× 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.

2017--Zhou-X-W-Jones-R-E-Chu-K--In-Ga-N

Citation: X.W. Zhou, R.E. Jones, and K. Chu (2017), "Polymorphic improvement of Stillinger-Weber potential for InGaN", Journal of Applied Physics, 122(23), 235703. DOI: 10.1063/1.5001339.

Abstract: A Stillinger-Weber potential is computationally very efficient for molecular dynamics simulations. Despite its simple mathematical form, the Stillinger-Weber potential can be easily parameterized to ensure that crystal structures with tetrahedral bond angles (e.g., diamond-cubic, zinc-blende, and wurtzite) are stable and have the lowest energy. As a result, the Stillinger-Weber potential has been widely used to study a variety of semiconductor elements and alloys. When studying an A-B binary system, however, the Stillinger-Weber potential is associated with two major drawbacks. First, it significantly overestimates the elastic constants of elements A and B, limiting its use for systems involving both compounds and elements (e.g., an A/AB multilayer). Second, it prescribes equal energy for zinc-blende and wurtzite crystals, limiting its use for compounds with large stacking fault energies. Here, we utilize the polymorphic potential style recently implemented in LAMMPS to develop a modified Stillinger-Weber potential for InGaN that overcomes these two problems.

LAMMPS pair_style polymorphic (2017--Zhou-X-W--In-Ga-N--LAMMPS--ipr1)

See Computed Properties
Notes: This file was provided by Xiaowang Zhou (Sandia) on 16 August 2019.
File(s):

InGaN.psw

Implementation Information

This page displays computed properties for the 2017--Zhou-X-W--In-Ga-N--LAMMPS--ipr1 implementation of the 2017--Zhou-X-W-Jones-R-E-Chu-K--In-Ga-N potential. Computed values for other implementations can be seen by clicking on the links below:

2017--Zhou-X-W--In-Ga-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

2017--Zhou-X-W--In-Ga-N--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2017--Zhou-X-W--In-Ga-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

2017--Zhou-X-W--In-Ga-N--LAMMPS--ipr1/EvsR.Ga

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-1214526
A15--beta-W = oqmd-1214971, oqmd-1280429
A2--W--bcc = oqmd-1215149
A3'--alpha-La--double-hcp = oqmd-1215417
A3--Mg--hcp = oqmd-1215327
A4--C--dc = oqmd-1215506
A5--beta-Sn = oqmd-1215595
A6--In--bct = mp-140, oqmd-675527, oqmd-676193, oqmd-1215684

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	-2.7928	-2.7928	3.0594	3.0594	4.8387	90.0	90.0	120.0
oqmd-1216040	dynamic	-2.7862	-2.7862	3.0505	3.0505	21.924	90.0	90.0	120.0
oqmd-1216040	static	-2.7862	-2.7862	3.0505	3.0505	21.9218	90.0	90.0	120.0
A3'--alpha-La--double-hcp	static	-2.7831	-2.7831	3.0461	3.0461	9.7807	90.0	90.0	120.0
A2--W--bcc	dynamic	-2.7763	-2.7763	3.3198	3.3198	3.3198	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-2.7749	-2.7749	4.2907	4.2907	4.2907	90.0	90.0	90.0
oqmd-107684	static	-2.7744	-2.7744	4.2887	4.2899	8.585	90.0	90.0	90.0
oqmd-107684	box	-2.7648	-2.7648	4.2489	4.2776	8.6455	90.0	90.0	90.0
mp-1007857	box	-2.7566	-2.7566	4.2091	4.2737	8.6899	90.0	90.0	90.0
mp-569423	dynamic	-2.7297	-2.7297	6.2673	6.2673	6.2673	90.0	90.0	90.0
oqmd-1214793	dynamic	-2.7265	-2.7265	10.1248	10.1248	10.1248	90.0	90.0	90.0
oqmd-1214793	box	-2.7254	-2.7254	10.1215	10.1215	10.1215	90.0	90.0	90.0
oqmd-1214882	dynamic	-2.6852	-2.6852	7.1721	7.1721	7.1721	90.0	90.0	90.0
oqmd-1214882	box	-2.6841	-2.6841	7.1804	7.1804	7.1804	90.0	90.0	90.0
oqmd-1215060	box	-2.6809	-2.6809	5.0116	10.6525	2.9729	90.0	90.0	90.0
mp-10021	static	-2.6732	-2.6732	2.8418	8.834	3.1435	90.0	90.0	90.0
mp-10021	box	-2.673	-2.673	2.8402	8.8503	3.1394	90.0	90.0	90.0
oqmd-8115	box	-2.6693	-2.6693	2.8502	8.7648	3.1642	90.0	90.0	90.0
A15--beta-W	dynamic	-2.6649	-2.6649	5.1489	5.1489	5.1489	90.0	90.0	90.0
A5--beta-Sn	box	-2.6134	-2.6134	5.4257	5.4257	2.8658	90.0	90.0	90.0
oqmd-4248	box	-2.6001	-2.6001	2.8782	7.68	3.9355	90.0	104.3	90.0
mp-569007	dynamic	-2.5682	-2.5682	9.2555	9.2555	16.996	90.0	90.0	120.0
mp-569007	static	-2.5654	-2.5654	9.2116	9.2116	17.0973	90.0	90.0	120.0
oqmd-2215	box	-2.5653	-2.5653	9.2383	9.2383	17.0209	90.0	90.0	120.0
mp-569007	box	-2.5651	-2.5651	9.2088	9.2088	17.1064	90.0	90.0	120.0
oqmd-2295	static	-2.5583	-2.5583	10.5238	13.8438	5.3671	90.0	90.0	90.0
mp-567540	static	-2.5574	-2.5574	10.5311	13.8404	5.364	90.0	90.0	90.0
oqmd-2295	box	-2.5511	-2.5511	10.6028	13.7797	5.3504	90.0	90.0	90.0
mp-567540	box	-2.5502	-2.5502	10.5944	13.7947	5.3497	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-2.3686	-2.3686	2.7635	2.7635	2.7635	90.0	90.0	90.0
oqmd-1215862	box	-2.3667	-2.3667	3.9094	3.9094	4.7865	90.0	90.0	120.0
oqmd-1214704	box	-2.0551	-2.0551	4.7501	8.1986	4.4497	90.0	90.0	90.0
oqmd-676227	box	-2.0536	-2.0536	4.7506	8.1778	4.4593	90.0	90.0	90.0
mp-142	box	-2.0532	-2.0532	4.7482	8.1806	4.4592	90.0	90.0	90.0
A7--alpha-As	box	-1.8714	-1.8714	3.5292	3.5292	13.2954	90.0	90.0	120.0
mp-1067880	box	-1.8238	-1.8238	8.1572	4.5455	4.7864	90.0	90.0	90.0
oqmd-686543	box	-1.8125	-1.8125	8.1176	4.5614	4.8068	90.0	90.0	90.0
oqmd-1215951	box	-1.7379	-1.7379	4.7238	4.7238	5.3707	90.0	90.0	120.0
A4--C--dc	static	-1.1348	-1.1348	6.2217	6.2217	6.2217	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-1.6746	-1.6746	6.6521	6.6521	6.6521	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	-1.5071	-1.5071	6.3632	6.3632	6.3632	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-1246567	dynamic	-4.3124	-4.3124	9.8795	5.7127	5.3871	90.0	90.0	90.0
mp-1246567	box	-3.9915	-3.9915	10.1361	5.803	5.4175	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	box	-2.0531	-2.0531	5.6537	5.6537	5.6537	90.0	90.0	90.0
oqmd-1233019	box	-2.016	-2.016	5.5215	5.5215	3.4222	90.0	90.0	90.0
oqmd-1239212	box	-0.9676	-0.9676	9.8685	9.8685	9.8685	90.0	90.0	90.0
oqmd-1239212	static	-0.9676	-0.9676	9.8602	9.8602	9.8602	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-427097	dynamic	-3.6987	-3.6987	5.5191	5.5191	15.7805	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-1184811	dynamic	-2.6203	-2.6203	6.1854	6.1854	5.0016	90.0	90.0	120.0
mp-1184811	box	-2.6178	-2.6178	6.1979	6.1979	4.984	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-2.612	-2.612	4.3597	4.3597	4.3597	90.0	90.0	90.0
D0_3--BiF3	static	-2.5059	-2.5059	6.8717	6.8717	6.8717	90.0	90.0	90.0
A15--Cr3Si	static	-2.456	-2.456	5.5394	5.5394	5.5394	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-1223879	dynamic	-4.2202	-4.2202	3.3061	3.3061	10.5676	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-323935	box	-2.0105	-2.0105	7.3806	7.3806	3.2902	90.0	90.0	120.0
L1_2--AuCu3	static	-1.929	-1.929	3.8433	3.8433	3.8433	90.0	90.0	90.0
oqmd-302022	static	-1.893	-1.893	3.7592	3.7592	8.0007	90.0	90.0	90.0
D0_3--BiF3	static	-1.8029	-1.8029	6.2068	6.2068	6.2068	90.0	90.0	90.0
A15--Cr3Si	static	-1.7474	-1.7474	4.8473	4.8473	4.8473	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_0--AuCu	dynamic	-2.5038	-2.5038	3.0608	3.0608	4.6208	90.0	90.0	90.0
B2--CsCl	box	-2.4002	-2.4002	3.5961	3.5961	3.5961	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-2.1508	-2.1508	5.8898	5.8898	5.8898	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-0.9211	-0.9211	6.4413	6.4413	6.4413	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-1.766	-1.766	6.9034	6.9034	6.9034	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	-1.5998	-1.5998	6.6132	6.6132	6.6132	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-2.4427	-2.4427	4.5666	4.5666	4.5666	90.0	90.0	90.0
mp-1184904	dynamic	-2.4413	-2.4413	4.512	4.512	9.5039	90.0	90.0	90.0
D0_3--BiF3	static	-2.3789	-2.3789	7.3593	7.3593	7.3593	90.0	90.0	90.0
A15--Cr3Si	box	-2.3006	-2.3006	5.8338	5.8338	5.8338	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-1120750	dynamic	-4.0223	-4.0223	6.724	6.724	5.4544	90.0	90.0	120.0
mp-1224009	dynamic	-3.9868	-3.9868	3.3766	3.3766	11.0946	90.0	90.0	120.0
mp-1120750	box	-3.7135	-3.7135	6.9304	6.9304	5.7205	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-2.3387	-2.3387	6.4679	6.4679	6.4679	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-97043	dynamic	-4.4012	-4.4012	3.1779	3.1779	5.1725	90.0	90.0	120.0
oqmd-97043	box	-4.401	-4.401	3.1759	3.1759	5.1801	90.0	90.0	120.0
mp-804	box	-4.4007	-4.4007	3.1751	3.1751	5.1832	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	dynamic	-4.3953	-4.3953	4.4907	4.4907	4.4907	90.0	90.0	90.0
mp-1181864	dynamic	-4.2	-4.2	3.1756	3.1756	10.6808	90.0	90.0	120.0
mp-1181864	static	-4.1998	-4.1998	3.1758	3.1758	10.6861	90.0	90.0	120.0
mp-1181864	box	-4.1611	-4.1611	3.1879	3.1879	10.741	90.0	90.0	120.0
mp-1244934	dynamic	-3.7166	-3.7166	10.2664	11.1267	11.3429	96.1	90.7	94.5
mp-1245075	dynamic	-3.6413	-3.6413	10.5774	10.6816	10.7359	85.9	87.7	89.5
mp-1245033	dynamic	-3.611	-3.611	10.5403	10.8512	10.8587	84.1	89.9	82.9
mp-1245132	dynamic	-3.5946	-3.5946	10.7275	10.815	10.8238	82.4	83.8	89.5
mp-1244927	dynamic	-3.5746	-3.5746	10.6428	10.6967	10.9426	89.8	86.1	84.9
mp-1245286	dynamic	-3.5537	-3.5537	10.7448	10.7717	10.8731	89.5	89.7	84.5
mp-1245138	dynamic	-3.5377	-3.5377	10.6797	10.7212	10.9442	93.5	91.7	91.1
mp-1245150	dynamic	-3.5062	-3.5062	10.3753	10.6194	11.4032	86.6	89.3	82.9
mp-1245233	dynamic	-3.4917	-3.4917	10.5203	11.0061	11.1443	89.7	88.0	76.9
mp-1244866	dynamic	-3.4865	-3.4865	10.0341	10.1914	12.3653	84.2	86.9	83.8
mp-1245002	dynamic	-3.4837	-3.4837	10.6475	10.7773	11.0031	92.0	95.2	97.5
mp-1245030	dynamic	-3.4676	-3.4676	10.7663	10.7938	10.8294	93.3	93.6	92.4
mp-1245013	dynamic	-3.4665	-3.4665	10.6062	10.7867	11.0367	87.6	89.5	88.4
mp-1244998	dynamic	-3.4574	-3.4574	10.6125	10.6375	11.2171	95.8	91.1	94.8
mp-1245302	dynamic	-3.4542	-3.4542	10.5871	10.6054	11.2083	85.7	89.3	88.1
mp-1245258	dynamic	-3.4502	-3.4502	10.5812	10.8473	11.2098	92.7	96.6	96.0
mp-1245165	dynamic	-3.4394	-3.4394	10.562	11.1803	11.2146	93.4	91.6	90.5
mp-1245326	dynamic	-3.4317	-3.4317	10.7695	10.8639	10.9829	87.9	87.3	89.8
mp-1244886	dynamic	-3.4312	-3.4312	10.6723	10.9636	11.1816	82.3	86.3	86.3
mp-1245148	dynamic	-3.4123	-3.4123	10.2814	10.9081	11.4639	87.0	87.4	87.6
mp-1245295	dynamic	-3.4061	-3.4061	10.5873	10.7221	11.3052	89.3	85.5	89.6
mp-1245172	dynamic	-3.398	-3.398	10.3471	10.4259	11.8118	88.2	88.6	87.9
mp-1244884	dynamic	-3.3939	-3.3939	10.4261	10.9104	11.5648	89.6	85.4	90.0
mp-1245288	dynamic	-3.3893	-3.3893	10.6224	10.9617	11.2668	95.2	91.9	93.1
mp-1244995	dynamic	-3.3813	-3.3813	10.3228	11.0617	11.3902	93.6	97.0	93.6
mp-1244903	dynamic	-3.3676	-3.3676	9.5548	11.513	12.2031	83.6	79.3	84.7
oqmd-1108167	static	-3.3529	-3.3529	5.6635	3.2595	5.6002	90.0	90.0	90.0
mp-1245244	dynamic	-3.3282	-3.3282	10.9721	11.0674	11.1013	91.1	91.7	93.8
mp-1244984	dynamic	-3.1321	-3.1321	10.8026	11.8403	13.1135	74.9	85.1	77.9
mp-1007824	static	-3.0556	-3.0556	3.2202	3.2202	5.8726	90.0	90.0	120.0
oqmd-1108167	box	-2.9611	-2.9611	5.8346	3.3259	5.5588	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-2.9129	-2.9129	4.8194	4.8194	4.8194	90.0	90.0	90.0
oqmd-1229533	box	-2.5493	-2.5493	3.2825	3.2825	3.2439	90.0	90.0	120.0
B2--CsCl	static	-2.4129	-2.4129	3.078	3.078	3.078	90.0	90.0	90.0
oqmd-101873	box	-1.0669	-1.0669	5.3729	5.3729	7.4233	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	box	-1.9514	-1.9514	6.0551	6.0551	6.0551	90.0	90.0	90.0
oqmd-1239211	static	-1.583	-1.583	9.3034	9.3034	9.3034	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	box	-2.1022	-2.1022	4.4047	4.4047	4.4047	90.0	90.0	90.0
D0_3--BiF3	static	-2.0479	-2.0479	6.884	6.884	6.884	90.0	90.0	90.0
A15--Cr3Si	static	-1.9664	-1.9664	5.4451	5.4451	5.4451	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	static	-2.489	-2.489	3.346	3.346	5.38	90.0	90.0	120.0
mp-1184502	dynamic	-2.4862	-2.4862	3.342	3.342	24.318	90.0	90.0	120.0
mp-1184502	box	-2.4859	-2.4859	3.3423	3.3423	24.3175	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-2.4848	-2.4848	3.3401	3.3401	10.831	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-2.4812	-2.4812	4.717	4.717	4.717	90.0	90.0	90.0
oqmd-1215247	static	-2.4778	-2.4778	3.2517	6.0017	5.4319	90.0	90.0	90.0
oqmd-1215247	box	-2.4684	-2.4684	3.2285	6.0588	5.4827	90.0	90.0	90.0
A2--W--bcc	dynamic	-2.4646	-2.4646	3.7796	3.7796	3.7796	90.0	90.0	90.0
A5--beta-Sn	static	-2.3881	-2.3881	5.8038	5.8038	3.1195	90.0	90.0	90.0
mp-1184693	static	-2.3858	-2.3858	11.5466	11.5466	11.5466	90.0	90.0	90.0
mp-1184693	box	-2.3834	-2.3834	11.5419	11.5419	11.5419	90.0	90.0	90.0
oqmd-1214891	static	-2.3671	-2.3671	8.1576	8.1576	8.1576	90.0	90.0	90.0
oqmd-1214891	box	-2.3657	-2.3657	8.1576	8.1576	8.1576	90.0	90.0	90.0
A15--beta-W	box	-2.3528	-2.3528	6.0965	6.0965	6.0965	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-2.1907	-2.1907	2.9926	2.9926	2.9926	90.0	90.0	90.0
oqmd-1215871	box	-2.1898	-2.1898	4.2329	4.2329	5.1824	90.0	90.0	120.0
A7--alpha-As	box	-1.9526	-1.9526	3.499	3.499	18.9329	90.0	90.0	120.0
oqmd-1215960	box	-1.6245	-1.6245	5.1893	5.1893	5.7439	90.0	90.0	120.0
A4--C--dc	box	-0.9547	-0.9547	6.4497	6.4497	6.4497	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	box	-1.8326	-1.8326	6.2451	6.2451	6.2451	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	box	-1.5528	-1.5528	4.2826	4.2826	4.2826	90.0	90.0	90.0
D0_3--BiF3	static	-1.4808	-1.4808	6.8434	6.8434	6.8434	90.0	90.0	90.0
A15--Cr3Si	static	-1.3928	-1.3928	5.388	5.388	5.388	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-22205	dynamic	-3.7703	-3.7703	3.5264	3.5264	5.7128	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	dynamic	-3.7653	-3.7653	4.9797	4.9797	4.9797	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-2.8899	-2.8899	5.0911	5.0911	5.0911	90.0	90.0	90.0
B2--CsCl	box	-2.3898	-2.3898	3.2819	3.2819	3.2819	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-2.0604	-2.0604	6.4846	6.4846	6.4846	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	static	-2.2151	-2.2151	4.443	4.443	4.443	90.0	90.0	90.0
D0_3--BiF3	static	-2.1723	-2.1723	6.9323	6.9323	6.9323	90.0	90.0	90.0
A15--Cr3Si	static	-2.1321	-2.1321	5.454	5.454	5.454	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	box	-3.838	-3.838	3.1768	3.1768	5.1877	90.0	90.0	120.0
A3--Mg--hcp	box	-3.838	-3.838	3.1768	3.1768	5.1877	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-3.838	-3.838	3.1768	3.1768	10.3755	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-3.838	-3.838	4.4927	4.4927	4.4927	90.0	90.0	90.0
A2--W--bcc	dynamic	-3.8085	-3.8085	3.5093	3.5093	3.5093	90.0	90.0	90.0
oqmd-1214901	dynamic	-3.7234	-3.7234	7.6981	7.6981	7.6981	90.0	90.0	90.0
A15--beta-W	dynamic	-3.6851	-3.6851	5.6139	5.6139	5.6139	90.0	90.0	90.0
mp-25	dynamic	-3.5332	-3.5332	5.6503	5.6503	5.6503	90.0	90.0	90.0
A5--beta-Sn	static	-2.4222	-2.4222	5.791	5.791	3.0293	90.0	90.0	90.0
oqmd-1215257	box	-2.0454	-2.0454	4.4648	4.2816	5.9886	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-1.9506	-1.9506	3.1422	3.1422	3.1422	90.0	90.0	90.0
oqmd-4724	box	-1.9118	-1.9118	5.1981	5.1981	5.1981	90.0	90.0	90.0
A7--alpha-As	box	-1.29	-1.29	4.12	4.12	12.9747	90.0	90.0	120.0
A4--C--dc	dynamic	-1.2737	-1.2737	7.3552	7.3552	7.3552	90.0	90.0	90.0
mp-999498	box	-0.9553	-0.9553	8.5927	8.5927	8.5927	90.0	90.0	90.0
mp-1080711	box	-0.7642	-0.7642	13.0393	13.0393	13.0393	90.0	90.0	90.0
oqmd-1214901	box	-0.6598	-0.6598	11.7142	11.7142	11.7142	90.0	90.0	90.0
mp-154	box	-0.3184	-0.3184	16.8037	16.8037	16.8037	90.0	90.0	90.0
mp-25	box	-0.3184	-0.3184	16.7566	16.7566	16.7566	90.0	90.0	90.0
oqmd-3234	box	-0.3184	-0.3184	14.1674	14.1674	14.1674	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:

84.647	135.254	20.671	0.0	0.0	-0.0
135.254	84.647	20.671	-0.0	-0.0	0.0
20.671	20.671	237.627	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	8.041	0.0	0.0
0.0	0.0	-0.0	-0.0	8.041	0.0
0.0	0.0	-0.0	0.0	0.0	-5.906

84.647	135.254	20.671	-0.0	-0.0	0.0
135.254	84.647	20.671	-0.0	-0.0	0.0
20.671	20.671	237.627	-0.0	0.0	-0.0
0.0	0.0	0.0	8.042	0.0	-0.0
0.0	-0.0	0.0	0.0	8.041	0.0
0.0	-0.0	0.0	0.0	-0.0	-5.906

84.647	135.254	20.671	-0.0	-0.0	-0.0
135.254	84.647	20.671	0.0	-0.0	-0.0
20.671	20.671	237.627	0.0	-0.0	0.0
0.0	-0.0	0.0	8.041	-0.0	-0.0
-0.0	0.0	0.0	0.0	8.041	-0.0
0.0	0.0	0.0	0.0	0.0	-5.906

84.646	135.254	20.672	-0.0	0.0	0.0
135.254	84.646	20.672	0.0	0.0	0.0
20.671	20.671	237.628	-0.0	0.0	-0.0
-0.0	0.0	-0.0	8.041	0.0	0.0
0.0	-0.0	-0.0	-0.0	8.041	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	-5.906

84.647	135.253	20.67	-0.0	-0.0	0.0
135.253	84.647	20.67	-0.0	-0.0	-0.0
20.671	20.671	237.626	-0.0	-0.0	0.0
0.0	-0.0	0.0	8.041	-0.0	-0.0
-0.0	0.0	0.0	-0.0	8.041	-0.0
0.0	0.0	0.0	0.0	-0.0	-5.906

41.674	-3.745	18.737	-35.438	0.0	-0.0
-3.745	41.674	18.737	35.438	0.0	0.0
13.837	13.838	-32.359	-0.0	-0.0	-0.0
-35.438	35.438	0.0	35.392	0.0	0.0
0.0	0.0	0.0	-0.0	35.392	-35.438
0.0	0.0	0.0	-0.0	-35.438	22.71

41.674	-3.745	18.737	-35.438	-0.0	0.0
-3.745	41.674	18.737	35.438	-0.0	-0.0
13.837	13.837	-32.359	0.0	-0.0	0.0
-35.438	35.438	-0.0	35.392	-0.0	0.0
-0.0	-0.0	-0.0	0.0	35.392	-35.438
-0.0	-0.0	-0.0	0.0	-35.438	22.71

41.674	-3.745	18.737	-35.438	0.0	-0.0
-3.745	41.674	18.737	35.438	0.0	-0.0
13.837	13.837	-32.359	-0.0	0.0	-0.0
-35.438	35.438	0.0	35.392	0.0	-0.0
0.0	0.0	0.0	-0.0	35.392	-35.438
0.0	0.0	0.0	-0.0	-35.438	22.71

41.674	-3.745	18.737	-35.438	0.0	0.0
-3.745	41.674	18.737	35.438	-0.0	0.0
13.837	13.837	-32.359	-0.0	-0.0	0.0
-35.438	35.438	-0.0	35.392	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	35.392	-35.438
-0.0	-0.0	-0.0	0.0	-35.438	22.71

41.675	-3.745	18.737	-35.438	-0.0	0.0
-3.745	41.675	18.737	35.438	0.0	-0.0
13.838	13.838	-32.359	0.0	0.0	-0.0
-35.438	35.438	0.0	35.392	0.0	-0.0
0.0	0.0	0.0	-0.0	35.392	-35.438
0.0	0.0	0.0	-0.0	-35.438	22.71

41.674	-3.745	18.737	-35.438	0.0	0.0
-3.745	41.674	18.737	35.438	-0.0	0.0
13.837	13.837	-32.36	-0.0	-0.0	0.0
-35.438	35.438	-0.0	35.392	0.0	0.0
-0.0	-0.0	-0.0	0.0	35.392	-35.438
-0.0	-0.0	-0.0	0.0	-35.438	22.71

247.345	-38.521	-38.521	-0.0	-0.0	0.0
-38.521	247.345	-38.521	-0.0	0.0	0.0
-38.521	-38.521	247.345	-0.0	0.0	0.0
-0.0	0.0	-0.0	-38.521	0.0	0.0
0.0	0.0	-0.0	-0.0	-38.521	0.0
0.0	0.0	-0.0	-0.0	0.0	-38.521

247.345	-38.521	-38.521	0.0	-0.0	-0.0
-38.521	247.345	-38.521	0.0	-0.0	-0.0
-38.521	-38.521	247.345	0.0	-0.0	-0.0
0.0	-0.0	0.0	-38.521	-0.0	-0.0
-0.0	-0.0	0.0	0.0	-38.521	-0.0
-0.0	-0.0	-0.0	0.0	-0.0	-38.521

247.346	-38.521	-38.521	-0.0	0.0	0.0
-38.521	247.346	-38.521	-0.0	-0.0	0.0
-38.521	-38.521	247.346	-0.0	-0.0	0.0
0.0	0.0	-0.0	-38.521	0.0	0.0
0.0	0.0	-0.0	-0.0	-38.521	0.0
0.0	-0.0	0.0	-0.0	0.0	-38.521

247.345	-38.521	-38.521	0.0	-0.0	-0.0
-38.521	247.345	-38.521	-0.0	-0.0	-0.0
-38.521	-38.521	247.345	0.0	-0.0	-0.0
-0.0	-0.0	0.0	-38.521	-0.0	-0.0
-0.0	-0.0	0.0	0.0	-38.521	-0.0
-0.0	0.0	-0.0	0.0	-0.0	-38.521

247.346	-38.521	-38.521	-0.0	0.0	0.0
-38.521	247.346	-38.521	-0.0	-0.0	0.0
-38.521	-38.521	247.346	-0.0	0.0	0.0
0.0	0.0	-0.0	-38.521	-0.0	0.0
0.0	0.0	-0.0	-0.0	-38.521	0.0
0.0	-0.0	0.0	-0.0	0.0	-38.521

247.344	-38.521	-38.521	0.0	-0.0	-0.0
-38.521	247.344	-38.521	0.0	-0.0	-0.0
-38.521	-38.521	247.344	0.0	-0.0	-0.0
-0.0	-0.0	0.0	-38.521	-0.0	-0.0
-0.0	-0.0	0.0	0.0	-38.521	-0.0
-0.0	0.0	-0.0	0.0	-0.0	-38.521

174.634	10.441	6.822	-0.0	-0.0	0.0
10.661	136.602	90.882	-0.0	-0.0	-0.0
6.934	90.773	109.997	-0.0	0.0	-0.0
0.0	0.0	-0.0	91.372	-0.0	0.0
0.0	0.0	-0.0	-0.0	6.379	0.0
0.0	0.0	-0.0	-0.0	-0.0	6.913

174.633	10.441	6.822	0.0	-0.0	0.0
10.661	136.602	90.882	0.0	-0.0	0.0
6.934	90.773	109.997	0.0	0.0	-0.0
-0.0	-0.0	0.0	91.372	0.0	0.0
-0.0	-0.0	0.0	0.0	6.379	0.0
-0.0	-0.0	0.0	0.0	-0.0	6.913

174.634	10.441	6.822	-0.0	0.0	0.0
10.661	136.602	90.882	-0.0	-0.0	-0.0
6.934	90.773	109.997	-0.0	-0.0	0.0
0.0	0.0	-0.0	91.372	-0.0	-0.0
-0.0	0.0	-0.0	-0.0	6.379	0.0
0.0	-0.001	-0.0	-0.0	-0.0	-100.621

174.633	10.441	6.822	-0.0	0.0	-0.0
10.661	136.602	90.882	0.0	0.0	0.0
6.934	90.773	109.997	0.0	-0.0	-0.0
-0.0	-0.0	0.0	91.372	0.0	-0.0
0.0	-0.0	0.0	0.0	6.379	0.0
-0.0	0.001	0.0	0.0	0.0	-100.621

174.634	10.44	6.822	-0.0	0.0	0.0
10.661	136.603	90.882	-0.0	0.0	-0.0
6.933	90.773	109.997	-0.0	-0.0	-0.0
0.0	0.0	-0.0	91.372	-0.0	0.0
-0.0	0.0	-0.0	-0.0	6.379	0.0
-1.081	0.748	0.326	0.0	0.0	-3289.956

174.633	10.441	6.822	0.0	0.0	-0.0
10.661	136.601	90.882	0.0	0.0	-0.0
6.934	90.773	109.997	0.0	0.0	0.0
-0.0	-0.0	0.0	91.372	0.0	-0.0
0.0	-0.0	0.0	0.0	6.379	0.0
1.081	-0.748	-0.326	-0.0	0.0	-3289.955

55.588	39.304	34.184	0.0	0.0	-0.0
39.689	74.198	31.29	0.0	0.0	0.0
35.416	32.138	91.474	0.0	0.0	0.0
-0.0	-0.0	0.0	31.789	0.0	0.0
-0.0	-0.0	0.0	0.0	34.683	0.0
-0.0	-0.0	0.0	0.0	0.0	38.108

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)
(100)	1604.19
(111)	1674.22
(332)	1703.71
(221)	1751.72
(322)	1772.41
(331)	1794.15
(110)	1813.28
(310)	1815.45
(211)	1818.67
(311)	1823.07
(210)	1855.85
(321)	1858.53
(320)	1860.21

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 [0 -1 1]	512.87
τ_ideal a/2 [0 -1 1]	5.64

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)
100 dumbbell	2.39	4.429	4.429	6.171	0.0	-0.0	0.0
110 dumbbell	2.509	8.018	4.27	4.27	0.0	0.0	4.429
crowdion interstitial	2.509	4.271	4.271	8.024	4.424	-0.0	-0.0
vacancy	2.661	-1.288	-1.288	-1.288	0.0	-0.0	-0.0
111 dumbbell	2.862	3.925	3.925	3.925	1.993	1.993	1.993
tetrahedral interstitial	2.914	3.471	3.471	3.471	-0.0	-0.0	0.0
1nn divacancy	4.719	-19.499	-4.65	-4.65	0.0	-0.0	-2.737
2nn divacancy	5.17	-2.989	-2.989	-2.847	0.0	-0.0	-0.0

85.923	85.432	52.525	-0.0	0.0	0.0
43.678	98.612	13.979	-0.0	0.0	-0.0
68.053	-9.792	36.204	-0.0	0.0	0.0
0.109	-0.075	-0.054	28.754	-0.0	0.0
0.512	-0.352	-0.256	-0.0	-64.027	0.0
0.347	-0.239	-0.174	-0.0	0.0	-78.394

85.705	85.582	52.634	0.0	0.0	-0.0
97.492	61.609	-12.934	0.0	0.0	-0.0
67.836	-9.642	36.313	0.0	0.0	-0.0
-0.109	0.075	0.054	28.754	-0.0	-0.0
-0.512	0.352	0.256	0.0	-64.027	-0.0
-0.347	0.239	0.174	0.0	-0.0	-78.394

85.825	85.5	52.574	-0.0	0.0	0.0
97.611	61.526	-12.994	-0.0	0.0	0.0
67.955	-9.724	36.253	-0.0	0.0	0.0
0.011	-0.007	-0.005	28.754	0.0	0.0
0.051	-0.035	-0.026	-0.0	-64.029	0.0
0.035	-0.024	-0.017	-0.0	0.0	-78.395

164.234	31.584	13.36	0.0	-0.0	-0.0
43.677	98.612	13.979	0.0	-0.0	-0.0
67.934	-9.709	36.264	0.0	-0.0	-0.0
-0.011	0.007	0.005	28.754	-0.0	-0.0
-0.051	0.035	0.026	0.0	-64.029	-0.0
-0.035	0.024	0.017	0.0	-0.0	-78.396

55.587	39.304	34.184	0.0	0.0	-0.0
39.689	74.198	31.29	0.0	0.0	-0.0
35.416	32.138	91.473	-0.0	0.0	0.0
-0.0	-0.0	-0.0	31.789	0.0	0.0
-0.0	-0.0	-0.0	0.0	34.683	-0.0
-0.0	-0.0	-0.0	0.0	0.0	38.108

85.814	85.508	52.58	-0.0	0.0	0.0
97.601	61.534	-12.989	-0.0	0.0	0.0
67.945	-9.717	36.258	-0.0	0.0	-0.0
0.001	-0.001	-0.0	28.754	0.0	0.0
0.005	-0.004	-0.003	-0.0	-64.029	0.0
0.004	-0.003	-0.002	-0.0	-0.0	-78.396

85.814	85.506	52.578	0.0	-0.0	-0.0
97.6	61.534	-12.989	0.0	-0.0	-0.0
67.944	-9.716	36.258	0.0	-0.0	-0.0
-0.001	0.001	0.0	28.754	0.0	-0.0
-0.005	0.004	0.003	0.0	-64.029	-0.0
-0.004	0.003	0.002	0.0	-0.0	-78.396

-16.076	101.506	7.443	-0.0	-0.0	0.0
103.102	39.32	116.396	-0.0	-0.0	0.0
31.5	109.455	92.838	-0.0	-0.0	0.0
0.551	-0.293	0.082	-19.707	-0.0	0.0
0.285	-0.152	0.042	-0.0	25.322	0.0
2.648	-1.408	0.392	-0.0	-0.0	-94.439

66.223	72.437	6.06	0.0	0.0	-0.0
99.691	41.239	115.794	0.0	0.0	-0.0
9.066	121.753	89.174	0.0	0.0	-0.0
-0.551	0.293	-0.082	-19.707	0.0	-0.0
-0.285	0.152	-0.042	0.0	25.322	-0.0
-2.648	1.408	-0.392	0.0	0.0	-94.44

-17.611	102.369	7.172	-0.0	-0.0	0.0
101.567	40.183	116.126	-0.0	-0.0	0.0
31.247	109.649	92.745	-0.0	-0.0	0.0
0.077	-0.043	0.013	-19.767	-0.0	0.0
0.029	-0.015	0.004	-0.0	25.326	0.0
0.265	-0.141	0.039	-0.0	-0.0	-94.46

-17.953	102.562	7.112	0.0	0.0	-0.0
101.226	40.376	116.065	0.0	0.0	-0.0
53.456	71.955	119.941	0.0	0.0	-0.0
-0.077	0.043	-0.013	-19.767	0.0	-0.0
-0.029	0.015	-0.004	0.0	25.326	-0.0
-0.265	0.141	-0.039	0.0	0.0	-94.46

-17.763	102.455	7.146	-0.0	-0.0	0.0
101.415	40.268	116.1	-0.0	-0.0	0.0
10.789	120.784	89.479	-0.0	-0.0	0.0
0.008	-0.004	0.001	-19.767	-0.0	0.0
0.003	-0.001	0.0	-0.0	25.326	0.0
0.026	-0.014	0.003	-0.0	-0.0	-94.46

-17.801	102.476	7.138	0.0	0.0	-0.0
101.378	40.291	116.09	0.0	0.0	-0.0
10.754	120.804	89.471	0.0	0.0	-0.0
-0.008	0.004	-0.001	-19.767	0.0	-0.0
-0.003	0.001	-0.0	0.0	25.326	-0.0
-0.026	0.014	-0.003	0.0	0.0	-94.46

-51.75	169.772	150.383	-0.0	-0.0	0.0
56.608	194.87	16.495	-0.0	-0.0	0.0
20.22	15.755	191.771	0.0	-0.0	0.0
-0.0	0.0	0.0	14.848	-0.0	-0.0
0.0	0.0	0.0	0.0	20.27	0.0
-208.759	70.983	111.429	-0.0	-0.0	-14.515

181.151	57.566	21.918	-0.0	0.0	-0.0
56.608	194.87	16.495	0.0	0.0	-0.0
20.22	15.755	191.771	-0.0	0.0	-0.0
-0.0	0.0	-0.0	14.848	0.0	-0.0
0.0	-0.0	0.0	0.0	20.27	-0.0
208.759	-70.983	-111.429	0.0	0.0	-14.515

129.384	95.477	32.661	-0.0	-0.0	0.0
77.297	156.104	32.124	-0.0	-0.0	0.0
9.047	26.094	181.662	0.0	-0.0	0.0
-20.419	6.943	10.899	9.979	-0.0	-0.0
-21.232	7.22	11.333	0.0	17.052	0.0
-17.561	6.313	12.87	0.0	-0.0	16.989

144.014	90.671	24.859	-0.0	-0.0	0.0
89.045	156.542	24.66	0.0	-0.0	0.0
16.731	26.286	173.176	0.0	-0.0	0.0
-1.557	0.53	0.831	11.134	-0.0	0.0
-2.172	0.739	1.16	0.0	16.978	0.0
-1.047	-0.45	2.185	0.0	-0.0	17.153

150.969	85.045	23.711	-0.0	0.0	0.0
90.794	156.716	22.453	-0.0	0.0	-0.0
20.22	15.755	191.771	0.0	0.0	-0.0
1.411	-0.517	-1.13	10.664	0.0	-0.0
2.172	-0.739	-1.16	-0.0	16.978	-0.0
1.059	-0.36	-0.565	0.0	0.0	20.914

126.367	42.504	62.245	11.861	0.0	0.0
2866.252	2934.904	-4286.881	-10.841	0.0	-0.0
62.738	62.738	158.608	0.0	0.0	-0.0
2833.54	2811.858	-4357.65	51.316	0.0	-0.0
-0.0	-0.0	0.0	-0.0	62.658	11.861
-0.0	0.0	0.0	0.0	11.861	41.931

126.368	42.504	62.246	11.861	0.0	0.0
42.504	126.368	62.246	-11.861	0.0	-0.0
99.347	99.347	102.885	0.0	-0.0	0.0
41.993	21.592	-48.64	41.96	0.0	-0.0
28.758	28.758	-44.396	-0.0	51.103	10.822
32.064	32.064	-49.051	0.0	10.182	23.622

68.206	23.281	120.513	11.053	-0.0	-0.0
42.504	126.366	62.245	-11.861	-0.0	0.0
42.647	42.647	190.396	-0.0	-0.0	-0.0
-19.901	-41.993	50.493	43.702	-0.0	0.0
-28.758	-28.758	44.396	0.0	51.103	10.822
-32.064	-32.064	49.051	-0.0	10.182	23.622

66.638	38.038	35.065	0.0	0.0	-0.0
38.257	74.622	33.73	0.0	0.0	0.0
35.771	34.217	85.928	0.0	0.0	-0.0
0.0	0.0	-0.0	34.031	0.0	-0.0
0.0	0.0	-0.0	0.0	35.367	-0.0
0.0	0.0	-0.0	0.0	0.0	37.366

66.638	38.039	35.065	0.0	0.0	-0.0
38.257	74.622	33.73	0.0	0.0	0.0
35.771	34.217	85.928	-0.0	0.0	0.0
0.0	0.0	-0.0	34.031	0.0	-0.0
0.0	0.0	-0.0	0.0	35.367	-0.0
0.0	0.0	-0.0	-0.0	0.0	37.366

66.639	38.038	35.065	-0.0	-0.0	-0.0
38.257	74.623	33.73	-0.0	-0.0	0.0
35.77	34.216	85.929	-0.0	-0.0	0.0
0.0	0.0	0.0	34.031	-0.0	0.0
0.0	0.0	0.0	-0.0	35.367	-0.0
0.0	0.0	0.0	-0.0	-0.0	37.366

1315.897	-1195.37	752.665	-0.0	0.0	0.0
1436.54	-1257.465	862.317	-0.0	0.0	0.0
1346.053	-1176.205	835.659	-0.0	0.0	0.0
1336.252	-1296.978	746.397	-19.822	0.0	0.0
1336.299	-1297.016	746.417	-0.0	25.025	0.0
1336.259	-1296.953	746.372	0.0	-0.0	-96.256

-1356.69	1398.644	-740.155	0.0	-0.0	-0.0
-0.142	129.257	66.965	0.0	-0.0	-0.0
-1326.533	1417.809	-657.162	0.0	-0.0	-0.0
-1336.252	1296.978	-746.397	-19.822	-0.0	-0.0
-1336.299	1297.016	-746.417	0.0	25.025	-0.0
-1336.259	1296.953	-746.372	0.0	-0.0	-96.256

113.233	-28.064	80.896	-0.0	0.0	0.0
233.876	-90.159	190.548	-0.0	-0.0	0.0
143.389	-8.899	163.889	0.0	0.0	-0.0
86.169	-102.078	65.164	-35.159	0.0	0.0
96.216	-104.909	64.384	-0.0	9.753	0.0
133.659	-129.747	74.674	0.0	0.0	-96.26

-154.026	231.338	-68.386	0.0	-0.0	-0.0
-33.383	169.243	41.265	-0.0	-0.0	-0.0
-123.864	250.493	14.614	0.0	-0.0	-0.0
-86.169	102.078	-65.164	-35.159	-0.0	-0.0
-96.216	104.909	-64.384	0.0	9.753	-0.0
-133.659	129.747	-74.674	0.0	0.0	-96.26

-7.033	88.666	13.719	-0.0	0.0	0.0
113.611	26.571	123.373	-0.0	0.0	0.0
36.232	100.667	98.901	-0.0	0.0	-0.0
13.363	-12.97	7.464	-19.731	0.0	-0.0
13.363	-12.97	7.464	-0.0	25.025	0.0
13.368	-12.979	7.469	-0.0	-0.0	-96.267

-33.761	114.608	-1.21	0.0	-0.0	-0.0
86.882	52.514	108.441	0.0	-0.0	-0.0
-3.603	133.772	81.783	0.0	0.0	-0.0
-13.363	12.97	-7.464	-19.731	-0.0	-0.0
-13.363	12.97	-7.464	0.0	25.025	-0.0
-13.368	12.979	-7.469	-0.0	0.0	-96.267

455.19	357.236	357.236	-0.0	-0.0	-0.0
357.236	455.19	357.236	-0.0	-0.0	-0.0
357.236	357.236	455.19	-0.0	-0.0	-0.0
311.744	311.744	311.744	2.504	-0.0	-0.0
311.744	311.744	311.744	-0.0	2.504	-0.0
311.744	311.744	311.744	-0.0	-0.0	2.504

-189.492	-268.99	-268.99	0.0	0.0	0.0
-268.99	-189.492	-268.99	0.0	0.0	0.0
-268.99	-268.99	-189.492	0.0	0.0	0.0
-317.513	-317.513	-317.513	20.808	0.0	0.0
-317.513	-317.513	-317.513	0.0	20.808	0.0
-311.744	-311.744	-311.744	0.0	0.0	2.505

158.679	31.325	31.325	0.0	0.0	0.0
31.325	158.679	31.325	0.0	0.0	0.0
69.425	69.425	174.23	-0.0	-0.0	-0.0
-0.631	-0.631	-0.631	40.943	0.0	0.0
-0.631	-0.631	-0.631	0.0	40.943	0.0
-0.631	-0.631	-0.631	0.0	0.0	40.943

159.308	29.905	29.905	-0.0	-0.0	-0.0
29.905	159.308	29.905	-0.0	-0.0	-0.0
29.905	29.905	159.308	-0.0	-0.0	-0.0
0.631	0.631	0.631	40.943	-0.0	-0.0
0.631	0.631	0.631	-0.0	40.943	-0.0
0.631	0.631	0.631	-0.0	-0.0	40.943