× 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.

2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2

Citation: G. Bonny, P. Grigorev, and D. Terentyev (2014), "On the binding of nanometric hydrogen-helium clusters in tungsten", Journal of Physics: Condensed Matter, 26(48), 485001. DOI: 10.1088/0953-8984/26/48/485001.

Abstract: In this work we developed an embedded atom method potential for large scale atomistic simulations in the ternary tungsten–hydrogen–helium (W–H–He) system, focusing on applications in the fusion research domain. Following available ab initio data, the potential reproduces key interactions between H, He and point defects in W and utilizes the most recent potential for matrix W. The potential is applied to assess the thermal stability of various H–He complexes of sizes too large for ab initio techniques. The results show that the dissociation of H–He clusters stabilized by vacancies will occur primarily by emission of hydrogen atoms and then by break-up of V–He complexes, indicating that H–He interaction does influence the release of hydrogen.

Notes: This listing is for the reference's potential parameter set EAM2.

LAMMPS pair_style eam/alloy (2014--Bonny-G--W-H-He-2--LAMMPS--ipr1)

See Computed Properties
Notes: These files were sent by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 18 Mar. 2016 and posted with his permission. Giovanni Bonny also noted that only W has electron density function. Both W and H have embedding functions that take the electron density from W as an argument. The embedding contributions to the energy from He are zero.
File(s):

potential-WHHe-EAM2.eam.alloy

EAM tabulated functions (2014--Bonny-G--W-H-He-2--table--ipr1)

Notes: Same functions in separate EAM tables.
File(s):

H F(ρ): WHHe-EAM2-F_H.spt
W F(ρ): WHHe-EAM2-F_W.spt
W ρ(r): WHHe-EAM2-rhoW.spt
He φ(r): WHHe-EAM2-pHeHe.spt
H φ(r): WHHe-EAM2-pHH.spt
H-He φ(r): WHHe-EAM2-pHHe.spt
W-H φ(r): WHHe-EAM2-pWH.spt
W-He φ(r): WHHe-EAM2-pWHe.spt
W φ(r): WHHe-EAM2-pWW.spt

OpenKIM (MO_626183701337)

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1.
Link(s):

KIM page EAM_Dynamo_BonnyTerentyev_2014EAM2_W__MO_626183701337_000

Implementation Information

This page displays computed properties for the 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1 implementation of the 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 potential. Computed values for other implementations can be seen by clicking on the links below:

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

2014--Bonny-G--W-H-He-2--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2014--Bonny-G--W-H-He-2--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

2014--Bonny-G--W-H-He-2--LAMMPS--ipr1/EvsR.H

Crystal Structure Predictions

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Select a composition:

Download raw data (including filtered results)

Reference structure matches:
A1--Cu--fcc = mp-634659, oqmd-5497, oqmd-5499, oqmd-1214529
A15--beta-W = oqmd-1214974
A2--W--bcc = mp-632250, oqmd-5517, oqmd-1215152
A3'--alpha-La--double-hcp = oqmd-1215420
A3--Mg--hcp = mp-23907, mp-570752, oqmd-40867, oqmd-676625, oqmd-1215330
A4--C--dc = oqmd-1215509
A5--beta-Sn = oqmd-1215598
A6--In--bct = oqmd-1215687
A7--alpha-As = oqmd-1215776

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A1--Cu--fcc	static	-0.0	-0.0	4.2435	4.2435	4.2435	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-0.0	-0.0	3.0006	3.0006	9.8	90.0	90.0	120.0
A3--Mg--hcp	static	-0.0	-0.0	3.0006	3.0006	4.9	90.0	90.0	120.0
A2--W--bcc	static	-0.0	-0.0	3.4648	3.4648	3.4648	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-0.0	-0.0	3.0006	3.0006	3.0006	90.0	90.0	90.0
A4--C--dc	static	-0.0	-0.0	6.9296	6.9296	6.9296	90.0	90.0	90.0
A5--beta-Sn	static	-0.0	-0.0	5.7865	5.7865	3.182	90.0	90.0	90.0
A6--In--bct	static	-0.0	-0.0	3.0006	3.0006	4.5	90.0	90.0	90.0
A7--alpha-As	static	-0.0	-0.0	4.483	4.483	12.4485	90.0	90.0	120.0
A15--beta-W	static	-0.0	-0.0	6.0012	6.0012	6.0012	90.0	90.0	90.0
oqmd-675624	static	-0.0	-0.0	3.4818	3.4818	10.7138	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0	0.0	3.105	3.105	5.0705	90.0	90.0	120.0
mp-1181188	dynamic	0.0	0.0	7.4877	7.5269	8.527	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0	0.0	5.1312	5.1312	3.8119	90.0	90.0	120.0
A5--beta-Sn	dynamic	0.0	0.0	6.8004	6.8004	3.2606	90.0	90.0	90.0
A2--W--bcc	dynamic	0.0	0.0	4.1907	4.1907	4.1907	90.0	90.0	90.0
A15--beta-W	dynamic	0.0	0.0	6.5613	6.5613	6.5613	90.0	90.0	90.0
A6--In--bct	dynamic	0.0	0.0	3.4418	3.4418	4.3669	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0	0.0	3.9004	3.9004	6.3557	90.0	90.0	120.0
A2--W--bcc	dynamic	0.0	0.0	5.21	5.21	5.21	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	0.0	0.0	3.8837	3.8837	3.8837	90.0	90.0	90.0
A4--C--dc	dynamic	0.0	0.0	7.6204	7.6204	7.6204	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.0	0.0	5.4286	5.4286	5.4286	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	0.0	0.0	3.0851	3.0851	10.0759	90.0	90.0	120.0
A7--alpha-As	dynamic	0.0	0.0	5.0422	5.0422	13.4971	90.0	90.0	120.0
A6--In--bct	dynamic	0.0	0.0	3.7596	3.7596	4.5	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.0	0.0	4.8862	4.8862	4.8862	90.0	90.0	90.0
Ah--alpha-Po--sc	box	0.0	0.0	3.0014	3.0014	3.0014	90.0	90.0	90.0
A2--W--bcc	box	0.0	0.0	3.4657	3.4657	3.4657	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	dynamic	-0.4616	-0.4616	3.9405	3.9405	3.9405	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	-11.6039	-11.6039	4.3211	4.3211	4.3211	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-1095432	dynamic	-17.7753	-17.7753	5.3836	2.5924	4.5756	90.0	90.0	90.0
mp-1095432	box	-16.9241	-16.9241	4.8801	2.9724	5.0215	90.0	90.0	90.0
C1--CaF2--fluorite	static	-16.589	-16.589	4.2427	4.2427	4.2427	90.0	90.0	90.0
oqmd-1239725	static	-10.7764	-10.7764	8.729	8.729	8.729	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-427306	dynamic	-14.3536	-14.3536	4.9402	4.9402	13.1416	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	dynamic	-0.341	-0.341	3.1147	3.1147	3.1147	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.338	-0.338	2.4518	2.4518	2.4518	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.3327	-0.3327	3.8212	3.8212	3.8212	90.0	90.0	90.0
A15--Cr3Si	static	-0.0	-0.0	6.0012	6.0012	6.0012	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0	-0.0	4.2435	4.2435	4.2435	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.0	6.9296	6.9296	6.9296	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	7.3646	7.3646	7.3646	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	6.5613	6.5613	6.5613	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	4.7869	4.7869	4.7869	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	-18.033	-18.033	3.2947	3.2947	3.2947	90.0	90.0	90.0
oqmd-299558	static	-17.9305	-17.9305	2.6367	2.6367	5.1224	90.0	90.0	90.0
D0_3--BiF3	static	-17.8955	-17.8955	4.2307	4.2307	4.2307	90.0	90.0	90.0
L1_2--AuCu3	static	-17.8718	-17.8718	2.6214	2.6214	2.6214	90.0	90.0	90.0
mp-1078686	box	-17.1275	-17.1275	3.6943	2.6321	4.1337	90.0	93.3	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-1078595	box	-15.4127	-15.4127	2.6308	2.6308	8.4115	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-1095646	box	-15.9071	-15.9071	7.5219	2.369	3.1943	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	-0.9079	-0.9079	1.6281	1.6281	2.436	90.0	90.0	90.0
B2--CsCl	static	-0.7452	-0.7452	1.9212	1.9212	1.9212	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.5934	-0.5934	3.4043	3.4043	3.4043	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.43	-0.43	3.8795	3.8795	3.8795	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	-0.5711	-0.5711	3.5437	3.5437	3.5437	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-5.4304	-5.4304	4.366	4.366	4.366	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	-1.1494	-1.1494	2.3004	2.3004	2.3004	90.0	90.0	90.0
D0_3--BiF3	static	-1.0478	-1.0478	3.6461	3.6461	3.6461	90.0	90.0	90.0
A15--Cr3Si	box	-0.7896	-0.7896	2.8995	2.8995	2.8995	90.0	90.0	90.0
A15--Cr3Si	static	-0.0	-0.0	6.0012	6.0012	6.0012	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	6.5468	6.5468	6.5468	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	-8.0924	-8.0924	5.3514	5.3514	5.3514	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)
B1--NaCl--rock-salt	dynamic	-15.6505	-15.6505	3.7813	3.7813	3.7813	90.0	90.0	90.0
mp-1007761	static	-15.5426	-15.5426	2.9997	2.9997	4.337	90.0	90.0	120.0
B2--CsCl	static	-14.9038	-14.9038	2.6063	2.6063	2.6063	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-14.5809	-14.5809	4.2119	4.2119	4.2119	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	-12.2557	-12.2557	5.2372	5.2372	5.2372	90.0	90.0	90.0
oqmd-1239724	static	-10.1867	-10.1867	8.5769	8.5769	8.5769	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
D0_3--BiF3	dynamic	-11.6765	-11.6765	6.0997	6.0997	6.0997	90.0	90.0	90.0
oqmd-303592	static	-11.6259	-11.6259	3.7517	3.7517	7.4358	90.0	90.0	90.0
L1_2--AuCu3	static	-11.5853	-11.5853	3.7421	3.7421	3.7421	90.0	90.0	90.0
oqmd-320642	static	-11.5477	-11.5477	5.2891	5.2891	4.3568	90.0	90.0	120.0
A15--Cr3Si	dynamic	-11.5089	-11.5089	4.719	4.719	4.719	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)
A1--Cu--fcc	dynamic	-1.0702	-1.0702	2.2769	2.2769	2.2769	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-1.0698	-1.0698	1.61	1.61	5.2586	90.0	90.0	120.0
A3--Mg--hcp	box	-1.0694	-1.0694	1.61	1.61	2.6294	90.0	90.0	120.0
A2--W--bcc	static	-0.7863	-0.7863	1.8114	1.8114	1.8114	90.0	90.0	90.0
A15--beta-W	static	-0.705	-0.705	2.8633	2.8633	2.8633	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.4823	-0.4823	1.6172	1.6172	1.6172	90.0	90.0	90.0
A5--beta-Sn	box	-0.4607	-0.4607	3.1176	3.1176	1.6044	90.0	90.0	90.0
A4--C--dc	dynamic	-0.3603	-0.3603	3.7206	3.7206	3.7206	90.0	90.0	90.0
A1--Cu--fcc	static	-0.0	-0.0	4.2435	4.2435	4.2435	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-0.0	-0.0	3.0006	3.0006	9.8	90.0	90.0	120.0
A3--Mg--hcp	static	-0.0	-0.0	3.0006	3.0006	4.9	90.0	90.0	120.0
A2--W--bcc	static	-0.0	-0.0	3.4648	3.4648	3.4648	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-0.0	-0.0	3.0011	3.0011	9.7994	90.0	90.0	120.0
A5--beta-Sn	static	-0.0	-0.0	5.8107	5.8107	3.0006	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-0.0	-0.0	3.0006	3.0006	3.0006	90.0	90.0	90.0
A4--C--dc	static	-0.0	-0.0	6.9296	6.9296	6.9296	90.0	90.0	90.0
A5--beta-Sn	static	-0.0	-0.0	5.7865	5.7865	3.182	90.0	90.0	90.0
A6--In--bct	static	-0.0	-0.0	3.0006	3.0006	4.2743	90.0	90.0	90.0
A6--In--bct	static	-0.0	-0.0	3.0006	3.0006	4.5	90.0	90.0	90.0
A7--alpha-As	static	-0.0	-0.0	4.483	4.483	12.4485	90.0	90.0	120.0
A15--beta-W	static	-0.0	-0.0	6.0012	6.0012	6.0012	90.0	90.0	90.0
oqmd-1214886	dynamic	-0.0	-0.0	7.6132	7.6132	7.6132	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0	0.0	3.08	3.08	5.0295	90.0	90.0	120.0
mp-754382	dynamic	0.0	0.0	3.8979	3.8979	4.583	90.0	90.0	120.0
A7--alpha-As	dynamic	0.0	0.0	5.0246	5.0246	13.4647	90.0	90.0	120.0
A1--Cu--fcc	dynamic	0.0	0.0	4.8661	4.8661	4.8661	90.0	90.0	90.0
A6--In--bct	dynamic	0.0	0.0	3.7635	3.7635	4.4837	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.0	0.0	4.7657	4.7657	4.7657	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0	0.0	3.6077	3.6077	5.8979	90.0	90.0	120.0
Ah--alpha-Po--sc	dynamic	0.0	0.0	3.8558	3.8558	3.8558	90.0	90.0	90.0
A2--W--bcc	dynamic	0.0	0.0	4.1139	4.1139	4.1139	90.0	90.0	90.0
A4--C--dc	dynamic	0.0	0.0	7.5975	7.5975	7.5975	90.0	90.0	90.0
A5--beta-Sn	dynamic	0.0	0.0	6.6528	6.6528	3.2895	90.0	90.0	90.0
A4--C--dc	dynamic	0.0	0.0	7.9884	7.9884	7.9884	90.0	90.0	90.0
A15--beta-W	dynamic	0.0	0.0	6.5468	6.5468	6.5468	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.0	0.0	4.763	4.763	4.763	90.0	90.0	90.0
oqmd-8392	dynamic	0.0	0.0	3.7776	3.7776	4.3192	90.0	90.0	120.0
A1--Cu--fcc	dynamic	0.0	0.0	4.8868	4.8868	4.8868	90.0	90.0	90.0
A6--In--bct	dynamic	0.0	0.0	3.735	3.735	4.5	90.0	90.0	90.0
A2--W--bcc	dynamic	0.0	0.0	4.377	4.377	4.377	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0	0.0	3.5955	3.5955	5.9334	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	0.0	0.0	3.1909	3.1909	10.4891	90.0	90.0	120.0
A3--Mg--hcp	dynamic	0.0	0.0	3.5952	3.5952	5.8873	90.0	90.0	120.0
A3--Mg--hcp	dynamic	0.0	0.0	3.7674	3.7674	6.2082	90.0	90.0	120.0
A5--beta-Sn	dynamic	0.0	0.0	6.7666	6.7666	3.2582	90.0	90.0	90.0
oqmd-1215866	dynamic	0.0	0.0	5.0622	5.0622	5.1044	90.0	90.0	120.0
oqmd-1215242	dynamic	0.0	0.0	3.8315	5.6902	5.8202	90.0	90.0	90.0
A2--W--bcc	dynamic	0.0	0.0	4.1316	4.1316	4.1316	90.0	90.0	90.0
A2--W--bcc	dynamic	0.0	0.0	4.1656	4.1656	4.1656	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	0.0	0.0	3.0691	3.0691	10.0238	90.0	90.0	120.0
A15--beta-W	box	0.0	0.0	6.005	6.005	6.005	90.0	90.0	90.0
Ah--alpha-Po--sc	box	0.0	0.0	3.0014	3.0014	3.0014	90.0	90.0	90.0
A2--W--bcc	box	0.0	0.0	3.4657	3.4657	3.4657	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-0.0	-0.0	8.0825	8.0825	8.0825	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	8.6966	8.6966	8.6966	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.0229	0.0229	6.0657	6.0657	6.0657	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	-0.2166	-0.2166	4.1366	4.1366	4.1366	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.0	8.0825	8.0825	8.0825	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	8.5792	8.5792	8.5792	90.0	90.0	90.0
A15--Cr3Si	box	0.0272	0.0272	5.2218	5.2218	5.2218	90.0	90.0	90.0
D0_3--BiF3	static	0.0552	0.0552	6.2286	6.2286	6.2286	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
B2--CsCl	dynamic	-2.2572	-2.2572	3.103	3.103	3.103	90.0	90.0	90.0
L1_0--AuCu	box	-2.2518	-2.2518	2.9897	2.9897	3.3392	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-1.9468	-1.9468	4.4765	4.4765	4.4765	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-1.6245	-1.6245	4.3769	4.3769	4.3769	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0	-0.0	8.0825	8.0825	8.0825	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.0	0.0	8.8085	8.8085	8.8085	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	-3.5303	-3.5303	5.9826	5.9826	5.9826	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
D0_3--BiF3	dynamic	-5.3675	-5.3675	6.3262	6.3262	6.3262	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-5.1656	-5.1656	4.1224	4.1224	4.1224	90.0	90.0	90.0
A15--Cr3Si	dynamic	-5.087	-5.087	5.0324	5.0324	5.0324	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)
A2--W--bcc	dynamic	-8.9	-8.9	3.14	3.14	3.14	90.0	90.0	90.0
oqmd-1214851	dynamic	-8.6459	-8.6459	9.7107	9.7107	9.7107	90.0	90.0	90.0
oqmd-1214851	box	-8.6349	-8.6349	9.724	9.724	9.724	90.0	90.0	90.0
oqmd-1214940	static	-8.588	-8.588	6.7998	6.7998	6.7998	90.0	90.0	90.0
oqmd-1214940	box	-8.5842	-8.5842	6.8229	6.8229	6.8229	90.0	90.0	90.0
A15--beta-W	dynamic	-8.5642	-8.5642	4.9596	4.9596	4.9596	90.0	90.0	90.0
A6--In--bct	static	-8.5538	-8.5538	2.6493	2.6493	4.2962	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-8.5272	-8.5272	3.7926	3.7926	3.7926	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-8.5261	-8.5261	2.6841	2.6841	9.1246	90.0	90.0	120.0
A6--In--bct	box	-8.5227	-8.5227	2.6624	2.6624	3.9619	90.0	90.0	90.0
A1--Cu--fcc	static	-8.43	-8.43	4.0534	4.0534	4.0534	90.0	90.0	90.0
A1--Cu--fcc	box	-8.4298	-8.4298	4.0293	4.0293	4.0293	90.0	90.0	90.0
A5--beta-Sn	static	-7.5987	-7.5987	5.1165	5.1165	2.6672	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-6.9656	-6.9656	2.6314	2.6314	2.6314	90.0	90.0	90.0
A7--alpha-As	box	-6.2022	-6.2022	3.8249	3.8249	10.9063	90.0	90.0	120.0
A4--C--dc	dynamic	-5.8524	-5.8524	6.1594	6.1594	6.1594	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:

0.001	0.0	0.0	-0.0	-0.0	-0.0
0.0	0.001	0.0	-0.0	-0.0	0.0
0.0	0.0	0.001	-0.0	0.0	0.0
-0.0	-0.0	-0.0	0.0	0.0	-0.0
-0.0	-0.0	-0.0	0.0	0.0	0.0
-0.0	-0.0	-0.0	0.0	0.0	0.0

0.001	0.0	0.0	0.0	-0.0	-0.0
0.0	0.001	0.0	-0.0	0.0	-0.0
0.0	0.0	0.001	0.0	-0.0	-0.0
0.0	0.0	0.0	0.0	-0.0	-0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

0.001	0.0	0.0	-0.0	0.0	0.0
0.0	0.001	0.0	0.0	0.0	-0.0
0.0	0.0	0.001	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	0.0	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	0.0	-0.0	0.0

0.001	0.0	0.0	0.0	-0.0	-0.0
0.0	0.001	0.0	-0.0	-0.0	-0.0
0.0	0.0	0.001	-0.0	-0.0	-0.0
0.0	0.0	0.0	0.0	-0.0	0.0
0.0	0.0	0.0	-0.0	0.0	0.0
0.0	0.0	0.0	-0.0	0.0	0.0

0.0	0.0	-0.0	-0.0	0.0
0.0	0.0	0.0	0.0	-0.0
0.0	0.0	-0.0	0.0	-0.0
0.0	-0.0	-0.0	0.0	0.0
-0.0	0.0	0.0	-0.0	0.0
-0.0	0.0	0.0	-0.0	-0.0

0.0	0.0	0.0	-0.0	0.0	-0.0
0.0	0.0	0.0	-0.0	0.0	-0.0
0.0	0.0	0.0	-0.0	-0.0	-0.0
-0.0	0.0	-0.0	-0.0	-0.0	-0.0
0.0	-0.0	-0.0	-0.0	-0.0	-0.0
0.0	-0.0	-0.0	-0.0	0.0	-0.0

0.0	0.0	0.0	-0.0	-0.0	0.0
0.0	0.0	0.0	0.0	0.0	-0.0
0.0	0.0	0.0	-0.0	0.0	-0.0
0.0	-0.0	-0.0	-0.0	-0.0	0.0
-0.0	0.0	-0.0	0.0	-0.0	0.0
-0.0	-0.0	0.0	0.0	-0.0	-0.0

0.0	0.0	0.0	-0.0	0.0	-0.0
0.0	0.0	0.0	-0.0	0.0	-0.0
0.0	0.0	0.0	0.0	0.0	-0.0
-0.0	0.0	0.0	-0.0	0.0	-0.0
0.0	-0.0	0.0	-0.0	-0.0	-0.0
0.0	0.0	-0.0	-0.0	0.0	-0.0

0.0	0.0	0.0	-0.0	-0.0	0.0
0.0	0.0	0.0	0.0	0.0	-0.0
0.0	0.0	0.0	0.0	0.0	-0.0
0.0	-0.0	-0.0	-0.0	0.0	0.0
0.0	0.0	-0.0	0.0	-0.0	0.0
-0.0	-0.0	0.0	0.0	-0.0	-0.0

0.0	0.0	0.0	-0.0	-0.0	-0.0
0.0	0.0	0.0	-0.0	0.0	-0.0
0.0	0.0	0.0	0.0	-0.0	-0.0
-0.0	0.0	0.0	-0.0	-0.0	-0.0
0.0	-0.0	0.0	-0.0	-0.0	-0.0
0.0	0.0	-0.0	-0.0	0.0	-0.0

0.0	0.0	0.0	-0.0
0.0	0.0	0.0	-0.0
0.0	0.0	0.0	-0.0
-0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	0.0

-0.0	-0.0	0.0
-0.0	-0.0	0.0
-0.0	-0.0	-0.0
0.0	0.0	0.0
0.0	0.0	0.0
0.0	0.0	0.0

0.0	0.0	0.0	-0.0	-0.0	-0.0
0.0	0.0	0.0	-0.0	-0.0	-0.0
0.0	0.0	0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	0.0	0.0

-0.0	-0.0	-0.0
-0.0	-0.0	-0.0
-0.0	-0.0	0.0
0.0	-0.0	0.0
-0.0	0.0	0.0
-0.0	-0.0	0.0

0.0	0.0	0.0	0.0	-0.0
0.0	0.0	0.0	0.0	-0.0
0.0	0.0	0.0	0.0	0.0
-0.0	-0.0	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	0.0

0.0	0.0	0.0	-0.0	0.0	0.0
0.0	0.0	0.0	0.0	-0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	-0.0	0.0

-0.0	-0.0	-0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	0.0	0.0
-0.0	-0.0	-0.0	0.0	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	-0.0

-0.0	-0.0	-0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	0.0	0.0
0.0	0.0	0.0	-0.0	0.0	-0.0
0.0	0.0	0.0	0.0	-0.0	-0.0
0.0	0.0	0.0	-0.0	-0.0	-0.0

-0.0	-0.0	-0.0	-0.0	0.0	0.0
-0.0	-0.0	-0.0	0.0	-0.0	0.0
-0.0	-0.0	-0.0	0.0	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	0.0	0.0
-0.0	-0.0	-0.0	0.0	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	-0.0

-0.0	-0.0	-0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	0.0	-0.0
0.0	0.0	0.0	-0.0	0.0	-0.0
0.0	0.0	0.0	0.0	-0.0	-0.0
0.0	0.0	0.0	-0.0	-0.0	-0.0

-0.0	-0.0	-0.0	0.0	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	0.0	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	-0.0

-0.0	-0.0	-0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	-0.0
0.0	0.0	0.0	-0.0	-0.0	0.0
0.0	0.0	0.0	-0.0	-0.0	0.0
0.0	0.0	0.0	0.0	0.0	-0.0

0.001	0.0	0.0	0.0
0.0	0.001	0.0	-0.0
0.0	0.0	0.001	-0.0
-0.0	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0

0.001	0.0	0.0	-0.0	-0.0
0.0	0.001	0.0	-0.0	-0.0
0.0	0.0	0.001	-0.0	-0.0
0.0	0.0	0.0	0.0	-0.0
0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	-0.0	0.0

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)
(111)	1838.1
(332)	2052.6
(322)	2077.86
(221)	2148.1
(100)	2196.86
(211)	2197.89
(331)	2226.67
(311)	2286.71
(110)	2306.54
(321)	2310.98
(320)	2419.69
(310)	2422.01
(210)	2442.87

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]	2553.04
τ_ideal a/2 [0 -1 1]	108.9

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	1.07	0.095	0.095	0.095	0.0	-0.0	0.0
1nn divacancy	1.954	0.32	0.134	0.134	0.0	-0.0	-0.012
111 dumbbell	10.332	40.674	40.674	40.674	7.452	7.452	7.452
2nn divacancy	2.152	0.195	0.195	0.293	0.0	0.0	0.0
100 dumbbell	8.705	41.292	41.292	39.154	0.0	-0.0	-0.0
octahedral interstitial	9.664	50.919	50.919	50.919	0.0	0.0	0.0
crowdion interstitial	9.686	40.222	40.222	52.552	27.363	0.0	0.0

-0.001	-0.0	-0.0	0.0	-0.0	-0.0
-0.0	-0.001	-0.0	-0.0	0.0	0.0
-0.0	-0.0	-0.001	-0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	-0.0
0.0	0.0	0.0	0.0	0.0	-0.0
0.0	0.0	0.0	0.0	-0.0	0.0

119.453	99.62	99.62	-0.0	-0.0	-0.0
99.62	119.453	99.62	-0.0	-0.0	-0.0
99.62	99.62	119.453	0.0	-0.0	-0.0
-0.0	-0.0	0.0	9.809	-0.0	-0.0
-0.0	-0.0	0.0	-0.0	9.809	-0.0
-0.0	-0.0	0.0	-0.0	-0.0	9.809

699.128	682.519	682.519	-0.0	-0.0	-0.0
682.519	699.128	682.519	-0.0	-0.0	0.0
682.519	682.519	699.128	-0.0	-0.0	0.0
0.0	0.0	0.0	604.526	0.0	0.0
0.0	0.0	0.0	0.0	604.526	0.0
0.0	0.0	0.0	0.0	0.0	604.526

699.127	682.52	682.52	-0.0	0.0	0.0
682.52	699.127	682.52	-0.0	0.0	0.0
682.52	682.52	699.127	0.0	-0.0	0.0
-0.0	-0.0	-0.0	-150.576	0.0	0.0
-0.0	-0.0	-0.0	-0.0	-150.576	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	-150.576

699.125	682.521	682.521	-0.0	0.0	-0.0
682.521	699.125	682.521	-0.0	0.0	0.0
682.521	682.521	699.125	-0.0	-0.0	0.0
-0.001	-0.001	-0.001	-150.576	0.0	0.0
-0.001	-0.001	-0.001	-0.0	-150.576	0.0
-0.001	-0.001	-0.001	-0.0	0.0	-150.576

699.13	682.517	682.517	0.0	0.0	0.0
682.517	699.13	682.517	0.0	0.0	0.0
682.517	682.517	699.13	0.0	0.0	-0.0
0.001	0.001	0.001	-150.576	-0.0	-0.0
0.001	0.001	0.001	-0.0	-150.576	-0.0
0.001	0.001	0.001	0.0	-0.0	-150.576

612.34	841.883	841.883	-0.0	-0.0	0.0
841.883	612.34	841.883	-0.0	-0.0	-0.0
841.883	841.883	612.34	-0.0	-0.0	0.0
0.0	-0.0	0.0	755.216	-0.0	0.0
-0.0	0.0	0.0	0.0	755.216	0.0
0.0	0.0	0.0	0.0	-0.0	755.216

612.339	841.885	841.885	-0.0	-0.0	0.0
841.885	612.339	841.885	-0.0	0.0	0.0
841.885	841.885	612.339	-0.0	0.0	0.0
0.002	-0.001	0.001	755.216	-0.0	0.0
-0.001	0.002	0.001	0.0	755.216	-0.0
-0.001	0.001	0.002	-0.0	-0.0	755.216

612.341	841.881	841.881	0.0	0.0	0.0
841.881	612.341	841.881	0.0	0.0	-0.0
841.881	841.881	612.341	0.0	0.0	0.0
-0.002	0.001	-0.001	755.216	0.0	-0.0
0.001	-0.002	-0.001	-0.0	755.216	-0.0
0.001	-0.001	-0.002	0.0	0.0	755.216

-1327.056	-2310.201	-1895.461	0.0	0.0	-0.0
569.208	451.459	176.588	-0.0	0.0	-0.0
421.825	164.532	1031.922	-0.0	0.0	0.0
-2318.345	-2848.323	-2372.713	110.025	0.0	0.0
-618.125	-2627.234	-4148.421	-0.0	237.12	0.0
-2319.097	-2849.247	-2373.482	-0.0	0.0	444.955

1232.288	3200.648	4718.634	0.0	-0.0	-0.0
1154.14	2943.152	4364.357	0.0	-0.0	0.0
421.824	164.532	1031.922	0.0	-0.0	-0.0
2318.345	2848.323	2372.713	110.025	-0.0	-0.0
618.125	2627.234	4148.421	0.0	237.12	-0.0
2319.097	2849.247	2373.483	0.0	-0.0	444.955

434.684	427.945	-158.589	-0.0	0.0	0.0
281.198	79.407	-62.729	0.0	0.0	0.0
410.407	-92.697	224.633	-0.0	0.0	0.0
0.0	0.0	0.0	144.141	0.0	0.0
158.808	-270.737	-530.368	-0.0	177.299	-0.0
-243.109	-298.684	-248.81	-0.0	0.0	440.631

1228.784	551.613	416.285	0.0	-0.0	-0.0
757.707	656.45	450.536	-0.0	-0.0	0.0
533.365	448.516	992.311	0.0	-0.0	0.0
-0.0	-0.0	-0.0	144.141	-0.0	0.0
-158.808	270.737	530.368	0.0	177.299	-0.0
243.109	298.684	248.81	0.0	-0.0	440.631

512.588	597.032	453.875	-0.0	0.0	0.0
479.602	325.118	134.387	0.0	0.0	0.0
412.879	183.653	536.049	-0.0	0.0	0.0
6.955	-33.958	-47.589	-1.263	0.0	0.0
3.143	-30.188	-40.786	-0.0	198.067	0.0
133.115	-39.107	-147.719	-0.0	0.0	-625.001

540.905	641.219	539.722	0.0	-0.0	0.0
514.903	367.888	172.339	0.0	-0.0	-0.0
476.116	163.737	662.681	0.0	-0.0	-0.0
-6.955	33.958	47.589	-1.263	-0.0	-0.0
-3.143	30.188	40.786	0.0	198.067	-0.0
-133.115	39.107	147.719	0.0	-0.0	-625.001

5677.528	-1523.794	1939.718	0.0	-0.0	0.0
4925.685	-213.109	1988.744	0.0	-0.0	0.0
734.166	834.018	2985.745	0.0	0.0	-0.0
0.0	0.0	0.0	685.08	0.0	-0.0
4235.455	-2180.056	1165.136	0.0	497.383	0.0
4236.615	-2179.229	1165.745	0.0	-0.0	439.882

3446.25	2797.493	1794.086	0.0	0.0	-0.0
-3542.347	4143.11	-341.495	-0.0	0.0	-0.0
-3524.493	2996.075	1397.596	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	685.08	-0.0	-0.0
-4235.455	2180.056	-1165.136	-0.0	497.383	-0.0
-4236.615	2179.229	-1165.745	-0.0	0.0	439.882

1709.828	462.62	647.517	0.0	-0.0	0.0
677.642	2102.063	834.018	0.0	0.0	0.0
588.297	604.111	2746.204	0.0	-0.0	0.0
0.0	0.001	0.001	685.08	0.0	-0.0
0.0	0.0	0.0	0.0	613.595	0.0
-160.211	-212.609	-104.217	0.0	-0.0	500.068

1003.528	869.441	669.707	0.0	0.0	-0.0
817.142	2259.179	914.201	-0.0	0.0	-0.0
291.158	1033.167	2403.99	-0.0	0.0	-0.0
-0.0	-0.001	-0.001	685.08	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	613.595	-0.0
160.211	212.609	104.217	-0.0	0.0	500.068

1604.119	580.69	837.766	0.0	-0.0	0.0
635.404	2017.085	795.661	0.0	-0.0	0.0
724.741	771.769	2781.582	0.0	-0.0	0.0
36.627	-20.39	9.775	659.241	-0.0	0.0
-13.456	-17.855	-8.748	0.0	515.715	0.0
46.106	-17.87	13.879	-0.0	-0.0	448.111

1485.034	670.646	783.576	-0.0	0.0	-0.0
677.636	2102.106	834.009	-0.0	-0.0	0.0
677.784	981.357	2372.319	-0.0	0.0	0.0
-36.627	20.39	-9.775	659.241	0.0	-0.0
13.456	17.855	8.748	-0.0	515.716	-0.0
-46.106	17.87	-13.879	-0.0	0.0	448.111

36.877	40.495	40.495	0.0	0.0	0.0
40.495	36.877	40.495	0.0	0.0	0.0
40.495	40.495	36.877	0.0	0.0	0.0
-0.0	-0.0	-0.0	-3.874	0.0	0.0
-0.0	-0.0	-0.0	0.0	-3.874	0.0
-0.0	-0.0	-0.0	0.0	0.0	-3.874

36.878	40.495	40.495	0.0	0.0	0.0
40.495	36.878	40.495	0.0	0.0	0.0
40.495	40.495	36.878	0.0	0.0	0.0
0.0	0.0	0.0	26.234	-0.0	0.0
0.0	0.0	0.0	-0.0	26.234	0.0
0.0	0.0	0.0	-0.0	0.0	26.234

36.877	40.494	40.494	-0.0	-0.0	-0.0
40.494	36.877	40.494	-0.0	-0.0	-0.0
40.494	40.494	36.877	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	26.234	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	26.234	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	26.234

1120.796	420.658	344.248	34.293	-0.0	0.0
19658.517	20306.476	31697.209	-42.478	0.0	0.0
19727.543	19727.543	32461.359	0.0	0.0	0.0
6768.467	6652.092	30570.592	255.166	0.0	0.0
0.0	0.0	0.0	0.0	268.353	34.293
19424.496	19424.496	31365.673	0.0	36.364	339.706

-18705.48	-19382.726	-31693.212	36.867	-0.0	-0.0
420.658	1120.795	344.248	-34.293	-0.0	-0.0
344.248	344.248	1176.457	-0.0	-0.0	-0.0
34.293	-34.293	-0.0	268.353	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	268.353	34.293
-19424.496	-19424.496	-31365.673	-0.0	36.364	339.706

2796.934	2120.258	3498.539	37.018	-0.0	0.0
946.474	1546.845	3284.781	-57.374	-0.0	0.0
1002.346	1002.346	4153.572	0.0	0.0	0.0
729.17	612.799	3056.862	255.167	0.0	0.0
0.0	0.0	0.001	0.0	268.353	34.293
1955.905	1955.905	3154.169	0.0	53.205	304.105

221.325	-375.704	-2720.519	58.147	0.0	-0.0
-374.28	222.934	-2715.038	-58.104	-0.0	-0.0
-1656.984	-1656.984	-2107.183	-0.0	-0.0	-0.0
34.292	-34.293	-0.001	268.353	0.0	-0.0
-0.0	-0.0	-0.001	-0.0	268.353	34.293
-1955.905	-1955.905	-3154.169	-0.0	53.205	304.105

1010.945	368.217	611.189	46.231	0.0	0.0
368.613	978.535	600.039	-55.169	-0.0	0.0
494.419	494.419	1409.316	0.0	-0.0	0.0
123.0	7.829	298.016	255.496	0.0	0.0
0.002	0.001	0.007	0.001	268.353	34.293
203.989	203.989	315.194	0.001	50.152	310.233

783.42	200.586	-17.577	61.428	0.0	0.0
201.555	784.913	-15.979	-61.306	-0.0	-0.0
265.525	265.525	797.107	-0.0	0.0	-0.0
-7.829	-123.001	-298.017	255.5	0.0	-0.0
-0.002	-0.001	-0.007	-0.001	268.353	34.293
-203.989	-203.989	-315.194	-0.001	50.152	310.233