
A3--Mg--hcp = oqmd-1215308
A4--C--dc = oqmd-1215487
A5--beta-Sn = oqmd-1215576
A6--In--bct = oqmd-1215665

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-1214685	dynamic	-5.7588	-5.7588	2.9217	5.4012	3.0606	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-5.7139	-5.7139	1.769	1.769	1.769	90.0	90.0	90.0
oqmd-1215843	box	-5.7136	-5.7136	2.5016	2.5016	3.0642	90.0	90.0	120.0
oqmd-1214685	box	-5.7062	-5.7062	2.9329	5.2752	3.0556	90.0	90.0	90.0
A5--beta-Sn	dynamic	-5.6961	-5.6961	3.4372	3.4372	1.793	90.0	90.0	90.0
A2--W--bcc	dynamic	-5.688	-5.688	2.1505	2.1505	2.1505	90.0	90.0	90.0
oqmd-520774	dynamic	-5.643	-5.643	4.7501	4.7501	12.9693	90.0	90.0	120.0
mp-1193675	dynamic	-5.6295	-5.6295	5.1773	5.5645	6.515	90.0	90.0	90.0
mp-22046	dynamic	-5.5279	-5.5279	8.7113	8.7113	5.0615	90.0	90.0	90.0
mp-570602	dynamic	-5.5264	-5.5264	7.8674	7.8674	5.1908	90.0	90.0	90.0
oqmd-589600	box	-5.5076	-5.5076	8.769	8.769	4.9291	90.0	90.0	90.0
oqmd-598035	box	-5.5033	-5.5033	4.7403	4.7403	12.8403	90.0	90.0	120.0
oqmd-620379	box	-5.5033	-5.5033	4.7395	4.7395	12.8391	90.0	90.0	120.0
mp-22046	box	-5.5007	-5.5007	8.7928	8.7928	4.8933	90.0	90.0	90.0
oqmd-636882	box	-5.5005	-5.5005	4.7393	4.7393	12.8461	90.0	90.0	120.0
oqmd-595869	box	-5.5	-5.5	4.7395	4.7395	12.8457	90.0	90.0	120.0
oqmd-613825	box	-5.4988	-5.4988	4.7394	4.7394	12.8446	90.0	90.0	120.0
mp-160	box	-5.4977	-5.4977	4.7406	4.7406	12.8487	90.0	90.0	120.0
oqmd-520774	box	-5.4971	-5.4971	4.7409	4.7409	12.8371	90.0	90.0	120.0
mp-570316	dynamic	-5.4888	-5.4888	8.5923	8.5923	5.0667	90.0	90.0	90.0
oqmd-630765	box	-5.4801	-5.4801	5.0835	5.5538	6.537	90.0	90.0	90.0
oqmd-1215041	box	-5.479	-5.479	1.8301	3.1698	9.4855	90.0	90.0	90.0
mp-1193675	box	-5.4772	-5.4772	5.0825	5.5537	6.5403	90.0	90.0	90.0
mp-161	box	-5.4725	-5.4725	10.8203	10.8203	23.5935	90.0	90.0	120.0
oqmd-639397	box	-5.4609	-5.4609	8.5949	8.5949	4.9841	90.0	90.0	90.0
oqmd-675529	box	-5.4529	-5.4529	10.7615	10.7615	23.6508	90.0	90.0	120.0
mp-570316	box	-5.4521	-5.4521	8.6597	8.6597	4.9224	90.0	90.0	90.0
mp-1196985	dynamic	-5.4381	-5.4381	7.2634	7.2634	7.2634	90.0	90.0	90.0
A6--In--bct	static	-5.3477	-5.3477	1.8613	1.8613	2.9495	90.0	90.0	90.0
A1--Cu--fcc	box	-5.332	-5.332	2.7406	2.7406	2.7406	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-5.332	-5.332	1.9379	1.9379	6.3291	90.0	90.0	120.0
A3--Mg--hcp	box	-5.332	-5.332	1.9379	1.9379	3.1646	90.0	90.0	120.0
mp-1228790	box	-5.3071	-5.3071	10.7196	10.7196	24.1087	90.0	90.0	120.0
mp-1196985	box	-5.2905	-5.2905	7.1221	7.1221	7.1221	90.0	90.0	90.0
mp-1202723	box	-5.2741	-5.2741	7.3014	7.3014	7.3014	90.0	90.0	90.0
oqmd-585618	box	-5.273	-5.273	8.2985	8.2985	5.1395	90.0	90.0	90.0
mp-570602	box	-5.2686	-5.2686	8.3075	8.3075	5.1394	90.0	90.0	90.0
mp-1104251	box	-5.2541	-5.2541	5.6924	5.6924	12.0628	90.0	90.0	120.0
oqmd-1214774	box	-5.1662	-5.1662	7.0278	7.0278	7.0278	90.0	90.0	90.0
oqmd-1214863	box	-5.1248	-5.1248	4.8358	4.8358	4.8358	90.0	90.0	90.0
A15--beta-W	box	-5.086	-5.086	3.4083	3.4083	3.4083	90.0	90.0	90.0
A4--C--dc	dynamic	-4.94	-4.94	3.8617	3.8617	3.8617	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-4.9253	-4.9253	1.8103	1.8103	5.3535	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-4.9253	-4.9253	1.8103	1.8103	14.2463	90.0	90.0	120.0
mp-1055985	dynamic	-4.9253	-4.9253	1.8103	1.8103	3.7358	90.0	90.0	120.0
mp-541848	box	-4.8996	-4.8996	10.3019	10.3019	28.8152	90.0	90.0	120.0
mp-1198656	dynamic	-4.8415	-4.8415	12.8705	5.664	14.2007	90.0	122.8	90.0
oqmd-1215932	static	-4.6527	-4.6527	2.9118	2.9118	3.4753	90.0	90.0	120.0
mp-1198656	box	-4.4954	-4.4954	13.1763	6.3685	13.5423	90.0	120.5	90.0
A5--beta-Sn	dynamic	-2.6388	-2.6388	4.41	4.41	1.6476	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-534	box	-5.6785	-5.6785	5.4166	5.4166	12.6367	90.0	90.0	120.0
oqmd-20604	box	-5.6772	-5.6772	5.4164	5.4164	12.6333	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-4.4776	-4.4776	4.2614	4.2614	4.2614	90.0	90.0	90.0
oqmd-1241351	static	-3.6143	-3.6143	7.457	7.457	7.457	90.0	90.0	90.0
oqmd-1231727	box	-2.6333	-2.6333	4.5437	4.5437	2.8423	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-322527	dynamic	-5.2405	-5.2405	4.9094	4.9094	2.1929	90.0	90.0	120.0
D0_3--BiF3	static	-4.697	-4.697	4.3584	4.3584	4.3584	90.0	90.0	90.0
L1_2--AuCu3	box	-4.0877	-4.0877	2.7779	2.7779	2.7779	90.0	90.0	90.0
A15--Cr3Si	static	-3.9189	-3.9189	3.5726	3.5726	3.5726	90.0	90.0	90.0
A15--Cr3Si	static	-3.8527	-3.8527	3.4791	3.4791	3.4791	90.0	90.0	90.0
A15--Cr3Si	box	-3.6684	-3.6684	3.5378	3.5378	3.5378	90.0	90.0	90.0
oqmd-322527	box	-3.5407	-3.5407	6.2307	6.2307	1.7981	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)
oqmd-7497	static	-6.745	-6.745	2.5155	2.5155	4.1078	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	box	-6.745	-6.745	3.5575	3.5575	3.5575	90.0	90.0	90.0
oqmd-7497	box	-6.745	-6.745	2.5147	2.5147	4.1102	90.0	90.0	120.0
mp-2653	box	-6.745	-6.745	2.5147	2.5147	4.1105	90.0	90.0	120.0
oqmd-109277	static	-6.69	-6.69	2.504	2.504	6.5131	90.0	90.0	120.0
mp-685145	static	-6.69	-6.69	2.504	6.9975	4.3371	90.0	90.0	90.0
mp-13150	dynamic	-6.69	-6.69	2.504	2.504	10.9834	90.0	90.0	120.0
oqmd-105062	static	-6.69	-6.69	2.504	2.504	6.0725	90.0	90.0	120.0
oqmd-20623	static	-6.69	-6.69	2.504	2.504	6.0409	90.0	90.0	120.0
mp-344	dynamic	-6.6821	-6.6821	2.2656	9.694	4.3326	90.0	101.5	90.0
oqmd-20627	box	-6.6595	-6.6595	2.8794	9.5044	4.3051	90.0	103.9	90.0
oqmd-105067	box	-6.6563	-6.6563	2.9566	9.4743	4.3038	90.0	104.2	90.0
mp-344	box	-6.6512	-6.6512	3.0658	9.4327	4.3001	90.0	104.7	90.0
mp-13151	box	-6.5204	-6.5204	4.4389	4.4389	2.5076	90.0	90.0	90.0
oqmd-20624	box	-6.5177	-6.5177	4.4433	4.4433	2.5085	90.0	90.0	90.0
oqmd-20626	dynamic	-6.4444	-6.4444	13.0236	2.5123	4.3647	90.0	93.5	90.0
mp-1599	box	-6.4348	-6.4348	13.0132	2.5186	4.3522	90.0	93.6	90.0
oqmd-20626	box	-6.4347	-6.4347	13.0147	2.5184	4.3519	90.0	93.6	90.0
mp-1077506	dynamic	-6.2997	-6.2997	2.493	7.0677	4.2386	90.0	90.0	90.0
mp-1077506	box	-6.2728	-6.2728	2.4498	7.1291	4.2682	90.0	90.0	90.0
oqmd-20625	static	-6.25	-6.25	4.8401	2.6708	4.2139	90.0	90.0	90.0
mp-644751	box	-6.2305	-6.2305	4.87	2.6826	4.2115	90.0	90.0	90.0
oqmd-20625	box	-6.228	-6.228	4.8531	2.6842	4.2242	90.0	90.0	90.0
mp-1245228	dynamic	-6.0334	-6.0334	10.037	10.5939	11.0892	94.6	94.0	90.4
mp-1244991	dynamic	-5.8407	-5.8407	10.0411	10.5203	10.7856	88.7	86.5	81.2
mp-1245193	dynamic	-5.7613	-5.7613	10.019	10.1945	10.2422	95.1	94.7	90.0
mp-1245228	box	-5.751	-5.751	10.3913	11.0707	11.723	95.0	91.2	91.5
mp-1245231	box	-5.685	-5.685	10.8909	11.3321	11.3959	93.4	91.2	92.1
mp-1244872	box	-5.6673	-5.6673	10.7924	11.4592	11.8069	91.0	92.3	90.7
mp-1245301	box	-5.6545	-5.6545	10.7122	10.9039	11.6365	90.5	93.5	93.7
mp-1245297	dynamic	-5.6138	-5.6138	9.7145	10.0499	10.6721	90.8	91.0	90.6
mp-1245281	dynamic	-5.6124	-5.6124	9.7394	10.7983	11.0275	87.6	87.0	84.6
mp-1244943	box	-5.5754	-5.5754	10.6459	11.2323	11.2525	89.3	84.2	88.4
mp-1245193	box	-5.4603	-5.4603	10.6548	10.8575	10.995	99.8	93.9	92.3
mp-1244991	box	-5.3456	-5.3456	11.1304	11.1589	11.3683	95.8	91.3	101.1
mp-1244917	box	-5.2774	-5.2774	10.5901	11.8804	11.9976	97.5	90.3	98.1
mp-1245297	box	-5.1908	-5.1908	10.2432	11.3627	11.5751	93.5	92.5	90.6
mp-1245281	box	-5.16	-5.16	10.7377	11.5471	12.0634	89.2	84.9	88.9
B1--NaCl--rock-salt	dynamic	-4.8056	-4.8056	3.5856	3.5856	3.5856	90.0	90.0	90.0
oqmd-1108152	box	-4.7561	-4.7561	4.4609	2.6311	5.9028	90.0	90.0	90.0
mp-569655	box	-4.5259	-4.5259	1.637	5.3637	7.3605	90.0	96.2	90.0
B2--CsCl	static	-3.8533	-3.8533	2.2021	2.2021	2.2021	90.0	90.0	90.0
L1_0--AuCu	box	-2.9367	-2.9367	1.9585	1.9585	2.9454	90.0	90.0	90.0
oqmd-1217776	dynamic	0.0	0.0	4.1767	2.7722	4.2591	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-1241350	box	-4.4524	-4.4524	7.1304	7.1304	7.1304	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-4.3868	-4.3868	4.2993	4.2993	4.2993	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	static	-3.2689	-3.2689	3.5769	3.5769	3.5769	90.0	90.0	90.0
oqmd-323410	static	-3.1016	-3.1016	3.7643	3.7643	5.2004	90.0	90.0	120.0
D0_3--BiF3	box	-2.6505	-2.6505	4.5403	4.5403	4.5403	90.0	90.0	90.0
L1_2--AuCu3	box	-2.1727	-2.1727	2.8687	2.8687	2.8687	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-568584	static	-4.955	-4.955	9.4057	9.4057	12.8081	90.0	90.0	120.0
oqmd-4722	dynamic	-4.955	-4.955	3.0241	3.0241	4.683	90.0	90.0	90.0
mp-570747	dynamic	-4.955	-4.955	3.2486	3.2486	5.3386	90.0	90.0	90.0
mp-672233	static	-4.955	-4.955	4.0432	4.0432	6.6458	90.0	90.0	120.0
oqmd-3113	dynamic	-4.955	-4.955	4.3663	4.3663	4.3663	90.0	90.0	90.0
mp-568584	dynamic	-4.955	-4.955	9.0707	9.0707	11.8729	90.0	90.0	120.0
oqmd-4723	static	-4.955	-4.955	3.5625	3.5625	5.9709	90.0	90.0	120.0
mp-672233	dynamic	-4.955	-4.955	4.0438	4.0438	4.8239	90.0	90.0	120.0
oqmd-1214723	dynamic	-4.955	-4.955	4.3752	4.3179	4.4052	90.0	90.0	90.0
mp-999498	box	-4.74	-4.74	4.0846	4.0846	4.0846	90.0	90.0	90.0
mp-1080711	static	-4.6238	-4.6238	5.9167	5.9167	5.9167	90.0	90.0	90.0
mp-1080711	box	-4.5763	-4.5763	5.9264	5.9264	5.9264	90.0	90.0	90.0
A4--C--dc	box	-4.4937	-4.4937	3.7748	3.7748	3.7748	90.0	90.0	90.0
A7--alpha-As	box	-3.6309	-3.6309	2.6206	2.6206	7.2846	90.0	90.0	120.0
oqmd-1214812	box	-3.4946	-3.4946	8.5344	8.5344	8.5344	90.0	90.0	90.0
A6--In--bct	static	-2.7354	-2.7354	1.8214	1.8214	5.1616	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-2.451	-2.451	2.7558	2.7558	4.4525	90.0	90.0	120.0
Ah--alpha-Po--sc	box	-2.447	-2.447	1.942	1.942	1.942	90.0	90.0	90.0
A5--beta-Sn	box	-2.4024	-2.4024	3.8368	3.8368	1.8854	90.0	90.0	90.0
oqmd-4724	box	-2.3721	-2.3721	3.1788	3.1788	3.1788	90.0	90.0	90.0
A15--beta-W	box	-2.0798	-2.0798	3.6749	3.6749	3.6749	90.0	90.0	90.0
A2--W--bcc	static	-1.9703	-1.9703	2.3136	2.3136	2.3136	90.0	90.0	90.0
mp-1061298	box	-1.6378	-1.6378	2.0544	3.5566	3.3534	90.0	90.0	90.0
A1--Cu--fcc	box	-1.6376	-1.6376	2.9044	2.9044	2.9044	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-1.6374	-1.6374	2.0539	2.0539	6.7068	90.0	90.0	120.0
A3--Mg--hcp	box	-1.6371	-1.6371	2.054	2.054	3.3531	90.0	90.0	120.0
mp-672234	dynamic	0.0	0.0	5.5777	5.5777	5.5777	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0	0.0	3.929	3.929	6.3931	90.0	90.0	120.0
mp-1056857	dynamic	0.0	0.0	5.8262	5.8262	5.8262	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:

4924.383	5216.228	5216.225	-0.0	-0.0	-0.003
5216.227	4924.386	5216.225	-0.001	-0.001	-0.003
5216.228	5216.226	4924.382	-0.0	-0.0	-0.004
-0.28	-0.306	-0.309	156.815	-0.0	-0.004
-0.309	-0.279	-0.31	-0.0	156.814	-0.004
-0.308	-0.307	-0.28	0.0	0.0	156.81

4924.942	5216.842	5216.844	0.0	0.001	0.004
5216.843	4924.942	5216.844	0.001	0.001	0.004
5216.843	5216.841	4924.943	-0.0	-0.0	0.004
0.28	0.307	0.309	156.815	-0.0	0.004
0.309	0.279	0.309	-0.0	156.815	0.003
0.309	0.307	0.28	0.0	0.0	156.818

4924.73	5216.591	5216.591	-0.0	-0.0	-0.0
5216.591	4924.73	5216.591	-0.0	-0.0	-0.0
5216.591	5216.591	4924.73	-0.0	-0.0	-0.0
-0.028	-0.031	-0.031	156.774	0.0	-0.0
-0.031	-0.028	-0.031	0.0	156.774	-0.0
-0.031	-0.031	-0.028	0.0	-0.0	156.774

4924.787	5216.653	5216.653	0.0	0.0	0.0
5216.653	4924.788	5216.653	0.0	0.0	0.0
5216.653	5216.652	4924.788	-0.0	0.0	0.0
0.028	0.031	0.031	156.774	0.0	0.0
0.031	0.028	0.031	-0.0	156.774	0.0
0.031	0.031	0.028	-0.0	-0.0	156.774

4924.737	5216.607	5216.607	-0.0	-0.0	-0.0
5216.607	4924.737	5216.607	-0.0	-0.0	-0.0
5216.607	5216.607	4924.737	0.0	0.0	-0.0
-0.005	-0.002	-0.001	156.782	-0.0	-0.0
-0.002	-0.005	-0.001	0.0	156.782	-0.0
-0.002	-0.001	-0.005	-0.0	-0.0	156.782

4924.754	5216.606	5216.606	0.0	0.0	0.0
5216.606	4924.754	5216.606	0.0	0.0	0.0
5216.606	5216.606	4924.754	0.0	0.0	0.0
0.005	0.002	0.001	156.782	0.0	0.0
0.002	0.005	0.001	-0.0	156.782	0.0
0.002	0.001	0.005	-0.0	0.0	156.782

4463.256	3676.691	3676.685	-0.001	-0.002	-0.001
3676.688	4463.259	3676.687	-0.001	-0.001	-0.001
3676.688	3676.693	4463.254	-0.002	-0.001	-0.001
-0.056	-0.053	-0.056	-348.164	0.0	-0.0
-0.057	-0.055	-0.058	-0.001	-348.162	-0.001
-0.055	-0.054	-0.058	-0.001	-0.0	-348.162

4463.26	3676.74	3676.746	0.001	-0.001	0.001
3676.743	4463.256	3676.746	0.002	0.002	0.0
3676.743	3676.739	4463.263	0.002	0.002	-0.0
0.056	0.053	0.058	-348.163	-0.001	0.001
0.057	0.055	0.056	0.001	-348.161	0.0
0.055	0.056	0.058	-0.001	0.0	-348.161

4463.2	3676.675	3676.675	-0.0	-0.0	-0.0
3676.675	4463.201	3676.675	-0.0	-0.0	-0.0
3676.675	3676.675	4463.2	-0.0	-0.0	-0.0
689995243.354	672089711.827	666941007.651	13998565.797	-3098307.107	707472.248
671388167.249	699448104.448	674501126.685	2561175.762	16754516.438	-3038094.823
669746755.339	673998126.33	693766605.51	-1897081.313	736103.169	15062880.56

4463.196	3676.674	3676.675	0.0	0.0	0.0
3676.674	4463.196	3676.675	0.0	0.0	0.0
3676.674	3676.674	4463.196	0.0	0.0	-0.0
-669397943.175	-649212979.889	-647863395.249	11856500.89	-904048.361	-268548.637
-663524222.327	-680307370.982	-668129516.184	590179.63	10846448.904	38783.167
-666636255.957	-650119513.494	-669970557.774	808416.636	-756662.347	7702708.726

4463.216	3676.684	3676.684	-0.0	-0.0	-0.0
3676.684	4463.216	3676.684	-0.0	-0.0	-0.0
3676.684	3676.684	4463.216	-0.0	0.0	-0.0
69978775.73	68375228.985	66991207.255	1712293.407	89407.027	553088.515
67419997.194	70096988.791	67350661.541	200947.155	1260964.791	-168632.313
68986226.585	66533958.039	70229456.569	131986.753	-108375.498	1769360.198

4463.182	3676.662	3676.662	0.0	0.0	0.0
3676.662	4463.182	3676.662	0.0	0.0	0.0
3676.662	3676.662	4463.182	0.0	-0.0	0.0
-67193349.078	-65424779.596	-64658525.276	1203911.304	-186453.298	-73954.849
-66425725.481	-68000099.748	-65239824.825	-390140.18	764187.152	567934.64
-66444935.498	-64112318.932	-66975710.429	103052.144	-567750.336	981376.864

5177.002	5166.081	5014.86	-0.0	0.005	-0.002
1694948360.137	3046608737.052	638938223.634	27960414.044	-142333949.386	35186643.815
5014.697	5014.698	5328.361	0.001	0.01	-0.002
-0.059	-0.005	-0.057	-105.519	0.012	-0.003
0.045	-0.047	-0.023	0.0	-105.476	-0.001
2495982720.873	2140099810.172	1077068122.422	112829590.187	-94021756.617	346102722.643

5177.276	5166.151	5014.847	-0.0	-0.005	0.002
5166.21	5177.209	5014.944	0.002	-0.007	0.004
5014.797	5014.795	5328.41	-0.003	-0.012	0.002
0.058	0.004	0.058	-105.527	-0.007	0.003
-0.045	0.046	0.02	-0.004	-105.511	0.002
-2417078137.726	-2282362971.417	-1727324776.773	-15605704.582	-69653824.658	98026462.466

170755906.361	338290275.135	293353567.823	502654.942	758491.052	-4636462.017
141218914.879	307076519.913	23096276.025	-339873.744	-464237.059	1200270.756
5014.795	5014.795	5328.408	-0.0	0.0	-0.0
-0.009	-0.002	-0.01	-105.514	0.001	-0.0
-0.008	-0.01	-0.013	-0.0	-105.514	-0.0
-0.012	-0.013	-0.011	0.0	0.0	5.52

-165450679.274	-289670896.792	-51547941.972	-1025032.514	14763201.84	-142727.514
-174777381.094	-356081069.922	-304098651.481	1979590.264	-1893355.215	8371563.675
5014.797	5014.796	5328.416	-0.0	-0.001	0.0
0.009	0.002	0.009	-105.515	-0.002	0.0
0.008	0.01	0.013	0.0	-105.515	0.0
0.012	0.013	0.011	0.0	-0.001	5.52

18044267.466	38242795.212	32602183.024	232454.413	93215.593	78626.889
16732296.866	29541750.928	5881564.003	-34998.439	120281.976	142236.195
5014.799	5014.799	5328.403	0.0	0.0	-0.0
-0.004	-0.004	-0.001	-105.515	0.0	-0.0
-0.008	0.002	-0.001	0.0	-105.515	-0.0
25954371.69	22346664.421	11768477.2	1761668.266	-1570757.789	3155906.566

-16622411.857	-29386787.894	-5671168.048	51385.047	183096.342	-158666.326
-21093592.395	-35583197.338	-35019341.275	-532434.326	-262124.289	631869.429
5014.798	5014.798	5328.421	-0.0	-0.0	0.0
0.004	0.004	0.001	-105.515	-0.0	0.0
0.008	-0.002	0.001	-0.0	-105.515	0.0
-24673139.689	-21296996.682	-11015354.562	-2463149.624	-1643494.962	3247868.411

521.93	194.298	150.767	6.838	0.0	0.0
194.29	521.941	150.774	-6.838	0.0	0.001
385.517	385.522	233.94	0.0	0.0	0.001
218.922	214.648	-1.089	64.006	-0.0	-0.001
216.781	216.774	-1.094	0.004	63.998	2.122
232.851	232.868	-77.086	0.002	9.183	45.422

156.547	28.084	154.139	2.135	0.0	-0.0
-217.672	-253.386	-245.342	-3.199	-0.0	0.0
-364.81	-364.816	-162.435	0.002	-0.0	-0.001
-532.823	-538.893	-401.422	35.004	-0.002	-0.001
-216.781	-216.772	1.095	-0.003	63.997	2.122
-232.851	-232.867	77.088	-0.002	9.182	45.421

521.939	194.295	150.782	6.838	-0.0	0.0
194.293	521.938	150.78	-6.838	-0.0	0.0
183.306	183.306	226.992	0.0	0.0	0.0
6.838	-6.838	-0.001	140.395	-0.0	-0.0
45.94	45.941	34.415	-0.0	50.041	3.572
24.127	24.127	1.785	0.0	1.975	56.588

521.941	194.295	150.782	6.837	-0.0	0.0
227.47	309.641	116.511	-4.377	0.0	-0.0
109.661	109.661	263.159	-0.0	-0.0	0.0
-19.582	-23.885	-0.026	64.082	-0.0	-0.0
-45.94	-45.941	-34.414	0.0	50.041	3.572
-24.126	-24.126	-1.785	-0.0	1.975	56.588

355.129	258.126	160.699	0.383	0.0	0.0
299.607	327.059	160.717	-19.079	-0.0	0.0
168.632	168.632	218.549	0.0	0.0	0.0
4.461	-0.057	0.09	64.882	0.0	0.0
2.354	2.354	-1.636	-0.0	63.726	14.525
2.42	2.42	-3.289	0.0	17.308	15.734

322.513	294.854	161.193	19.019	-0.0	0.0
253.624	349.804	163.538	-0.112	0.0	0.0
165.016	165.016	220.135	-0.0	-0.0	-0.0
18.047	-22.644	1.16	60.788	-0.0	-0.0
-2.354	-2.354	1.636	0.0	63.726	14.525
-2.42	-2.42	3.289	-0.0	17.308	15.734

352.284	223.972	212.175	0.001	0.002	-0.0
228.172	406.451	246.729	0.001	0.001	0.001
285.611	305.969	934.499	-0.0	0.001	-0.0
0.002	0.001	0.003	352.39	-0.0	-0.0
0.324	-2.684	-0.85	-0.001	145.057	0.0
0.254	-2.098	-0.664	0.0	0.001	182.053

384.893	265.971	229.703	-0.0	-0.003	-0.0
269.419	456.257	265.926	-0.001	-0.002	0.0
279.828	341.902	950.9	0.0	-0.001	0.0
-0.001	-0.001	-0.004	352.389	0.0	0.0
-0.324	2.684	0.849	-0.0	145.06	0.0
-0.253	2.098	0.664	-0.001	-0.002	182.052

582.13	364.411	271.181	0.0	0.0	0.0
393.543	566.317	331.842	0.0	0.0	-0.0
277.671	387.799	1043.198	-0.0	0.0	0.0
0.016	-0.271	-0.128	141.061	0.0	-0.0
0.032	-0.269	-0.086	-0.0	145.081	-0.0
0.025	-0.21	-0.066	0.0	0.0	182.09

369.194	240.608	221.408	0.0	0.0	-0.0
244.714	428.095	254.551	-0.0	0.001	0.0
277.627	388.237	1043.634	0.0	-0.0	-0.0
2.11	2.676	1.167	111.238	-0.0	0.0
-0.032	0.269	0.086	0.0	145.081	0.0
-0.025	0.21	0.066	-0.0	-0.0	182.09

367.352	238.396	220.328	-0.0	0.0	0.0
240.633	425.852	252.042	-0.0	-0.0	-0.0
285.679	312.112	938.819	0.0	0.0	-0.0
0.002	-0.027	-0.013	141.062	0.0	-0.0
-0.146	-0.238	-0.131	-0.0	72.51	-0.0
-0.282	-0.303	-0.123	0.0	-0.0	123.339

367.688	238.793	220.502	-0.0	-0.0	-0.0
241.095	426.262	252.18	0.0	-0.0	-0.0
226.852	256.417	919.857	0.0	0.0	-0.0
-0.002	0.028	0.013	141.062	-0.0	0.0
0.138	0.172	0.082	-0.0	72.51	0.0
0.282	0.303	0.123	0.0	0.0	123.339

397.207	308.159	308.157	0.001	0.001	-0.001
308.157	397.207	308.159	-0.0	-0.0	0.0
308.159	308.157	397.207	-0.0	0.0	-0.001
-0.005	-0.003	-0.005	172.457	0.0	-0.0
-0.004	-0.003	-0.004	0.0	172.457	0.001
-0.004	-0.003	-0.005	0.0	0.0	172.457

212.815	-1.74	-1.735	0.0	0.0	0.0
-1.736	212.815	-1.738	-0.0	-0.001	-0.0
-1.741	-1.737	212.815	-0.0	-0.0	0.0
0.005	0.003	0.005	172.459	0.0	-0.0
0.004	0.003	0.004	0.0	172.456	-0.001
0.004	0.003	0.005	-0.0	-0.0	172.457

411.253	229.596	229.595	0.0	-0.0	-0.0
229.595	411.253	229.596	0.0	0.0	-0.0
229.596	229.595	411.253	0.0	-0.0	-0.0
9.429	9.429	9.429	76.109	0.0	-0.0
9.43	9.43	9.43	0.0	76.108	-0.0
9.429	9.429	9.429	0.0	0.0	76.11

394.528	185.93	185.93	0.0	0.0	-0.0
185.93	394.528	185.93	-0.0	-0.0	-0.0
185.93	185.93	394.528	0.0	0.0	-0.0
-9.43	-9.43	-9.43	76.108	-0.0	0.0
-9.43	-9.43	-9.43	-0.0	76.108	-0.0
-9.429	-9.429	-9.429	0.0	-0.0	76.11

336.549	237.783	237.783	-0.0	-0.0	-0.0
237.783	336.549	237.783	-0.0	-0.0	0.0
237.783	237.783	336.549	0.0	0.0	-0.0
0.821	0.821	0.822	79.435	0.0	-0.0
-6.182	-6.183	-6.182	0.0	66.092	-0.0
0.821	0.822	0.821	-0.0	-0.0	79.435

351.012	246.274	246.274	-0.0	-0.0	0.0
246.274	351.012	246.274	-0.0	-0.0	-0.0
246.274	246.274	351.012	0.0	0.0	0.0
-2.986	-2.986	-2.986	74.23	-0.0	0.0
6.182	6.183	6.182	-0.0	66.092	-0.0
-0.821	-0.822	-0.821	-0.0	-0.0	79.435

62.968	8.137	8.147	0.233	-0.068	0.218
114.124	152.67	114.111	0.233	-0.065	0.219
169.791	169.762	244.086	0.128	-0.036	0.119
-1.652	-1.663	-1.657	87.797	-0.025	0.082
-1.655	-1.662	-1.656	0.088	87.683	0.082
-0.89	-0.98	-0.961	0.088	-0.023	88.022

244.207	169.485	169.475	-0.127	0.036	-0.119
10.874	65.708	10.893	-0.233	0.068	-0.218
10.875	10.902	65.698	-0.233	0.068	-0.219
1.652	1.662	1.657	87.62	0.024	-0.083
-0.062	-0.03	-0.041	-0.087	90.87	-0.082
1.653	1.664	1.654	-0.088	0.023	87.625

64.243	9.388	9.389	0.023	-0.007	0.022
115.064	153.83	115.063	0.023	-0.007	0.022
115.063	115.061	153.831	0.023	-0.007	0.022
-0.166	-0.167	-0.166	87.706	-0.002	0.008
-0.166	-0.167	-0.166	0.009	87.695	0.008
0.012	0.01	0.011	0.01	-0.003	95.225

154.085	115.278	115.277	-0.023	0.007	-0.022
115.275	154.088	115.277	-0.023	0.007	-0.022
115.276	115.278	154.087	-0.023	0.007	-0.022
0.093	0.103	0.099	87.689	0.002	-0.008
0.166	0.167	0.166	-0.009	87.7	-0.008
0.166	0.167	0.166	-0.009	0.002	87.689

64.372	9.521	9.521	0.002	-0.001	0.002
9.521	64.372	9.521	0.002	-0.001	0.002
9.521	9.521	64.372	0.002	-0.001	0.002
-0.016	-0.017	-0.017	87.697	-0.0	0.001
-0.017	-0.016	-0.017	0.001	87.696	0.001
-0.009	-0.01	-0.012	0.001	-0.0	87.697

64.385	9.529	9.528	0.002	-0.001	0.002
9.528	64.385	9.529	0.002	-0.001	0.002
9.53	9.53	64.385	-0.002	0.001	-0.002
0.016	0.017	0.017	87.695	0.0	-0.001
0.005	0.005	0.005	-0.001	89.857	-0.001
0.017	0.017	0.016	-0.001	0.0	87.695

Free Surface Formation Energy Predictions

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

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

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
The calculation only performs straight cuts along crystallographic planes and static relaxations. Lower energy configurations may exist that require atomic restructuring of the surfaces.
Multiple values may be listed for a given plane followed by a number indicating different unique atomic planar cuts for the same theoretical plane.
NIST disclaimer

Version Information:

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

Composition:

Prototype:

a₀:

Download raw data

Surface	γ_fs (mJ/m²)
(321)	1829.98
(320)	1845.98
(110)	1969.49
(211)	2011.92
(331)	2015.96
(221)	2053.54
(210)	2090.89
(332)	2163.92
(322)	2221.95
(311)	2283.9
(111)	2375.76
(310)	2442.1
(100)	3558.17

Stacking Fault Energy Predictions

Stacking fault energy plots and maps are displayed for select crystals. The values are computed by

Starting with a bulk crystal system
Creating a free surface along one of the system's periodic boundaries and using force minimization to relax it
The system is sliced in half along a crystallographic plane parallel to the free surface. One half of the system is shifted relative to the other
The atoms in the shifted system are allowed to relax only in the direction normal to the shifting plane
The stacking fault energy for a given shift is computed by comparing the energy of the system before and after applying the shift, and dividing by the area of the fault plane

The calculation method used is available as the iprPy stacking_fault_map_2D 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.
Values between the measured points are interpolated and therefore may not perfectly capture minima and maxima.
Multiple values may be listed for a given plane followed by a number indicating different unique atomic planar cuts for the same theoretical plane.
NIST disclaimer

Version Information:

2022-06-28. Table added for intrinsic and unstable energies, and ideal shear stresses. Plots (and table) now ordered by the associated planes.
2019-11-14. Calculations for the alternate #2 plane slices are now different from the #1 plane slices. The 1D plotting vectors have been changed to avoid duplicates. Minor improvements to how the 2D plots are displayed.
2019-08-07. Plots added.

Composition:

Prototype:

a₀:

plane:

Stacking fault energies in mJ/m² and ideal shears in GPa

E_usf a/2 [-1 1 -1]	935.64
τ_ideal a/2 [-1 1 -1]	38.47

Download raw data

plot:

Point Defect Formation Energy Predictions

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

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

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

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for changes in calculation methods, simulation software and implementations of the interatomic potentials.
The computed formation energy and elastic dipole tensor values are sensitive to the size of the system used. The 12x12x12 supercell size was selected as it should provide a decent approximation of the true bulk values.
The tests for identifying configuration relaxations are not guaranteed to be comprehensive or suitable for all point defect types. The table only shows the point defects that are consistent with the ideal configurations for that defect type, and the lowest energy interstitial.
The "relaxed interstitial" label indicates that the structure is not consistent with any of the known ideal interstitial configurations. No information is provided as to what that relaxed strucutre is, whether it is an unknown structure, a "near"-ideal defect, or a collapse to amorphous.
NIST disclaimer

Composition:

Prototype:

a₀:

Download raw data

Point Defect	E_f (eV)	p₁₁ (eV)	p₂₂ (eV)	p₃₃ (eV)	p₁₂ (eV)	p₁₃ (eV)	p₂₃ (eV)
vacancy	0.766	-24.581	-24.581	-24.581	0.0	0.0	0.0
1nn divacancy	1.453	-45.08	-45.08	-45.08	-0.606	-0.606	-0.606
2nn divacancy	2.019	-40.565	-40.565	-33.806	-0.0	0.0	0.0
100 dumbbell	3.926	88.79	88.79	84.801	-0.0	0.0	0.0
octahedral interstitial	4.219	85.281	81.17	81.17	0.0	0.0	0.0
111 dumbbell	5.213	114.136	114.136	114.136	-2.336	-2.336	-2.336
crowdion interstitial	5.217	120.977	120.977	120.977	-4.343	-4.343	-4.343

1637.172	1634.257	669.171	17.89	0.022	-0.092
-727.171	-478.235	-1171.656	-13.499	0.033	-0.147
360.771	360.773	998.358	-0.0	0.0	0.0
-786.824	-810.961	673.726	75.596	-0.014	0.062
-972.1	-970.639	-1412.54	0.161	129.111	12.822
-1641.428	-1641.891	-422.848	-0.051	8.822	24.619

-1112.649	-1166.336	-183.302	16.179	-0.016	0.082
352.331	784.673	356.265	-4.79	-0.001	0.0
1108.126	1106.286	2102.967	-0.202	-0.032	0.147
985.085	957.748	1412.502	128.928	-0.027	0.117
798.453	799.228	-673.726	0.085	75.691	11.619
1011.064	1009.499	1890.516	-0.173	2.605	19.064

784.673	352.33	356.265	4.79	-0.0	0.0
352.33	784.673	356.265	-4.79	-0.0	-0.0
360.772	360.772	998.357	-0.0	-0.0	-0.0
4.79	-4.79	-0.0	242.606	-0.0	-0.0
116.657	116.747	35.922	0.01	40.694	14.897
-159.38	-159.413	-49.497	-0.004	8.965	34.458

329.124	142.593	244.92	12.231	-0.001	0.005
142.703	329.154	244.943	-12.244	-0.001	0.005
308.928	309.036	450.198	0.012	0.002	-0.009
71.462	41.983	123.522	91.979	-0.003	0.013
94.543	94.428	144.818	-0.013	59.584	5.162
159.416	159.45	49.467	0.004	8.964	34.454

390.337	214.888	246.244	11.994	0.0	-0.0
253.793	418.881	221.349	-11.742	0.0	-0.0
302.075	302.08	568.0	0.001	0.0	-0.0
18.134	-3.835	2.201	118.903	0.0	-0.0
7.146	7.152	2.201	0.001	118.906	10.986
-0.639	-0.634	-0.835	0.001	12.913	74.889

396.714	220.029	244.789	11.919	-0.0	0.0
219.953	396.37	244.623	-11.926	-0.0	0.0
226.66	226.658	434.887	-0.0	-0.0	0.0
3.839	-18.153	-2.203	118.776	-0.0	0.0
-7.146	-7.152	-2.201	-0.001	118.906	10.987
0.639	0.633	0.835	-0.001	12.913	74.89

882.934	449.701	378.247	13.979	0.001	0.0
351.764	957.537	230.578	-37.51	0.002	0.001
540.636	540.642	394.462	0.004	-0.001	0.001
316.409	299.34	-134.772	61.051	-0.001	-0.0
0.004	0.007	0.006	-0.002	192.444	37.509
128.352	128.348	112.811	0.004	11.53	207.638

582.079	187.225	161.265	8.742	0.001	-0.0
351.764	957.547	230.561	-37.509	0.001	-0.001
-51.767	-51.767	614.625	-0.0	0.0	-0.002
-116.482	-139.659	-112.557	98.387	-0.001	-0.0
-0.004	-0.006	-0.006	0.003	192.442	37.508
-128.351	-128.348	-112.811	-0.004	11.529	207.639

760.298	344.39	291.868	11.617	-0.0	-0.0
344.39	760.308	291.864	-11.618	-0.0	-0.0
228.755	228.754	610.603	0.0	0.0	-0.0
42.171	21.572	-10.197	67.56	0.0	0.0
13.233	13.234	11.631	0.001	95.264	10.728
-0.0	0.0	0.001	0.0	37.509	302.886

678.416	310.474	279.184	5.076	0.0	-0.0
351.766	957.541	230.566	-37.51	-0.0	0.0
237.794	237.794	489.479	-0.0	0.0	0.0
-21.053	-46.969	23.956	68.476	0.0	0.0
-13.233	-13.234	-11.631	-0.001	95.264	10.728
0.0	-0.0	-0.001	-0.0	37.509	302.886

685.8	315.016	252.798	4.228	-0.0	0.0
351.767	957.54	230.568	-37.509	-0.0	-0.0
268.887	268.887	485.112	-0.0	-0.0	0.0
19.956	-11.841	-3.792	66.365	-0.0	0.0
1.335	1.335	1.173	-0.0	94.399	10.49
1.418	1.419	1.247	0.0	8.792	197.593

680.426	308.233	258.865	11.695	0.0	0.0
326.961	713.165	287.154	-7.566	-0.0	-0.0
263.651	263.651	486.666	-0.0	-0.0	-0.0
-0.582	-6.438	2.069	63.314	0.0	-0.0
-1.335	-1.335	-1.173	0.0	94.399	10.49
-1.418	-1.419	-1.247	-0.0	8.792	197.593

16742.351	16825.23	26773.429	-60.311	0.001	-0.0
5355.929	5525.443	-3166.074	5.478	0.001	-0.0
14655.138	14655.137	23861.643	-0.004	-0.003	0.0
14502.735	14418.755	23563.207	67.298	-0.003	0.0
16509.795	16508.914	29345.364	0.024	36.57	-906.673
16440.674	16440.697	25635.54	-0.003	-84.369	-1310.609

-17518.763	-14889.721	-25616.502	-84.573	0.001	0.0
-14908.296	-17536.404	-25600.908	84.419	0.004	0.001
-14293.464	-14293.463	-23293.271	0.02	-0.001	-0.0
441.339	446.164	5563.821	-54.069	0.001	-0.0
-16509.797	-16508.915	-29345.362	-0.025	36.581	-906.673
-16440.674	-16440.698	-25635.543	0.005	-84.369	-1310.61

-1.992	109.237	-443.534	-2.517	0.0	-0.0
109.271	-1.92	-443.504	2.517	0.0	0.0
1632.976	1632.976	2658.885	-0.001	-0.0	-0.0
496.202	507.179	-338.943	111.74	0.0	-0.0
2316.153	2316.153	2010.028	0.001	98.835	-44.429
0.0	0.0	-0.001	-0.0	-12.527	258.817

47.115	198.245	652.256	-2.53	0.0	-0.0
-1137.346	-1167.043	-2286.209	61.037	0.0	-0.0
-732.424	-732.424	-263.906	-0.0	0.0	-0.0
-2360.211	-2271.37	-2010.054	98.685	-0.0	-0.0
-2316.153	-2316.153	-2010.029	-0.001	98.836	-44.429
-0.0	-0.0	0.001	-0.0	-12.527	258.817

653.571	430.744	447.688	-3.193	-0.0	-0.0
386.512	580.993	201.694	5.991	-0.0	0.0
280.033	280.033	378.528	-0.0	-0.0	-0.0
168.136	141.975	283.103	76.419	-0.0	0.0
146.922	146.923	217.95	-0.001	107.078	-49.638
162.984	162.982	263.95	-0.0	5.488	21.51

376.949	165.28	138.532	-28.232	0.0	-0.0
165.296	377.101	138.569	28.225	0.0	-0.0
135.108	135.108	130.399	0.0	0.0	0.0
-117.913	-162.952	-223.373	73.03	0.0	-0.0
-146.922	-146.923	-217.95	0.001	107.079	-49.638
-168.918	-168.923	-269.827	0.001	2.575	105.638

-687.902	-844.364	-1727.83	0.039	0.195	-0.0
187.667	591.733	255.474	0.0	-0.0	-0.0
250.214	250.215	619.123	0.0	-0.0	-0.0
-1047.477	-1051.732	-1911.705	36.287	0.152	-0.0
-161.318	-168.25	14.696	0.008	-122.003	-0.0
-1047.657	-1050.877	-1905.327	0.038	0.19	-0.58

1402.78	1250.272	2087.07	-0.04	-0.202	0.0
187.666	591.733	255.474	-0.0	0.0	0.0
563.152	565.611	943.742	0.03	0.151	0.0
1015.726	1015.671	1846.464	19.273	0.0	0.0
1033.307	1037.602	1875.968	-0.069	22.503	0.0
1033.537	1038.352	1894.946	-0.036	-0.178	-35.803

257.923	107.61	-2.299	0.01	0.048	-0.0
103.585	258.964	-1.926	0.006	0.032	-0.0
69.542	69.232	40.673	0.004	0.02	-0.0
-102.846	-103.223	-187.614	63.061	0.02	-0.0
-46.646	-46.389	-77.413	0.006	55.667	-0.0
-105.465	-105.639	-192.511	0.004	0.018	1.035

457.248	295.9	347.191	-0.009	-0.047	0.0
296.951	471.347	371.101	-0.004	-0.021	0.0
275.275	275.455	412.038	-0.002	-0.013	0.0
46.643	46.386	77.401	55.64	-0.029	0.0
102.846	103.223	187.614	-0.004	63.038	0.0
91.116	89.991	167.091	-0.006	-0.03	-7.656

357.728	183.512	160.216	0.0	0.001	-0.0
182.958	357.682	160.215	0.0	0.002	-0.0
163.315	163.348	212.842	-0.001	-0.005	-0.0
-9.102	-9.038	-16.423	65.806	0.002	-0.0
-10.388	-10.424	-19.029	0.0	64.748	-0.0
-10.441	-10.535	-18.756	0.0	0.002	-2.341

378.648	204.15	198.338	-0.0	-0.002	0.0
204.119	378.678	198.338	-0.0	-0.002	0.0
184.548	184.586	250.588	-0.0	-0.002	0.0
10.388	10.425	19.029	64.746	-0.002	-0.0
9.365	9.316	16.899	-0.0	65.688	0.0
3.52	3.563	5.853	0.001	0.005	2.0

26830.183	26716.492	31913.464	4.11	0.0	0.002
452.696	1129.715	466.081	2.379	-0.001	0.001
4988.98	4988.973	9136.865	-0.0	-0.001	0.001
-2.372	2.381	-0.005	371.133	-0.001	0.002
4955.332	4955.324	8005.696	0.0	241.397	18.294
26606.94	26606.935	40952.278	-0.0	-21.701	117.442

-4085.398	-4333.608	-8319.089	36.748	-0.001	-0.002
-6756.471	-6617.616	-29224.533	71.851	0.0	-0.002
-15736.141	-15736.135	-21175.894	0.001	0.0	-0.002
-8816.335	-8916.927	-10077.39	102.434	0.0	-0.001
-4955.331	-4955.326	-8005.696	0.0	241.399	18.291
-10023.482	-10023.474	-27091.533	0.0	-26.415	-79.092

2196.627	1932.213	3942.728	-66.482	-0.0	0.0
845.672	1296.692	1118.374	-18.457	-0.0	0.0
1809.133	1809.131	2065.605	0.0	0.0	0.0
624.0	767.646	2945.554	66.765	0.0	0.0
0.001	-0.0	-0.001	-0.0	371.134	-2.38
1591.142	1591.139	2107.656	-0.0	15.719	-180.422

-1544.4	-1188.77	-1850.163	15.201	0.0	-0.0
452.678	1129.715	466.081	2.38	-0.0	-0.0
-394.52	-394.519	-2517.344	0.0	-0.0	-0.0
-835.759	-936.231	-1007.69	102.686	0.0	-0.0
-0.001	0.0	0.001	0.0	371.133	-2.38
-884.293	-884.292	-1005.357	0.0	50.091	-82.817

531.819	526.737	455.918	40.638	0.0	0.0
481.142	414.131	414.201	-14.374	-0.0	0.0
427.988	427.988	579.569	-0.0	-0.0	0.0
80.084	8.848	82.226	183.38	-0.0	0.0
78.659	78.658	288.491	-0.0	55.21	-61.804
129.232	129.229	174.98	0.0	10.81	-69.086

429.08	356.62	258.996	37.841	0.0	-0.0
189.401	153.19	-3.358	25.149	0.0	-0.0
165.832	165.832	29.336	-0.0	0.0	-0.0
-115.417	-63.58	-254.849	27.149	-0.0	-0.0
-78.659	-78.658	-288.491	0.0	55.21	-61.804
-85.951	-85.948	-251.288	-0.0	-26.484	-15.684