× 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.

2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al

Citation: S. Starikov, I. Gordeev, Y. Lysogorskiy, L. Kolotova, and S. Makarov (2020), "Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems", Computational Materials Science, 184, 109891. DOI: 10.1016/j.commatsci.2020.109891.

Abstract: Metal-semiconductor nanostructures are key objects for multifunctional electronics and optical design. We report a new interatomic potential for atomistic simulation of a ternary Si-Au-Al system. The development procedure was based on the force-matching method that allowed us to create the potential without use of experimental data at the fitting. Extensive validation including elastic, thermophysical and defect properties demonstrates a wide range of the potential applicability. Special attention was paid to the description of the silicon-metal alloys in liquid and amorphous states. We used the new potential for study of crystallization and glass transition in the undercooled melt. The simulation results revealed the beneficial conditions for the formation of the unique metal-semiconductor nanocrystalline structure, which is highly important for various applications in the field of nanophotonics.

LAMMPS pair_style adp (2020--Starikov-S--Si-Au-Al--LAMMPS--ipr1)

See Computed Properties
Notes: This file was sent by Sergei Starikov (Joint Institute for High Temperatures, Russia) on 30 June 2020 and posted with his permission.
File(s): superseded

LAMMPS pair_style adp (2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2)

See Computed Properties
Notes: This file was sent by Sergei Starikov (Joint Institute for High Temperatures, Russia) on 6 Dec 2020. Dr. Starikov notes that "In the updated version of the potential, I fixed a bug leading to non-physical minima on E-V dependencies at low density of pure Si. The modification of the potential consists of a little change in the slope of the Embedded function F(rho) near rho = 0 for Si. This avoids the appearance of global minima for simulations of extremely expanded crystal lattices."
File(s):

Si_Au_Al.mod.txt

Implementation Information

This page displays computed properties for the 2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2 implementation of the 2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al 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

2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2/diatom

Click on plot to load interactive version

2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2/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

2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2/EvsR.Al

Crystal Structure Predictions

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Select a composition:

Download raw data (including filtered results)

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

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A1--Cu--fcc	dynamic	-3.381	-3.381	4.0254	4.0254	4.0254	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.3766	-3.3766	2.8415	2.8415	9.3611	90.0	90.0	120.0
oqmd-1216017	static	-3.3753	-3.3753	2.84	2.84	21.1112	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.3726	-3.3726	2.8368	2.8368	4.7142	90.0	90.0	120.0
A3--Mg--hcp	box	-3.3726	-3.3726	2.8368	2.8368	4.7142	90.0	90.0	120.0
oqmd-1214770	dynamic	-3.3233	-3.3233	9.9218	9.9218	9.9218	90.0	90.0	90.0
mp-1245129	dynamic	-3.3231	-3.3231	11.236	12.179	12.4774	82.2	89.4	89.8
oqmd-1214770	box	-3.323	-3.323	9.9226	9.9226	9.9226	90.0	90.0	90.0
oqmd-1214859	dynamic	-3.3187	-3.3187	6.9576	6.9576	6.9576	90.0	90.0	90.0
oqmd-1214859	box	-3.3186	-3.3186	6.9558	6.9558	6.9558	90.0	90.0	90.0
mp-1244953	dynamic	-3.3167	-3.3167	11.674	12.0481	12.3987	77.3	84.6	86.8
A2--W--bcc	static	-3.307	-3.307	3.2142	3.2142	3.2142	90.0	90.0	90.0
A15--beta-W	dynamic	-3.3037	-3.3037	5.1021	5.1021	5.1021	90.0	90.0	90.0
mp-1245152	dynamic	-3.3008	-3.3008	11.8392	11.9515	12.232	87.5	81.7	88.5
mp-1245307	dynamic	-3.2954	-3.2954	11.5941	12.1303	12.3113	86.2	89.3	86.1
mp-1245067	dynamic	-3.294	-3.294	11.8197	11.9555	12.4241	99.2	92.2	93.7
mp-1244953	box	-3.2759	-3.2759	12.0037	12.0636	12.2788	86.3	80.6	87.2
mp-1245152	box	-3.2734	-3.2734	11.9028	12.0958	12.2389	92.0	91.8	96.0
oqmd-1215037	box	-3.2726	-3.2726	2.8098	4.8836	10.3741	90.0	90.0	90.0
mp-1245307	box	-3.2682	-3.2682	11.9501	12.1518	12.1552	90.6	92.4	93.9
mp-1245067	box	-3.2596	-3.2596	11.9505	12.2726	12.2872	92.7	97.7	93.8
mp-1245129	box	-3.2531	-3.2531	11.5531	12.0257	12.4445	94.5	93.9	98.0
A5--beta-Sn	static	-3.1663	-3.1663	5.2563	5.2563	2.7505	90.0	90.0	90.0
oqmd-1214681	box	-3.1318	-3.1318	4.3486	8.3915	4.5232	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.1207	-3.1207	2.7304	2.7304	2.7304	90.0	90.0	90.0
mp-1239196	static	-2.9872	-2.9872	3.9274	3.9274	13.012	90.0	90.0	90.0
mp-1239196	box	-2.9871	-2.9871	3.9361	3.9361	12.9909	90.0	90.0	90.0
oqmd-1215928	static	-2.8714	-2.8714	4.5567	4.5567	5.0953	90.0	90.0	120.0
A4--C--dc	static	-2.7946	-2.7946	6.0878	6.0878	6.0878	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-0.9742	-0.9742	4.9183	4.9183	16.063	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.9742	-0.9742	6.9555	6.9555	6.9555	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-0.9742	-0.9742	4.9183	4.9183	8.0315	90.0	90.0	120.0
A15--beta-W	static	-0.947	-0.947	8.1801	8.1801	8.1801	90.0	90.0	90.0
A2--W--bcc	static	-0.8558	-0.8558	5.5509	5.5509	5.5509	90.0	90.0	90.0
A5--beta-Sn	box	-0.6806	-0.6806	9.5219	9.5219	4.9168	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.6803	-0.6803	4.9278	4.9278	4.9278	90.0	90.0	90.0
A4--C--dc	dynamic	-0.5524	-0.5524	11.3898	11.3898	11.3898	90.0	90.0	90.0
A7--alpha-As	box	-0.4764	-0.4764	7.3307	7.3307	20.8031	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.7108	-3.7108	5.9561	5.9561	5.9561	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.7759	-0.7759	10.9627	10.9627	10.9627	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.8572	-3.8572	6.4358	6.4358	6.4358	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	-3.7718	-3.7718	5.848	5.848	5.848	90.0	90.0	90.0
C1--CaF2--fluorite	static	-1.1961	-1.1961	13.0206	13.0206	13.0206	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.8208	-0.8208	10.1063	10.1063	10.1063	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.1383	-0.1383	13.7	13.7	13.7	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-1183189	dynamic	-3.6723	-3.6723	3.9635	3.9635	8.2251	90.0	90.0	90.0
L1_2--AuCu3	static	-3.6441	-3.6441	4.0349	4.0349	4.0349	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.6276	-3.6276	5.0462	5.0462	5.0462	90.0	90.0	90.0
D0_3--BiF3	static	-3.5949	-3.5949	6.4584	6.4584	6.4584	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.1022	-1.1022	6.9245	6.9245	6.9245	90.0	90.0	90.0
A15--Cr3Si	static	-1.0688	-1.0688	8.2855	8.2855	8.2855	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.9774	-0.9774	11.0373	11.0373	11.0373	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-16480	dynamic	-3.9553	-3.9553	7.5417	7.5417	45.8022	90.0	90.0	120.0
mp-16480	box	-3.9448	-3.9448	7.6883	7.6883	44.0399	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-3.5987	-3.5987	3.9697	3.9697	3.9697	90.0	90.0	90.0
A15--Cr3Si	static	-3.5526	-3.5526	4.9877	4.9877	4.9877	90.0	90.0	90.0
D0_3--BiF3	static	-3.551	-3.551	6.4183	6.4183	6.4183	90.0	90.0	90.0
A15--Cr3Si	static	-1.0529	-1.0529	8.0076	8.0076	8.0076	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.9516	-0.9516	6.6145	6.6145	6.6145	90.0	90.0	90.0
A15--Cr3Si	static	-0.284	-0.284	10.4353	10.4353	10.4353	90.0	90.0	90.0
D0_3--BiF3	static	-0.1608	-0.1608	13.4435	13.4435	13.4435	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-1228120	static	-3.4879	-3.4879	2.9242	2.9242	32.5995	90.0	90.0	120.0
mp-1228120	box	-3.4845	-3.4845	2.8978	2.8978	33.0029	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-1203554	dynamic	-4.039	-4.039	10.1736	10.1849	10.1911	90.1	90.2	90.0
mp-1203554	box	-4.0237	-4.0237	10.152	10.1584	10.1986	89.3	89.6	89.6

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	static	-3.9252	-3.9252	5.1481	5.1481	5.1481	90.0	90.0	90.0
mp-1399	box	-3.9049	-3.9049	6.0117	3.4336	6.6573	90.0	92.1	90.0
B2--CsCl	static	-3.8782	-3.8782	3.2047	3.2047	3.2047	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-3.5341	-3.5341	5.6617	5.6617	5.6617	90.0	90.0	90.0
L1_0--AuCu	static	-1.1799	-1.1799	4.5926	4.5926	7.2525	90.0	90.0	90.0
B2--CsCl	dynamic	-1.1183	-1.1183	5.5514	5.5514	5.5514	90.0	90.0	90.0
L1_0--AuCu	box	-0.9894	-0.9894	5.3132	5.3132	4.4064	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.7232	-0.7232	9.7219	9.7219	9.7219	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.5257	-0.5257	11.2014	11.2014	11.2014	90.0	90.0	90.0
B2--CsCl	dynamic	-0.0191	-0.0191	6.9149	6.9149	6.9149	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.0189	0.0189	11.9646	11.9646	11.9646	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	-3.9707	-3.9707	5.9923	5.9923	5.9923	90.0	90.0	90.0
mp-30550	dynamic	-3.9666	-3.9666	9.4356	17.3368	3.0279	90.0	90.0	90.0
mp-569558	dynamic	-3.9599	-3.9599	7.1057	3.0129	9.3198	90.0	90.0	90.0
mp-30550	box	-3.9488	-3.9488	9.0502	16.3951	3.3964	90.0	90.0	90.0
mp-1018179	dynamic	-3.9466	-3.9466	3.1653	3.1653	9.7439	90.0	90.0	90.0
mp-569558	box	-3.9445	-3.9445	6.5682	3.3224	9.1975	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.88	-0.88	11.1282	11.1282	11.1282	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0127	-0.0127	13.8299	13.8299	13.8299	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.9072	-3.9072	6.5319	6.5319	6.5319	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.551	-1.551	8.7252	8.7252	8.7252	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.3199	-1.3199	10.4925	10.4925	10.4925	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0453	-0.0453	13.8103	13.8103	13.8103	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-1183223	static	-3.9184	-3.9184	5.9136	5.9136	4.4961	90.0	90.0	120.0
L1_2--AuCu3	static	-3.9152	-3.9152	4.0949	4.0949	4.0949	90.0	90.0	90.0
D0_3--BiF3	static	-3.8475	-3.8475	6.5137	6.5137	6.5137	90.0	90.0	90.0
A15--Cr3Si	static	-3.8066	-3.8066	5.2189	5.2189	5.2189	90.0	90.0	90.0
mp-1183223	box	-3.7393	-3.7393	7.3958	7.3958	3.282	90.0	90.0	120.0
L1_2--AuCu3	static	-1.2126	-1.2126	6.4997	6.4997	6.4997	90.0	90.0	90.0
A15--Cr3Si	dynamic	-1.1632	-1.1632	8.9481	8.9481	8.9481	90.0	90.0	90.0
D0_3--BiF3	static	-1.1378	-1.1378	10.8265	10.8265	10.8265	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.7385	-0.7385	7.7843	7.7843	7.7843	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.5237	-0.5237	12.7145	12.7145	12.7145	90.0	90.0	90.0
A15--Cr3Si	box	-0.187	-0.187	10.7226	10.7226	10.7226	90.0	90.0	90.0
A15--Cr3Si	static	-0.1111	-0.1111	11.0916	11.0916	11.0916	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-1490	static	-3.9186	-3.9186	7.0257	7.0257	7.0257	90.0	90.0	90.0
mp-1490	box	-3.916	-3.916	7.0233	7.0233	7.0233	90.0	90.0	90.0
mp-1228956	box	-3.8739	-3.8739	4.7745	3.5677	10.291	90.0	91.6	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.8669	-3.8669	6.5516	6.5516	6.5516	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-3.7528	-3.7528	13.021	13.021	13.021	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.2638	-1.2638	9.3846	9.3846	9.3846	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.1142	-0.1142	13.6867	13.6867	13.6867	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	box	-7.3411	-7.3411	6.6951	6.6951	6.1251	90.0	90.0	90.0
B2--CsCl	box	-7.3291	-7.3291	6.5106	6.5106	6.5106	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.868	-3.868	5.0482	5.0482	5.0482	90.0	90.0	90.0
B2--CsCl	static	-3.7801	-3.7801	3.2693	3.2693	3.2693	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-3.6681	-3.6681	5.7151	5.7151	5.7151	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-3.1147	-3.1147	11.2765	11.2765	11.2765	90.0	90.0	90.0
B2--CsCl	static	-1.0023	-1.0023	4.6103	4.6103	4.6103	90.0	90.0	90.0
L1_0--AuCu	static	-0.9956	-0.9956	4.5923	4.5923	6.3273	90.0	90.0	90.0
L1_0--AuCu	box	-0.9383	-0.9383	4.0541	4.0541	5.1672	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-0.9073	-0.9073	13.0196	13.0196	13.0196	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-0.8491	-0.8491	8.3387	8.3387	8.3387	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.6722	-0.6722	9.1323	9.1323	9.1323	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.64	-0.64	8.525	8.525	8.525	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.5379	-0.5379	10.5578	10.5578	10.5578	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.468	-0.468	9.1124	9.1124	9.1124	90.0	90.0	90.0
L1_0--AuCu	static	-0.187	-0.187	5.9204	5.9204	8.372	90.0	90.0	90.0
L1_0--AuCu	box	-0.1667	-0.1667	5.7274	5.7274	8.6594	90.0	90.0	90.0
B2--CsCl	dynamic	-0.1513	-0.1513	6.8454	6.8454	6.8454	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.1289	-0.1289	11.8642	11.8642	11.8642	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.1037	-0.1037	13.6991	13.6991	13.6991	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	-8.8356	-8.8356	8.3036	8.3036	8.3036	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-4.8997	-4.8997	13.021	13.021	13.021	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.834	-3.834	6.1804	6.1804	6.1804	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.8135	-0.8135	9.097	9.097	9.097	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.6854	-0.6854	10.3472	10.3472	10.3472	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.1009	-0.1009	13.6896	13.6896	13.6896	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	box	-19.581	-19.581	6.3627	6.3627	6.3627	90.0	90.0	90.0
A15--Cr3Si	static	-12.2724	-12.2724	10.0862	10.0862	10.0862	90.0	90.0	90.0
L1_2--AuCu3	box	-12.0987	-12.0987	7.974	7.974	7.974	90.0	90.0	90.0
D0_3--BiF3	static	-3.7343	-3.7343	6.5634	6.5634	6.5634	90.0	90.0	90.0
L1_2--AuCu3	static	-3.6883	-3.6883	3.9743	3.9743	3.9743	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.6757	-3.6757	13.0209	13.0209	13.0209	90.0	90.0	90.0
A15--Cr3Si	static	-3.6361	-3.6361	5.2144	5.2144	5.2144	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.0116	-1.0116	6.3918	6.3918	6.3918	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.9944	-0.9944	9.1728	9.1728	9.1728	90.0	90.0	90.0
A15--Cr3Si	static	-0.992	-0.992	7.6203	7.6203	7.6203	90.0	90.0	90.0
D0_3--BiF3	static	-0.9161	-0.9161	10.3037	10.3037	10.3037	90.0	90.0	90.0
L1_2--AuCu3	box	-0.8328	-0.8328	5.5079	5.5079	5.5079	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.1987	-0.1987	10.5611	10.5611	10.5611	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.1851	-0.1851	8.3982	8.3982	8.3982	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.1333	-0.1333	13.7164	13.7164	13.7164	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.021	-0.021	11.8936	11.8936	11.8936	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	-3.8612	-3.8612	4.1499	4.1499	4.1499	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-3.8612	-3.8612	4.1513	4.1513	4.1513	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.8554	-3.8554	2.9767	2.9767	9.3467	90.0	90.0	120.0
oqmd-1216020	dynamic	-3.8547	-3.8547	2.9849	2.9849	20.9295	90.0	90.0	120.0
oqmd-1216020	box	-3.8543	-3.8543	2.9861	2.9861	20.9053	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.8531	-3.8531	3.0034	3.0034	4.5926	90.0	90.0	120.0
oqmd-1215218	box	-3.85	-3.85	2.9651	5.2499	4.6112	90.0	90.0	90.0
oqmd-1214684	box	-3.8061	-3.8061	5.0276	5.0309	5.754	90.0	90.0	90.0
oqmd-1214773	dynamic	-3.7972	-3.7972	10.2034	10.2034	10.2034	90.0	90.0	90.0
oqmd-1214773	box	-3.7971	-3.7971	10.203	10.203	10.203	90.0	90.0	90.0
oqmd-1214862	dynamic	-3.7885	-3.7885	7.179	7.179	7.179	90.0	90.0	90.0
A2--W--bcc	static	-3.7869	-3.7869	3.3073	3.3073	3.3073	90.0	90.0	90.0
oqmd-1214862	box	-3.7836	-3.7836	7.1663	7.1663	7.1663	90.0	90.0	90.0
oqmd-1038224	static	-3.7744	-3.7744	4.7217	4.7217	2.8524	90.0	90.0	120.0
oqmd-1038224	box	-3.7744	-3.7744	4.7209	4.7209	2.8524	90.0	90.0	120.0
A15--beta-W	static	-3.7525	-3.7525	5.279	5.279	5.279	90.0	90.0	90.0
A5--beta-Sn	static	-3.6849	-3.6849	5.3776	5.3776	2.7509	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-3.6188	-3.6188	2.7502	2.7502	2.7502	90.0	90.0	90.0
A7--alpha-As	box	-3.6148	-3.6148	3.7816	3.7816	10.0501	90.0	90.0	120.0
oqmd-1215842	box	-3.6138	-3.6138	4.0335	4.0335	4.4145	90.0	90.0	120.0
oqmd-1215931	box	-3.3086	-3.3086	4.6568	4.6568	5.4333	90.0	90.0	120.0
A4--C--dc	static	-3.2223	-3.2223	6.1876	6.1876	6.1876	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-1.6961	-1.6961	3.8489	3.8489	3.8489	90.0	90.0	90.0
A1--Cu--fcc	static	-1.4338	-1.4338	6.1961	6.1961	6.1961	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-1.4338	-1.4338	4.3814	4.3814	14.3096	90.0	90.0	120.0
A3--Mg--hcp	static	-1.4338	-1.4338	4.3814	4.3814	7.1548	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-1.4338	-1.4338	6.1973	6.1973	6.1973	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-1.4338	-1.4338	4.3826	4.3826	14.3125	90.0	90.0	120.0
A5--beta-Sn	dynamic	-1.0066	-1.0066	8.7088	8.7088	4.5006	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-0.8357	-0.8357	7.8429	7.8429	7.8429	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-0.8357	-0.8357	5.5457	5.5457	18.1123	90.0	90.0	120.0
A3--Mg--hcp	box	-0.8357	-0.8357	5.5457	5.5457	9.0561	90.0	90.0	120.0
Ah--alpha-Po--sc	static	-0.7644	-0.7644	4.3929	4.3929	4.3929	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.5701	-0.5701	6.4037	6.4037	6.4037	90.0	90.0	90.0
A4--C--dc	dynamic	-0.5188	-0.5188	10.1506	10.1506	10.1506	90.0	90.0	90.0
A15--beta-W	static	-0.491	-0.491	9.9625	9.9625	9.9625	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.4323	-0.4323	5.5458	5.5458	5.5458	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.4323	-0.4323	10.7394	10.7394	5.5458	90.0	90.0	90.0
A5--beta-Sn	box	-0.3259	-0.3259	10.0316	10.0316	5.5457	90.0	90.0	90.0
A4--C--dc	dynamic	-0.2915	-0.2915	12.8075	12.8075	12.8075	90.0	90.0	90.0
A15--beta-W	static	-0.1111	-0.1111	11.0916	11.0916	11.0916	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-1219349	box	-3.9493	-3.9493	9.7039	9.7039	9.7039	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	dynamic	-4.1139	-4.1139	6.0031	6.0031	6.0031	90.0	90.0	90.0
oqmd-1231673	box	-4.0292	-4.0292	5.6329	5.6329	3.8592	90.0	90.0	90.0
C1--CaF2--fluorite	static	-1.2273	-1.2273	10.4428	10.4428	10.4428	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.1618	-1.1618	9.2081	9.2081	9.2081	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0529	-0.0529	13.6976	13.6976	13.6976	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-972868	static	-3.9094	-3.9094	6.0512	6.0512	4.3994	90.0	90.0	120.0
oqmd-302557	box	-3.9072	-3.9072	5.0671	5.0671	5.4769	90.0	90.0	90.0
oqmd-302557	static	-3.9036	-3.9036	4.2937	4.2937	7.5581	90.0	90.0	90.0
D0_3--BiF3	static	-3.8817	-3.8817	6.5529	6.5529	6.5529	90.0	90.0	90.0
L1_2--AuCu3	static	-3.8793	-3.8793	4.1112	4.1112	4.1112	90.0	90.0	90.0
oqmd-322269	box	-3.8456	-3.8456	7.3015	7.3015	3.2843	90.0	90.0	120.0
A15--Cr3Si	static	-3.8111	-3.8111	5.2594	5.2594	5.2594	90.0	90.0	90.0
A15--Cr3Si	static	-1.8451	-1.8451	6.5863	6.5863	6.5863	90.0	90.0	90.0
D0_3--BiF3	static	-1.8034	-1.8034	8.9537	8.9537	8.9537	90.0	90.0	90.0
L1_2--AuCu3	box	-1.796	-1.796	5.471	5.471	5.471	90.0	90.0	90.0
L1_2--AuCu3	box	-1.7285	-1.7285	5.2396	5.2396	5.2396	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.7181	-1.7181	6.3282	6.3282	6.3282	90.0	90.0	90.0
A15--Cr3Si	box	-0.1373	-0.1373	10.6863	10.6863	10.6863	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	-4.1248	-4.1248	5.0772	5.0772	5.0772	90.0	90.0	90.0
oqmd-1228187	dynamic	-4.0797	-4.0797	3.4771	3.4771	3.3126	90.0	90.0	120.0
oqmd-1224701	dynamic	-4.0564	-4.0564	3.9057	3.9057	6.62	90.0	90.0	120.0
oqmd-1224701	box	-4.0532	-4.0532	3.9362	3.9362	6.5297	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-4.0528	-4.0528	5.6209	5.6209	5.6209	90.0	90.0	90.0
B2--CsCl	static	-3.9198	-3.9198	3.2723	3.2723	3.2723	90.0	90.0	90.0
oqmd-1217721	box	-3.8718	-3.8718	4.7041	3.0932	4.8321	90.0	90.0	90.0
L1_0--AuCu	dynamic	-1.6289	-1.6289	4.4677	4.4677	6.3862	90.0	90.0	90.0
B2--CsCl	static	-1.515	-1.515	5.1667	5.1667	5.1667	90.0	90.0	90.0
B2--CsCl	dynamic	-1.5083	-1.5083	4.6157	4.6157	4.6157	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-1.1635	-1.1635	9.018	9.018	9.018	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-1.1381	-1.1381	7.8229	7.8229	7.8229	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.8518	-0.8518	10.4231	10.4231	10.4231	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.2437	-0.2437	5.9899	5.9899	7.4353	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-0.2233	-0.2233	8.3744	8.3744	8.3744	90.0	90.0	90.0
B2--CsCl	dynamic	-0.1755	-0.1755	6.5063	6.5063	6.5063	90.0	90.0	90.0
B2--CsCl	dynamic	-0.078	-0.078	6.8488	6.8488	6.8488	90.0	90.0	90.0
L1_0--AuCu	static	-0.0778	-0.0778	6.1783	6.1783	8.022	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0755	-0.0755	11.2581	11.2581	11.2581	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0586	-0.0586	11.8578	11.8578	11.8578	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0394	-0.0394	13.6873	13.6873	13.6873	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	-3.9023	-3.9023	6.1326	6.1326	6.1326	90.0	90.0	90.0
oqmd-1238854	static	-3.2885	-3.2885	11.0098	11.0098	11.0098	90.0	90.0	90.0
C1--CaF2--fluorite	static	-1.0902	-1.0902	10.3274	10.3274	10.3274	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.0608	-1.0608	9.312	9.312	9.312	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.8328	-0.8328	8.3414	8.3414	8.3414	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.1455	-0.1455	13.0096	13.0096	13.0096	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0516	-0.0516	13.6872	13.6872	13.6872	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-301185	static	-3.9252	-3.9252	3.5202	3.5202	11.0104	90.0	90.0	90.0
D0_3--BiF3	static	-3.8344	-3.8344	6.5481	6.5481	6.5481	90.0	90.0	90.0
L1_2--AuCu3	static	-3.6857	-3.6857	4.1388	4.1388	4.1388	90.0	90.0	90.0
A15--Cr3Si	static	-3.6462	-3.6462	5.2013	5.2013	5.2013	90.0	90.0	90.0
A15--Cr3Si	box	-1.3531	-1.3531	6.3253	6.3253	6.3253	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.3456	-1.3456	6.3566	6.3566	6.3566	90.0	90.0	90.0
A15--Cr3Si	dynamic	-1.3302	-1.3302	7.6662	7.6662	7.6662	90.0	90.0	90.0
D0_3--BiF3	dynamic	-1.3272	-1.3272	9.1776	9.1776	9.1776	90.0	90.0	90.0
D0_3--BiF3	static	-1.2191	-1.2191	10.3319	10.3319	10.3319	90.0	90.0	90.0
L1_2--AuCu3	box	-0.5537	-0.5537	5.0658	5.0658	5.0658	90.0	90.0	90.0
A15--Cr3Si	box	-0.4218	-0.4218	10.0801	10.0801	10.0801	90.0	90.0	90.0
L1_2--AuCu3	box	-0.2493	-0.2493	7.9674	7.9674	7.9674	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.1635	-0.1635	10.5493	10.5493	10.5493	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.145	-0.145	8.3985	8.3985	8.3985	90.0	90.0	90.0
D0_3--BiF3	box	-0.1187	-0.1187	13.0013	13.0013	13.0013	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0962	-0.0962	13.7186	13.7186	13.7186	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.021	-0.021	11.8936	11.8936	11.8936	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)
A4--C--dc	dynamic	-4.6	-4.6	5.4638	5.4638	5.4638	90.0	90.0	90.0
oqmd-5764	dynamic	-4.5921	-4.5921	3.849	3.849	6.26	90.0	90.0	120.0
oqmd-5764	box	-4.5921	-4.5921	3.8489	3.8489	6.2601	90.0	90.0	120.0
oqmd-22407	static	-4.4727	-4.4727	6.5472	6.5472	3.9632	90.0	90.0	90.0
mp-1079297	dynamic	-4.4687	-4.4687	13.5918	3.8771	6.3745	90.0	96.5	90.0
oqmd-22407	box	-4.4637	-4.4637	6.6561	6.6561	3.8861	90.0	90.0	90.0
mp-999200	box	-4.4636	-4.4636	6.6569	6.6569	3.8856	90.0	90.0	90.0
oqmd-22408	box	-4.4627	-4.4627	13.6634	3.8699	6.3525	90.0	96.2	90.0
mp-1079297	box	-4.4626	-4.4626	13.6598	3.8719	6.3505	90.0	96.2	90.0
Ah--alpha-Po--sc	dynamic	-4.4505	-4.4505	2.4921	2.4921	2.4921	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-4.4505	-4.4505	2.4926	2.4926	2.4926	90.0	90.0	90.0
oqmd-717362	dynamic	-4.4013	-4.4013	14.4225	14.4225	14.4225	90.0	90.0	90.0
oqmd-717362	box	-4.4012	-4.4012	14.4234	14.4234	14.4234	90.0	90.0	90.0
mp-1203790	dynamic	-4.3989	-4.3989	10.1917	10.1917	16.6846	90.0	90.0	120.0
mp-1203790	box	-4.3985	-4.3985	10.1879	10.1879	16.6932	90.0	90.0	120.0
oqmd-717360	dynamic	-4.3945	-4.3945	10.0182	10.0182	10.0182	90.0	90.0	90.0
oqmd-717360	box	-4.3939	-4.3939	10.0113	10.0113	10.0113	90.0	90.0	90.0
mp-971662	box	-4.3939	-4.3939	10.0038	10.0038	10.0038	90.0	90.0	90.0
mp-1196961	box	-4.3742	-4.3742	10.1507	10.0103	17.3433	90.0	90.0	90.0
mp-1095269	dynamic	-4.3635	-4.3635	3.8739	10.7685	12.5647	90.0	90.0	90.0
mp-1095269	box	-4.3604	-4.3604	3.8836	10.7567	12.5593	90.0	90.0	90.0
mp-1204627	dynamic	-4.3471	-4.3471	16.3499	12.7451	9.7261	90.0	90.0	90.0
mp-1204627	box	-4.3438	-4.3438	16.4736	12.6597	9.7652	90.0	90.0	90.0
mp-1245041	dynamic	-4.3279	-4.3279	12.9482	12.952	13.2871	73.8	73.5	67.2
mp-1200830	dynamic	-4.3263	-4.3263	12.3252	12.3252	12.3252	90.0	90.0	90.0
mp-1200830	box	-4.3174	-4.3174	12.3259	12.3259	12.3259	90.0	90.0	90.0
mp-1199894	dynamic	-4.3151	-4.3151	25.0946	14.6814	9.8957	90.0	94.1	90.0
mp-971661	static	-4.3102	-4.3102	10.0599	10.0599	10.0599	90.0	90.0	90.0
mp-971661	box	-4.3094	-4.3094	10.0583	10.0583	10.0583	90.0	90.0	90.0
mp-1202745	dynamic	-4.3053	-4.3053	9.8381	9.8381	15.8914	90.0	90.0	120.0
mp-1199894	box	-4.3048	-4.3048	24.9248	14.99	9.7534	90.0	93.8	90.0
mp-1202745	box	-4.303	-4.303	9.8204	9.8204	15.9463	90.0	90.0	120.0
mp-1245242	dynamic	-4.3022	-4.3022	12.0305	12.6461	12.771	82.6	86.8	81.0
mp-168	static	-4.3005	-4.3005	6.4687	6.4687	6.4687	90.0	90.0	90.0
mp-1201492	dynamic	-4.2983	-4.2983	17.2923	17.2923	17.2923	90.0	90.0	90.0
mp-1201492	box	-4.2878	-4.2878	17.3271	17.3271	17.3271	90.0	90.0	90.0
mp-1120747	dynamic	-4.275	-4.275	5.7778	5.7778	3.5188	90.0	90.0	120.0
mp-1244971	dynamic	-4.2717	-4.2717	11.9595	12.9037	12.9574	98.5	103.2	96.0
oqmd-78173	box	-4.2601	-4.2601	4.9831	6.8338	7.0741	90.0	90.0	90.0
A7--alpha-As	box	-4.2588	-4.2588	3.617	3.617	8.548	90.0	90.0	120.0
oqmd-18984	dynamic	-4.2555	-4.2555	2.578	2.578	2.469	90.0	90.0	120.0
oqmd-1214837	dynamic	-4.2547	-4.2547	10.1472	10.1472	10.1472	90.0	90.0	90.0
mp-1204046	dynamic	-4.2537	-4.2537	10.0118	10.0118	23.4906	90.0	90.0	90.0
oqmd-717361	dynamic	-4.2497	-4.2497	7.6745	7.6745	7.6745	90.0	90.0	90.0
mp-1244933	dynamic	-4.2464	-4.2464	12.3365	12.4739	12.6532	77.0	77.9	73.6
mp-1204046	box	-4.2288	-4.2288	10.0179	10.0179	24.1732	90.0	90.0	90.0
mp-1072544	dynamic	-4.1871	-4.1871	6.7229	6.7229	6.7229	90.0	90.0	90.0
mp-571520	box	-4.1861	-4.1861	9.4152	9.4152	5.5594	90.0	90.0	120.0
A5--beta-Sn	dynamic	-4.1858	-4.1858	4.7707	4.7707	2.8415	90.0	90.0	90.0
mp-8629	box	-4.1854	-4.1854	4.7552	4.7887	2.8393	90.0	90.0	90.0
oqmd-18985	box	-4.1815	-4.1815	9.407	9.407	5.529	90.0	90.0	120.0
oqmd-717361	box	-4.1623	-4.1623	7.6427	7.6427	7.6427	90.0	90.0	90.0
oqmd-1214748	box	-4.1556	-4.1556	4.8583	7.4105	4.0753	90.0	90.0	90.0
mp-1268191	box	-4.1513	-4.1513	6.863	6.863	2.4562	90.0	90.0	120.0
oqmd-10215	dynamic	-4.1461	-4.1461	14.5743	14.5743	14.5743	90.0	90.0	90.0
mp-1245041	box	-4.1405	-4.1405	12.8476	12.8617	12.9466	71.4	73.7	75.1
mp-1244933	box	-4.1308	-4.1308	12.4771	12.496	12.7274	76.4	78.3	73.2
mp-1245242	box	-4.1207	-4.1207	12.5075	12.6387	12.6896	80.7	81.4	82.8
mp-1244990	box	-4.0618	-4.0618	12.1534	12.2953	12.8981	104.1	101.5	99.0
oqmd-1215995	box	-4.0539	-4.0539	4.1278	4.1278	5.007	90.0	90.0	120.0
oqmd-10215	box	-4.0496	-4.0496	14.557	14.557	14.557	90.0	90.0	90.0
mp-16220	box	-4.0484	-4.0484	14.5584	14.5584	14.5584	90.0	90.0	90.0
oqmd-1215995	static	-3.9731	-3.9731	4.0563	4.0563	7.6937	90.0	90.0	120.0
mp-1120447	box	-3.9448	-3.9448	5.2393	5.6908	6.6915	72.3	71.8	84.5
mp-1244971	box	-3.8978	-3.8978	10.4592	12.1272	13.3974	106.8	109.0	101.6
A6--In--bct	static	-3.8262	-3.8262	2.5059	2.5059	5.4125	90.0	90.0	90.0
oqmd-1214926	box	-3.728	-3.728	6.8579	6.8579	6.8579	90.0	90.0	90.0
A6--In--bct	static	-3.72	-3.72	3.4753	3.4753	2.5628	90.0	90.0	90.0
A6--In--bct	static	-3.7199	-3.7199	3.4754	3.4754	2.5633	90.0	90.0	90.0
A2--W--bcc	static	-3.6933	-3.6933	3.288	3.288	3.288	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-3.5388	-3.5388	2.8118	2.8118	9.4111	90.0	90.0	120.0
A1--Cu--fcc	static	-3.5357	-3.5357	3.9951	3.9951	3.9951	90.0	90.0	90.0
A1--Cu--fcc	static	-3.5032	-3.5032	4.2256	4.2256	4.2256	90.0	90.0	90.0
A15--beta-W	dynamic	-3.4996	-3.4996	6.3914	6.3914	6.3914	90.0	90.0	90.0
A15--beta-W	static	-3.496	-3.496	5.2624	5.2624	5.2624	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-1.0879	-1.0879	4.526	4.526	14.7819	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-1.0879	-1.0879	6.4008	6.4008	6.4008	90.0	90.0	90.0
A3--Mg--hcp	box	-1.0879	-1.0879	4.526	4.526	7.391	90.0	90.0	120.0
A15--beta-W	dynamic	-0.9623	-0.9623	7.6941	7.6941	7.6941	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.9522	-0.9522	4.6095	4.6095	4.6095	90.0	90.0	90.0
A2--W--bcc	static	-0.8869	-0.8869	5.1729	5.1729	5.1729	90.0	90.0	90.0
A1--Cu--fcc	box	-0.8014	-0.8014	7.9732	7.9732	7.9732	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-0.8014	-0.8014	5.6379	5.6379	18.4134	90.0	90.0	120.0
A3--Mg--hcp	box	-0.8014	-0.8014	5.6379	5.6379	9.2067	90.0	90.0	120.0
A5--beta-Sn	box	-0.7325	-0.7325	6.928	6.928	3.9218	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.6683	-0.6683	8.4688	8.4688	4.3724	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.624	-0.624	4.5179	4.5179	4.5179	90.0	90.0	90.0
A4--C--dc	box	-0.5794	-0.5794	8.0872	8.0872	8.0872	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.5734	-0.5734	3.7745	3.7745	3.7745	90.0	90.0	90.0
A4--C--dc	dynamic	-0.479	-0.479	10.4366	10.4366	10.4366	90.0	90.0	90.0
A15--beta-W	box	-0.279	-0.279	10.0646	10.0646	10.0646	90.0	90.0	90.0
A15--beta-W	dynamic	-0.1741	-0.1741	10.5872	10.5872	10.5872	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.1682	-0.1682	6.5092	6.5092	6.5092	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-0.1657	-0.1657	5.9415	5.9415	19.4048	90.0	90.0	120.0
A3--Mg--hcp	box	-0.1657	-0.1657	5.9415	5.9415	9.7024	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.1657	-0.1657	8.4025	8.4025	8.4025	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.121	-0.121	6.8674	6.8674	6.8674	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.0876	-0.0876	5.9482	5.9482	5.9482	90.0	90.0	90.0
A4--C--dc	dynamic	-0.0545	-0.0545	13.7339	13.7339	13.7339	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.0279	-0.0279	5.6357	5.6357	5.6357	90.0	90.0	90.0
A15--beta-W	dynamic	-0.021	-0.021	11.8936	11.8936	11.8936	90.0	90.0	90.0
A4--C--dc	dynamic	0.0293	0.0293	12.9835	12.9835	12.9835	90.0	90.0	90.0
A7--alpha-As	static	30.5986	30.5986	2.6593	2.6593	7.385	90.0	90.0	120.0

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:

153.707	34.563	34.563	0.0	-0.0	-0.0
34.563	153.707	34.563	0.0	-0.0	0.0
34.563	34.563	153.707	0.0	0.0	-0.0
0.0	0.0	0.0	22.06	0.0	0.0
0.0	0.0	0.0	0.0	22.06	0.0
0.0	0.0	0.0	0.0	0.0	22.06

152.869	34.98	34.98	-0.0	-0.0	-0.0
34.98	152.869	34.98	-0.0	-0.0	-0.0
34.98	34.98	152.869	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	22.06	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	22.06	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	22.06

39.212	76.515	76.515	0.0	-0.0	0.0
76.515	39.212	76.515	0.0	-0.0	-0.0
76.515	76.515	39.212	0.0	-0.0	0.0
0.0	0.0	0.0	48.312	-0.0	0.0
0.0	0.0	0.0	0.0	48.312	-0.0
0.0	0.0	0.0	0.0	-0.0	48.312

39.209	76.513	76.513	-0.0	0.0	0.0
76.513	39.209	76.513	-0.0	0.0	-0.0
76.513	76.513	39.209	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	48.312	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	48.312	0.0
-0.0	-0.0	-0.0	-0.0	0.0	48.312

-373.265	-145.021	-2975.376	699.369	-1203.643	287.996
4317.627	313.996	737.929	-419.066	-1764.311	1049.242
43.524	45.367	93.983	1.394	1.426	-2.171
1.47	-19.258	-28.969	29.452	-14.174	14.713
4271.882	227.446	691.276	-422.051	-1742.071	1050.642
4274.124	213.261	671.955	-411.396	-1772.466	1074.639

95.753	67.257	74.972	-3.76	12.829	-16.655
-4225.586	-141.983	-642.105	421.664	1762.741	-1047.87
-3757.674	-6.285	2384.335	-267.763	2958.027	-1325.276
1.873	0.737	1.394	26.997	-2.036	-0.791
-4274.07	-228.905	-686.988	417.069	1785.131	-1046.669
-3.222	0.105	-1.791	-0.803	2.721	26.985

109.31	48.956	47.921	-0.773	1.47	-1.982
48.79	99.794	47.911	-1.251	-0.004	-0.771
5152.773	5433.904	187.136	-659.193	637.467	-5244.884
5104.495	5387.023	79.939	-631.135	640.122	-5245.074
5106.733	5385.873	77.628	-658.936	667.718	-5245.64
-0.35	-1.657	-0.252	-0.046	-3.392	28.031

-4995.849	-5337.114	-32.241	657.873	-638.737	5242.924
48.875	99.612	48.004	-1.06	-0.345	-1.105
-5057.509	-5338.765	26.79	658.333	-643.65	5244.433
-5105.136	-5385.547	-79.5	687.017	-641.193	5243.489
1.535	-0.371	-2.719	-0.323	27.294	-0.841
-5105.647	-5388.033	-80.559	658.616	-643.857	5272.932

1.158	7.813	7.813	-0.0	-0.0	-0.0
7.813	1.158	7.813	-0.0	0.0	0.0
7.813	7.813	1.158	0.0	0.0	-0.0
-0.0	-0.0	0.0	6.473	0.0	0.0
-0.0	-0.0	0.0	-0.0	6.473	-0.0
-0.0	0.0	0.0	-0.0	-0.0	6.473

1.158	7.813	7.813	0.0	-0.0	0.0
7.813	1.158	7.813	0.0	0.0	0.0
7.813	7.813	1.158	0.0	0.0	0.0
0.0	0.0	-0.0	6.473	-0.0	-0.0
0.0	0.0	-0.0	0.0	6.473	0.0
0.0	-0.0	-0.0	0.0	0.0	6.473

17.137	10.723	10.723	-0.0	-0.0	0.0
10.723	17.137	10.723	-0.0	-0.0	0.0
10.723	10.723	17.137	-0.0	0.0	0.0
0.0	-0.0	-0.0	6.723	-0.0	0.0
-0.0	0.0	-0.0	-0.0	6.723	0.0
-0.0	-0.0	0.0	-0.0	-0.0	6.723

1196921.163	1159018.564	1191706.525	-7813.876	-3300.042	3206.325
1178705.043	1199207.316	1162634.9	6283.758	7190.494	-2406.5
1155365.644	1190400.597	1203172.846	-2297.908	9945.054	-1731.24
-0.0	0.0	0.0	6.723	0.0	-0.0
0.0	-0.0	0.0	0.0	6.723	-0.0
0.0	0.0	-0.0	0.0	0.0	6.723

15.738	57.186	57.186	-0.0	-0.0	0.0
57.186	15.738	57.186	-0.0	-0.0	0.0
57.186	57.186	15.738	0.0	-0.0	0.0
0.0	-0.0	0.0	33.751	0.0	0.0
-0.0	0.0	0.0	0.0	33.751	0.0
-0.0	-0.0	0.0	0.0	0.0	33.751

15.737	57.185	57.185	-0.0	-0.0	-0.0
57.185	15.737	57.185	-0.0	-0.0	-0.0
57.185	57.185	15.737	-0.0	-0.0	-0.0
-0.0	0.0	0.0	33.751	-0.0	-0.0
-0.0	-0.0	0.0	-0.0	33.751	-0.0
-0.0	0.0	-0.0	-0.0	-0.0	33.751

142.368	126.712	126.712	0.0	-0.0	0.0
126.712	142.368	126.712	-0.0	0.0	-0.0
126.712	126.712	142.368	0.0	-0.0	0.0
-0.0	-0.0	-0.0	1.604	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	1.604	0.0
-0.0	-0.0	-0.0	0.0	-0.0	1.604

142.603	126.946	126.946	0.0	0.0	0.0
126.946	142.603	126.946	0.0	0.0	0.0
126.946	126.946	142.603	0.0	-0.0	0.0
0.0	0.0	0.0	1.604	0.0	0.0
0.0	0.0	0.0	0.0	1.604	0.0
0.0	0.0	0.0	-0.0	0.0	1.604

229.095	64.893	64.893	-0.0	0.0	0.0
64.893	229.095	64.893	-0.0	0.0	0.0
64.893	64.893	229.095	-0.0	-0.0	0.0
0.0	0.0	0.0	4.925	-0.0	0.0
0.0	0.0	0.0	-0.0	4.925	0.0
0.0	0.0	0.0	-0.0	-0.0	4.925

229.079	64.879	64.879	0.0	0.0	-0.0
64.879	229.079	64.879	-0.0	0.0	-0.0
64.879	64.879	229.079	0.0	0.0	-0.0
-0.0	-0.0	-0.0	4.925	0.0	-0.0
-0.0	-0.0	-0.0	0.0	4.925	-0.0
-0.0	-0.0	-0.0	0.0	0.0	4.925

110.48	110.481	110.481	-0.0	-0.0	-0.0
110.481	110.48	110.481	-0.0	-0.0	-0.0
110.481	110.481	110.48	-0.0	-0.0	-0.0
0.001	0.001	0.001	111.161	-0.0	-0.0
0.001	0.001	0.001	-0.0	111.161	-0.0
0.001	0.001	0.001	-0.0	-0.0	111.161

110.48	110.479	110.479	0.0	0.0	0.0
110.479	110.48	110.479	0.0	0.0	0.0
110.479	110.479	110.48	0.0	0.0	0.0
-0.001	-0.001	-0.001	111.161	0.0	0.0
-0.001	-0.001	-0.001	0.0	111.161	0.0
-0.001	-0.001	-0.001	0.0	0.0	111.161

158.655	104.48	103.073	-0.0	5.019	0.0
103.785	115.369	105.178	-0.0	3.112	0.0
100.946	100.864	141.541	-0.0	4.189	0.0
-1.023	0.06	1.756	27.657	0.173	-0.494
2.057	0.302	4.721	0.0	32.549	0.0
-1.206	0.071	2.069	-0.082	0.204	33.469

159.273	104.549	101.546	0.0	4.888	-0.0
105.783	115.02	102.149	-0.0	2.853	-0.0
101.866	100.49	140.553	-0.0	4.032	-0.0
1.023	-0.06	-1.756	27.657	-0.173	-0.494
5.52	3.512	0.664	0.0	23.795	-0.0
1.206	-0.071	-2.069	-0.082	-0.204	33.469

161.475	116.069	118.975	0.0	0.0	-0.0
103.145	31.222	284.415	-0.0	0.0	-0.0
249.026	202.181	-198.487	-0.0	0.0	0.0
-11.896	-30.332	166.24	30.239	0.0	0.0
0.0	0.0	0.0	0.0	34.65	-0.0
-11.896	-30.332	166.239	-0.0	0.0	31.905

169.737	145.644	-45.058	0.0	-0.0	0.0
126.927	91.877	-48.048	0.0	-0.0	-0.0
133.076	148.217	33.042	0.0	-0.0	0.0
11.896	30.332	-166.24	30.239	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	34.65	0.0
11.896	30.332	-166.239	0.0	-0.0	31.905

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)	784.49
(100)	822.25
(332)	835.28
(322)	840.34
(221)	853.2
(110)	858.41
(311)	858.61
(211)	859.73
(331)	862.87
(321)	875.62
(210)	882.1
(310)	882.31
(320)	885.21

Point Defect Formation Energy Predictions

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

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

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

Notes and Disclaimers:

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

Composition:

Prototype:

a₀:

Download raw data

Point Defect	E_f (eV)	p₁₁ (eV)	p₂₂ (eV)	p₃₃ (eV)	p₁₂ (eV)	p₁₃ (eV)	p₂₃ (eV)
vacancy	0.734	-1.455	-1.455	-1.455	-0.0	-0.0	-0.0
2nn divacancy	1.437	-3.034	-3.034	-2.948	-0.0	-0.0	-0.0
1nn divacancy	1.469	-3.147	-2.633	-2.633	-0.0	-0.0	0.022
100 dumbbell	2.555	16.578	16.578	15.642	-0.0	0.0	0.0
octahedral interstitial	2.759	16.882	16.882	16.882	-0.0	-0.0	-0.0
crowdion interstitial	2.884	16.585	16.585	20.169	9.443	-0.0	-0.0

210.99	111.008	111.008	-0.0	-0.0	0.0
111.008	210.99	111.008	0.0	-0.0	-0.0
111.008	111.008	210.99	-0.0	-0.0	-0.0
0.0	-0.0	-0.0	-14.787	-0.0	0.0
-0.0	0.0	-0.0	-0.0	-14.787	0.0
-0.0	-0.0	0.0	-0.0	-0.0	-14.787

211.101	110.937	110.937	0.0	0.0	0.0
110.937	211.101	110.937	0.0	0.0	0.0
110.937	110.937	211.101	-0.0	0.0	-0.0
-0.0	0.0	0.0	-14.787	0.0	0.0
0.0	-0.0	0.0	0.0	-14.787	0.0
0.0	0.0	-0.0	0.0	0.0	-14.787

24.849	24.847	24.847	-0.0	-0.0	-0.0
24.847	24.849	24.847	-0.0	-0.0	-0.0
24.847	24.847	24.849	-0.0	-0.0	-0.0
0.0	0.0	0.0	24.873	-0.0	-0.0
0.0	0.0	0.0	-0.0	24.873	-0.0
0.0	0.0	0.0	-0.0	0.0	24.873

238.307	-35.642	-35.642	-0.0	-0.0	-0.0
-35.642	238.307	-35.642	-0.0	-0.0	-0.0
-35.642	-35.642	238.307	0.0	0.0	-0.0
-0.0	-0.0	-0.0	-24.278	0.0	-0.0
-0.0	-0.0	-0.0	0.0	-24.278	-0.0
-0.0	-0.0	-0.0	0.0	-0.0	-24.278

238.302	-35.643	-35.643	0.0	0.0	0.0
-35.643	238.302	-35.643	0.0	0.0	0.0
-35.643	-35.643	238.302	-0.0	-0.0	-0.0
0.0	0.0	0.0	-24.278	-0.0	0.0
0.0	0.0	0.0	-0.0	-24.278	0.0
0.0	0.0	0.0	-0.0	0.0	-24.278

9009.892	9009.894	9009.894	-0.0	-0.0	-0.0
9009.894	9009.892	9009.894	-0.0	-0.0	-0.0
9009.894	9009.894	9009.892	0.0	0.0	-0.0
0.006	0.004	0.006	9009.219	0.0	0.0
0.004	0.006	0.006	0.0	9009.219	0.0
0.004	0.006	0.006	0.0	0.0	9009.219

9009.883	9009.881	9009.881	-0.0	0.0	0.0
9009.881	9009.883	9009.881	0.0	-0.0	0.0
9009.881	9009.881	9009.883	0.0	0.0	0.0
-0.006	-0.004	-0.006	9009.219	0.0	-0.0
-0.004	-0.006	-0.006	0.0	9009.219	-0.0
-0.004	-0.006	-0.006	0.0	-0.0	9009.219

4.453	4.452	4.452	-0.0	-0.0	-0.0
4.452	4.453	4.452	-0.0	-0.0	-0.0
4.452	4.452	4.453	-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

4.453	4.451	4.451	0.0	0.0	0.0
4.451	4.453	4.451	0.0	0.0	0.0
4.451	4.451	4.453	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

-20.448	1.938	28.36	-0.0	-0.0	-0.0
1.938	-20.448	28.36	-0.0	-0.0	0.0
28.36	28.36	52.296	-0.0	-0.0	0.0
0.0	0.0	0.0	26.779	-0.0	-0.0
0.0	0.0	0.0	-0.0	26.779	0.0
-0.0	-0.0	0.0	-0.0	-0.0	1.984

4564.376	4564.376	4564.376	-0.0	-0.0	-0.0
4564.376	4564.376	4564.376	-0.0	-0.0	-0.0
4564.376	4564.376	4564.376	-0.0	-0.0	0.0
0.0	0.0	0.0	4564.811	0.0	0.0
0.0	0.0	0.0	0.0	4564.811	0.0
0.0	0.0	0.0	-0.0	0.0	4564.811

28.634	14.262	14.262	-0.0	-0.0	-0.0
14.262	28.634	14.262	-0.0	-0.0	-0.0
14.262	14.262	28.634	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	14.321	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	14.321	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	14.321

114.575	106.533	106.533	-0.0	0.0	-0.0
106.533	114.575	106.533	-0.0	0.0	0.0
106.533	106.533	114.575	0.0	0.0	-0.0
0.0	0.0	0.0	17.418	0.0	-0.0
0.0	0.0	0.0	0.0	17.418	-0.0
0.0	0.0	0.0	0.0	-0.0	17.418

115.16	107.118	107.118	-0.0	-0.0	-0.0
107.118	115.16	107.118	-0.0	-0.0	0.0
107.118	107.118	115.16	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	17.418	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	17.418	0.0
-0.0	-0.0	-0.0	0.0	-0.0	17.418

19.524	9.725	9.725	0.0	0.0	0.0
9.725	19.524	9.725	0.0	0.0	0.0
9.725	9.725	19.524	0.0	0.0	0.0
-0.0	-0.0	-0.0	10.329	0.0	0.0
-0.0	-0.0	-0.0	0.0	10.329	-0.0
-0.0	-0.0	-0.0	0.0	-0.0	10.329

24.26	-0.0	-0.0	-0.0	0.0	-0.0
-0.0	24.26	-0.0	-0.0	0.0	0.0
-0.0	-0.0	24.26	0.0	-0.0	-0.0
-0.0	0.0	-0.0	0.0	0.0	-0.0
0.0	-0.0	-0.0	-0.0	0.0	-0.0
0.0	-0.0	-0.0	-0.0	0.0	0.0

24.607	7.867	6.034	-0.0	-0.0	0.0
8.225	24.249	6.034	-0.0	-0.0	-0.0
6.034	6.034	26.454	0.0	-0.0	-0.0
-0.0	-0.0	-0.0	6.581	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	6.581	-0.0
-0.0	-0.0	-0.0	-0.0	0.0	8.37

24.028	8.447	6.034	0.0	0.0	0.0
8.225	24.249	6.034	0.0	-0.0	0.0
6.034	6.034	26.454	0.0	0.0	0.0
0.0	0.0	0.0	6.581	0.0	0.0
0.0	0.0	0.0	0.0	6.581	0.0
0.0	0.0	0.0	0.0	0.0	8.37

43.182	49.685	49.685	-0.0	-0.0	-0.0
49.685	43.182	49.685	-0.0	-0.0	-0.0
49.685	49.685	43.182	-0.0	-0.0	-0.0
0.0	-0.0	0.0	38.304	0.0	-0.0
-0.0	0.0	0.0	0.0	38.304	0.0
-0.0	0.0	0.0	0.0	-0.0	38.304

43.202	49.684	49.684	-0.0	0.0	0.0
49.684	43.202	49.684	0.0	-0.0	0.0
49.684	49.684	43.202	0.0	0.0	-0.0
-0.0	0.0	-0.0	38.304	-0.0	-0.0
0.0	-0.0	-0.0	-0.0	38.304	0.0
0.0	-0.0	-0.0	-0.0	0.0	38.304

45.248	207.105	61.774	0.0	-0.0	-0.0
207.105	45.248	61.774	-0.0	0.0	-0.0
61.783	61.783	295.871	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	-4.346	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	-4.346	-0.0
-0.0	-0.0	0.0	0.0	-0.0	-2.298

45.221	207.068	61.731	-0.0	0.0	0.0
207.068	45.221	61.731	0.0	-0.0	-0.0
61.722	61.722	295.792	0.0	0.0	0.0
0.0	0.0	0.0	-4.346	0.0	-0.0
0.0	0.0	0.0	0.0	-4.346	0.0
0.0	0.0	-0.0	-0.0	0.0	-2.298

59.069	15.798	31.371	0.0	0.0	0.0
15.798	59.069	31.371	0.0	0.0	0.0
31.371	31.371	65.328	-0.0	-0.0	0.0
-0.0	0.0	-0.0	17.792	0.0	0.0
0.0	-0.0	-0.0	0.0	17.792	0.0
-0.0	-0.0	-0.0	0.0	0.0	0.029

59.069	15.798	31.372	-0.0	-0.0	0.0
15.798	59.069	31.372	-0.0	-0.0	-0.0
31.372	31.372	65.328	0.0	0.0	-0.0
0.0	-0.0	0.0	17.792	-0.0	0.0
-0.0	0.0	0.0	-0.0	17.792	-0.0
0.0	0.0	0.0	-0.0	-0.0	0.029

20.668	32.598	32.598	-0.0	0.0	0.0
32.598	20.668	32.598	0.0	-0.0	0.0
32.598	32.598	20.668	-0.0	0.0	0.0
-0.0	-0.0	-0.0	33.013	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	33.013	0.0
-0.0	-0.0	-0.0	0.0	-0.0	33.013

20.669	32.598	32.598	0.0	-0.0	-0.0
32.598	20.669	32.598	0.0	0.0	-0.0
32.598	32.598	20.669	0.0	-0.0	-0.0
0.0	0.0	0.0	33.013	-0.0	-0.0
0.0	0.0	0.0	0.0	33.013	-0.0
0.0	0.0	0.0	-0.0	0.0	33.013

302.036	253.619	253.619	0.0	-0.0	0.0
253.619	302.036	253.619	0.0	-0.0	-0.0
253.619	253.619	302.036	0.0	-0.0	-0.0
0.0	0.0	0.0	18.065	0.0	0.0
0.0	0.0	0.0	0.0	18.065	0.0
0.0	0.0	0.0	0.0	-0.0	18.065

266.465	219.378	219.378	-0.0	-0.0	0.0
219.378	266.465	219.378	0.0	0.0	0.0
219.378	219.378	266.465	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	18.065	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	18.065	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	18.065

136.599	25.651	25.651	-0.0	-0.0	-0.0
25.651	136.599	25.651	0.0	-0.0	0.0
25.651	25.651	136.599	-0.0	-0.0	-0.0
-0.0	0.0	0.0	26.892	-0.0	-0.0
0.0	-0.0	0.0	-0.0	26.892	0.0
0.0	0.0	-0.0	-0.0	-0.0	26.892

136.603	25.651	25.651	-0.0	0.0	0.0
25.651	136.603	25.651	0.0	0.0	-0.0
25.651	25.651	136.603	0.0	0.0	0.0
0.0	-0.0	-0.0	26.892	0.0	0.0
-0.0	0.0	-0.0	0.0	26.892	-0.0
-0.0	-0.0	0.0	0.0	0.0	26.892