Interatomic Potentials Repository

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

2012--Jiang-C-Morgan-D-Szlufarska-I--Si-C

Citation: C. Jiang, D. Morgan, and I. Szlufarska (2012), "Carbon tri-interstitial defect: A model for the D_II center", Physical Review B 86(14), 144118. DOI: 10.1103/physrevb.86.144118.

Abstract: Using a combination of random configuration sampling, molecular dynamics simulated annealing with empirical potential, and ensuing structural refinement by first-principles density functional calculations, we perform an extensive ground-state search for the most stable configurations of small carbon interstitial clusters in SiC. Our search reveals a "magic" cluster number of three atoms, where the formation energy per interstitial shows a distinct minimum. A carbon tri-interstitial cluster with trigonal C_3v symmetry is discovered, in which all carbon atoms are fourfold coordinated. In addition to its special thermodynamic stability, its localized vibrational modes are also in a very good agreement with the experimental photoluminescence spectra of the D_II center in both 3C- and 4H-SiC. The D_II center is one of the most persistent defects in SiC, and we propose that the discovered carbon tri-interstitial is responsible for this center.

Related Models:
LAMMPS pair_style edip/multi (2012--Jiang-C--Si-C--LAMMPS--ipr1)

See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution. It is listed as being contributed by Chao Jiang (University of Wisconsin)
File(s):
SiC.edip

Implementation Information

This page displays computed properties for the 2012--Jiang-C--Si-C--LAMMPS--ipr1 implementation of the 2012--Jiang-C-Morgan-D-Szlufarska-I--Si-C potential. Computed values for other implementations can be seen by clicking on the links below:

2012--Jiang-C--Si-C--LAMMPS--ipr1

Diatom Energy vs. Interatomic Spacing

Plots of the potential energy vs interatomic spacing, r, are shown below for all diatom sets associated with the interatomic potential. This calculation provides insights into the functional form of the potential's two-body interactions. A system consisting of only two atoms is created, and the potential energy is evaluated for the atoms separated by 0.02 Å <= r <= 6.0> Å in intervals of 0.02 Å. Two plots are shown: one for the "standard" interaction distance range, and one for small values of r. The small r plot is useful for determining whether the potential is suitable for radiation studies.

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

Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
As this calculation only involves two atoms, it neglects any multi-body interactions that may be important in molecules, liquids and crystals.
NIST disclaimer

Version Information:

2019-11-14. Maximum value range on the shortrange plots are now limited to "expected" levels as details are otherwise lost.
2019-08-07. Plots added.

Download data

Click on plot to load interactive version

2012--Jiang-C--Si-C--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2012--Jiang-C--Si-C--LAMMPS--ipr1/diatom_short

Cohesive Energy vs. Interatomic Spacing

Plots of potential energy vs interatomic spacing, r, are shown below for a number of crystal structures. The structures are generated based on the ideal atomic positions and b/a and c/a lattice parameter ratios for a given crystal prototype. The size of the system is then uniformly scaled, and the energy calculated without relaxing the system. To obtain these plots, values of r are evaluated every 0.02 Å up to 6 Å.

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

Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
The minima identified by this calculation do not guarantee that the associated crystal structures will be stable since no relaxation is performed.
NIST disclaimer

Version Information:

2020-12-18. Descriptions, tables and plots updated to reflect that the energy values are the measuredper atom potential energy rather than cohesive energy as some potentials have non-zero isolated atom energies.
2019-02-04. Values regenerated with even r spacings of 0.02 Å, and now include values less than 2 Å when possible. Updated calculation method and parameters enhance compatibility with more potential styles.
2019-04-26. Results for hcp, double hcp, α-As and L1₀ prototypes regenerated from different unit cell representations. Only α-As results show noticable (>1e-5 eV) difference due to using a different coordinate for Wykoff site c position.
2018-06-13. Values for MEAM potentials corrected. Dynamic versions of the plots moved to separate pages to improve page loading. Cosmetic changes to how data is shown and updates to the documentation.
2017-01-11. Replaced png pictures with interactive Bokeh plots. Data regenerated with 200 values of r instead of 300.
2016-09-28. Plots for binary structures added. Data and plots for elemental structures regenerated. Data values match the values of the previous version. Data table formatting slightly changed to increase precision and ensure spaces between large values. Composition added to plot title and structure names made longer.
2016-04-07. Plots for elemental structures added.

Select a composition:

Download data

Click on plot to load interactive version

2012--Jiang-C--Si-C--LAMMPS--ipr1/EvsR.C

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:

2025-07-02. All "mp-" reference structure calculations were re-relaxed using the updated Materials Project database rather than the original database structures. Also, a bug was fixed that caused the "static" relaxations to occasionally throw unnecessary errors. This was fixed and all affected calculations were reset and performed again.
2022-05-27. The "box" method results have all been redone with an updated methodology more suited for non-orthogonal systems.
2020-12-18. Cohesive energies have been corrected by making them relative to the energies of the isolated atoms. The previous cohesive energy values are now listed as the potential energies.
2019-06-07. Structures with positive or near zero cohesive energies removed from the display tables. All values still present in the raw data files.
2019-04-26. Calculations now computed for each implementation. Results for hcp, double hcp, α-As and L1₀ prototypes regenerated from different unit cell representations.
2018-06-14. Methodology completely changed affecting how the information is displayed. Calculations involving MEAM potentials corrected.
2016-09-28. Values for simple compounds added. All identified energy minima for each structure are listed. The existing elemental data was regenerated. Most values are consistent with before, but some differences have been noted. Specifically, variations are seen with some values for potentials where the elastic constants don't vary smoothly near the equilibrium state. Additionally, the inclusion of some high-energy structures has changed based on new criteria for identifying when structures have relaxed to another structure.
2016-04-07. Values for elemental crystal structures added. Only values for the global energy minimum of each unique structure given.

Select a composition:

Download raw data (including filtered results)

Reference structure matches:
A1--Cu--fcc = oqmd-1214512
A15--beta-W = oqmd-1214957
A2--W--bcc = oqmd-1215135
A3'--alpha-La--double-hcp = oqmd-1215403
A3--Mg--hcp = oqmd-1215313
A4--C--dc = mp-66, oqmd-675640
A5--beta-Sn = oqmd-1215581
A6--In--bct = mp-1181996, oqmd-1215670
A7--alpha-As = oqmd-594528
Ah--alpha-Po--sc = mp-998866, oqmd-636457, oqmd-1214601

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-589493	dynamic	-7.3757	-7.3757	2.5946	2.5946	28.956	90.0	90.0	120.0
mp-606949	dynamic	-7.3757	-7.3757	2.5946	2.5946	29.4919	90.0	90.0	120.0
mp-569416	dynamic	-7.3757	-7.3757	2.5946	2.5946	54.7152	90.0	90.0	120.0
mp-568363	dynamic	-7.3757	-7.3757	2.5946	4.494	8.1499	90.0	90.0	90.0
mp-990424	dynamic	-7.3757	-7.3757	2.5946	2.5946	24.1339	90.0	90.0	120.0
mp-1018088	dynamic	-7.3757	-7.3757	4.237	4.237	4.237	90.0	90.0	90.0
mp-937760	dynamic	-7.3757	-7.3757	2.5946	4.494	7.1733	90.0	90.0	90.0
A7--alpha-As	dynamic	-7.3757	-7.3757	2.5946	2.5946	7.646	90.0	90.0	120.0
mp-632329	dynamic	-7.3757	-7.3757	4.494	2.5946	3.5552	90.0	94.4	90.0
mp-169	static	-7.3757	-7.3757	4.494	2.5946	3.7633	90.0	111.5	90.0
mp-997182	static	-7.3757	-7.3757	2.5946	2.5946	12.0458	90.0	90.0	120.0
mp-48	static	-7.3757	-7.3757	2.5946	2.5946	7.8031	90.0	90.0	120.0
mp-632329	static	-7.3757	-7.3757	4.494	2.5946	3.7377	90.0	94.2	90.0
mp-997182	dynamic	-7.3757	-7.3757	2.5946	2.5946	12.0463	90.0	90.0	120.0
oqmd-589491	dynamic	-7.3757	-7.3757	2.5946	2.5946	33.358	90.0	90.0	120.0
mp-48	dynamic	-7.3757	-7.3757	2.5946	2.5946	7.8033	90.0	90.0	120.0
mp-169	dynamic	-7.3757	-7.3757	4.494	2.5946	3.6344	90.0	113.6	90.0
oqmd-1215937	dynamic	-7.3757	-7.3757	2.5946	2.5946	7.3725	90.0	90.0	120.0
mp-1040425	static	-7.3757	-7.3757	2.5946	2.5946	19.9983	90.0	90.0	120.0
mp-1040425	dynamic	-7.3757	-7.3757	2.5946	2.5946	19.9992	90.0	90.0	120.0
mp-990448	static	-7.3757	-7.3757	2.5946	2.5946	8.5238	90.0	90.0	120.0
A7--alpha-As	dynamic	-7.3757	-7.3757	2.5946	2.5946	10.213	90.0	90.0	120.0
oqmd-1214690	dynamic	-7.3757	-7.3757	2.5946	4.494	6.6767	90.0	90.0	90.0
oqmd-590101	dynamic	-7.3757	-7.3757	2.5946	2.5946	6.7965	90.0	90.0	120.0
mp-569304	dynamic	-7.3757	-7.3757	2.5946	2.5946	33.1909	90.0	90.0	120.0
oqmd-683820	dynamic	-7.3757	-7.3757	2.5946	4.494	6.8162	90.0	90.0	90.0
mp-568806	dynamic	-7.3757	-7.3757	2.5946	2.5946	3.6597	90.0	90.0	120.0
oqmd-589492	dynamic	-7.3757	-7.3757	2.5946	2.5946	53.4949	90.0	90.0	120.0
oqmd-683819	dynamic	-7.3757	-7.3757	2.5946	4.494	6.666	90.0	90.0	90.0
mp-568286	dynamic	-7.3757	-7.3757	2.5946	4.494	7.0361	90.0	90.0	90.0
oqmd-610551	static	-7.3757	-7.3757	2.5946	2.5946	3.5052	90.0	90.0	120.0
A7--alpha-As	static	-7.3757	-7.3757	2.5944	2.5944	6.5314	90.0	90.0	120.0
oqmd-599490	dynamic	-7.3743	-7.3743	2.5182	2.5182	8.2245	90.0	90.0	120.0
mp-569567	dynamic	-7.3743	-7.3743	2.5182	2.5182	43.1784	90.0	90.0	120.0
oqmd-599489	dynamic	-7.3743	-7.3743	2.5182	2.5182	4.1122	90.0	90.0	120.0
A4--C--dc	dynamic	-7.3743	-7.3743	3.5613	3.5613	3.5613	90.0	90.0	90.0
oqmd-599491	dynamic	-7.3743	-7.3743	2.5182	2.5182	12.3367	90.0	90.0	120.0
oqmd-599492	dynamic	-7.3743	-7.3743	2.5182	2.5182	16.4489	90.0	90.0	120.0
oqmd-599493	dynamic	-7.3743	-7.3743	2.5182	2.5182	30.8417	90.0	90.0	120.0
oqmd-599494	dynamic	-7.3743	-7.3743	2.5182	2.5182	43.1779	90.0	90.0	120.0
oqmd-599489	box	-7.3742	-7.3742	2.5175	2.5175	4.1144	90.0	90.0	120.0
mp-47	box	-7.3742	-7.3742	2.5174	2.5174	4.1149	90.0	90.0	120.0
oqmd-599492	box	-7.3736	-7.3736	2.518	2.518	16.4523	90.0	90.0	120.0
mp-616440	box	-7.3735	-7.3735	2.5181	2.5181	16.4505	90.0	90.0	120.0
oqmd-599491	box	-7.3734	-7.3734	2.518	2.518	12.3387	90.0	90.0	120.0
mp-569567	box	-7.3733	-7.3733	2.5181	2.5181	43.1809	90.0	90.0	120.0
mp-611448	box	-7.3733	-7.3733	2.5181	2.5181	12.338	90.0	90.0	120.0
oqmd-599493	box	-7.3733	-7.3733	2.5181	2.5181	30.8436	90.0	90.0	120.0
mp-569517	box	-7.3732	-7.3732	2.518	2.518	30.846	90.0	90.0	120.0
oqmd-599494	static	-7.3731	-7.3731	2.5144	2.5144	43.3598	90.0	90.0	120.0
mp-611426	box	-7.3731	-7.3731	2.5179	2.5179	8.2265	90.0	90.0	120.0
oqmd-599490	box	-7.373	-7.373	2.5181	2.5181	8.2251	90.0	90.0	120.0
mp-1096869	dynamic	-7.3242	-7.3242	26.4502	14.1079	7.7188	90.0	90.1	90.0
mp-1096869	static	-7.2938	-7.2938	26.5944	15.3514	36.838	90.0	90.4	90.0
mp-1008374	box	-7.2101	-7.2101	2.4649	8.0911	2.5958	90.0	90.0	90.0
mp-1078845	dynamic	-7.199	-7.199	4.1692	8.905	2.552	90.0	90.0	90.0
mp-1078845	box	-7.1904	-7.1904	4.2044	8.8598	2.5524	90.0	90.0	90.0
oqmd-637443	dynamic	-7.183	-7.183	5.3131	5.3131	5.3131	90.0	90.0	90.0
mp-1188817	box	-7.1763	-7.1763	5.3066	5.3066	5.3066	90.0	90.0	90.0
oqmd-637443	box	-7.1757	-7.1757	5.307	5.307	5.307	90.0	90.0	90.0
oqmd-610557	static	-7.1639	-7.1639	4.9611	5.1378	4.5877	90.0	90.0	90.0
oqmd-677227	dynamic	-7.1613	-7.1613	14.0625	14.0625	14.0625	90.0	90.0	90.0
mp-1196583	dynamic	-7.1613	-7.1613	14.5587	14.5587	14.5587	90.0	90.0	90.0
oqmd-677227	static	-7.1613	-7.1613	14.8633	14.8633	14.8633	90.0	90.0	90.0
mp-1196583	static	-7.1613	-7.1613	15.0971	15.0971	15.0971	90.0	90.0	90.0
mp-667273	dynamic	-7.1605	-7.1605	14.5523	14.5523	14.5523	90.0	90.0	90.0
oqmd-603085	dynamic	-7.1605	-7.1605	13.8593	13.8593	13.8593	90.0	90.0	90.0
oqmd-603085	static	-7.1603	-7.1603	14.6687	14.6687	14.6687	90.0	90.0	90.0
mp-667273	static	-7.1593	-7.1593	15.1775	15.1775	15.1775	90.0	90.0	90.0
mp-1196583	box	-7.1551	-7.1551	15.103	15.103	15.103	90.0	90.0	90.0
oqmd-603085	box	-7.155	-7.155	14.6665	14.6665	14.6665	90.0	90.0	90.0
mp-667273	box	-7.154	-7.154	15.1665	15.1665	15.1665	90.0	90.0	90.0
mp-1147718	static	-7.1509	-7.1509	10.7795	15.5439	9.1716	90.0	90.0	90.0
mp-683919	box	-7.148	-7.148	10.6947	18.2855	18.9154	90.0	90.0	90.0
oqmd-677227	box	-7.1435	-7.1435	14.8655	14.8655	14.8655	90.0	90.0	90.0
oqmd-610557	box	-7.1421	-7.1421	4.9309	5.1891	4.5985	90.0	90.0	90.0
oqmd-610556	box	-7.141	-7.141	4.9281	5.1991	4.5978	90.0	90.0	90.0
mp-568410	box	-7.1392	-7.1392	4.9257	5.2056	4.5981	90.0	90.0	90.0
mp-630227	static	-7.1391	-7.1391	9.1655	9.1758	16.608	90.0	90.0	90.0
oqmd-595714	static	-7.1391	-7.1391	9.1654	9.1757	15.4997	90.0	90.0	90.0
oqmd-684627	static	-7.1391	-7.1391	9.1708	9.1708	16.1715	90.0	90.0	90.0
mp-680372	static	-7.1279	-7.1279	9.1983	9.1983	27.3618	90.0	90.0	120.0
oqmd-614417	static	-7.1266	-7.1266	9.2563	9.2563	25.9737	90.0	90.0	120.0
oqmd-689315	box	-7.1186	-7.1186	10.6474	18.2818	18.8939	90.0	90.0	90.0
mp-624889	static	-7.1175	-7.1175	4.6947	5.6476	6.1262	90.0	90.0	90.0
mp-624889	dynamic	-7.1175	-7.1175	4.6947	5.6476	5.4635	90.0	90.0	90.0
oqmd-610552	static	-7.1175	-7.1175	4.6947	5.6477	6.9855	90.0	90.0	90.0
mp-579909	static	-7.1175	-7.1175	4.6947	5.6477	7.4399	90.0	90.0	90.0
mp-568028	dynamic	-7.1172	-7.1172	8.2338	14.2193	9.5964	90.0	90.0	90.0
mp-1147718	box	-7.1148	-7.1148	10.7466	15.4411	9.6324	90.0	90.0	90.0
oqmd-595714	box	-7.0917	-7.0917	9.5146	9.545	15.2476	90.0	90.0	90.0
mp-630227	box	-7.0908	-7.0908	9.4983	9.5378	16.3727	90.0	90.0	90.0
oqmd-637353	dynamic	-7.0751	-7.0751	4.3724	4.3724	2.5918	90.0	90.0	90.0
oqmd-637353	box	-7.0727	-7.0727	4.3862	4.3862	2.5827	90.0	90.0	90.0
mp-1008395	box	-7.0724	-7.0724	4.3872	4.3872	2.5821	90.0	90.0	90.0
oqmd-637130	dynamic	-7.0696	-7.0696	9.078	2.5517	4.2296	90.0	90.0	90.0
mp-1080826	dynamic	-7.0631	-7.0631	9.1794	2.5505	4.2209	90.0	96.7	90.0
mp-1080826	static	-7.0631	-7.0631	9.1794	2.5505	4.2209	90.0	96.7	90.0
oqmd-614417	box	-7.0605	-7.0605	9.5512	9.5512	25.3485	90.0	90.0	120.0
oqmd-684627	box	-7.0596	-7.0596	9.5248	9.5248	15.9962	90.0	90.0	90.0
mp-680372	box	-7.0555	-7.0555	9.5643	9.5643	26.5387	90.0	90.0	120.0
oqmd-637130	box	-7.0521	-7.0521	9.1082	2.5385	4.2473	90.0	90.0	90.0
mp-1190171	box	-7.0518	-7.0518	9.1085	2.5383	4.2479	90.0	90.0	90.0
oqmd-637352	box	-7.0457	-7.0457	9.1761	2.5418	4.2368	90.0	96.1	90.0
mp-1080826	box	-7.045	-7.045	9.1742	2.5417	4.2379	90.0	96.1	90.0
mp-624889	box	-7.0409	-7.0409	5.0016	5.4134	5.9484	90.0	90.0	90.0
mp-579909	box	-7.0271	-7.0271	4.7884	5.8686	7.2035	90.0	90.0	90.0
oqmd-610552	box	-7.0257	-7.0257	4.8041	5.8564	6.7513	90.0	90.0	90.0
mp-568028	box	-6.942	-6.942	8.6805	14.7271	9.9965	90.0	90.0	90.0
mp-1205283	static	-6.9342	-6.9342	8.9705	13.6672	9.3853	90.0	90.0	90.0
mp-24	dynamic	-6.8719	-6.8719	4.4347	4.4347	4.4347	90.0	90.0	90.0
mp-24	box	-6.8455	-6.8455	4.4311	4.4311	4.4311	90.0	90.0	90.0
oqmd-684315	static	-6.8164	-6.8164	9.1693	16.4913	9.9652	90.0	90.0	90.0
mp-1245190	dynamic	-6.7958	-6.7958	9.3974	10.3257	10.7716	92.4	91.2	90.6
mp-1244964	dynamic	-6.7016	-6.7016	9.5163	10.5322	10.6433	88.8	89.2	86.5
mp-1245190	static	-6.6299	-6.6299	9.8377	10.5767	10.9542	89.5	87.7	87.5
mp-1244913	dynamic	-6.5935	-6.5935	9.9095	10.0024	10.2802	90.0	93.6	91.5
mp-1244964	static	-6.5485	-6.5485	10.0905	10.1915	11.053	90.9	97.5	90.8
mp-1244913	static	-6.4162	-6.4162	10.1397	10.3461	10.8536	87.9	86.1	82.4
mp-1205283	box	-6.4013	-6.4013	10.8032	13.7354	9.4668	90.0	90.0	90.0
mp-570002	static	-6.3629	-6.3629	5.1356	5.1356	5.1356	90.0	90.0	90.0
mp-570002	box	-6.3215	-6.3215	5.0963	5.0963	5.0963	90.0	90.0	90.0
oqmd-684315	box	-6.2388	-6.2388	10.7298	15.9877	9.557	90.0	90.0	90.0
oqmd-1215224	box	-6.2197	-6.2197	1.6895	2.6087	3.736	90.0	101.9	90.0
oqmd-1215224	static	-6.2197	-6.2197	1.6895	2.6087	3.7353	90.0	101.9	90.0
oqmd-599494	box	-6.1943	-6.1943	2.4857	2.4857	57.2838	90.0	90.0	120.0
mp-1196857	static	-6.1451	-6.1451	13.3023	17.6588	5.4083	90.0	90.0	90.0
mp-1182684	dynamic	-5.9054	-5.9054	9.6814	10.952	15.5538	90.0	90.0	90.0
mp-1056957	static	-5.865	-5.865	2.3697	2.3697	6.5533	90.0	90.0	90.0
A6--In--bct	static	-5.865	-5.865	1.6756	1.6756	6.5525	90.0	90.0	90.0
oqmd-1216026	static	-5.865	-5.865	2.3697	2.3697	9.1654	90.0	93.2	90.0
A6--In--bct	static	-5.865	-5.865	1.6756	1.6756	6.3803	90.0	90.0	90.0
mp-1197903	static	-5.8497	-5.8497	8.3141	12.1069	20.4257	93.0	99.2	108.7
mp-1245190	box	-5.6641	-5.6641	11.2493	11.5444	11.5865	93.8	90.4	91.3
mp-1182684	static	-5.6072	-5.6072	11.8966	12.4262	26.7797	90.0	90.0	90.0
mp-1244964	box	-5.4311	-5.4311	11.2065	11.8278	12.1899	90.2	93.6	96.6
oqmd-1214868	static	-5.4192	-5.4192	7.2552	7.2552	7.2552	90.0	90.0	90.0
mp-1192619	static	-5.2349	-5.2349	9.3571	9.3571	9.3571	90.0	90.0	90.0
mp-1095534	static	-4.9634	-4.9634	11.1523	11.1523	2.5112	90.0	90.0	90.0
mp-1205417	static	-4.4738	-4.4738	14.1655	14.1655	7.9455	90.0	90.0	90.0
mp-1192619	box	-4.2146	-4.2146	10.8581	10.8581	10.8581	90.0	90.0	90.0
oqmd-1214779	box	-4.1183	-4.1183	10.4284	10.4284	10.4284	90.0	90.0	90.0
mp-1205417	box	-3.9093	-3.9093	14.4093	14.4093	8.4046	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-3.7979	-3.7979	1.7331	1.7331	1.7331	90.0	90.0	90.0
oqmd-1215848	static	-3.7716	-3.7716	3.4043	3.4043	1.7368	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-3.6992	-3.6992	2.3676	2.3676	4.3583	90.0	90.0	120.0
A15--beta-W	static	-2.9564	-2.9564	3.6417	3.6417	3.6417	90.0	90.0	90.0
A2--W--bcc	box	-2.2468	-2.2468	2.308	2.308	2.308	90.0	90.0	90.0
A3--Mg--hcp	box	-1.5108	-1.5108	2.0544	2.0544	3.3548	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-1.5108	-1.5108	2.0544	2.0544	6.7096	90.0	90.0	120.0
A1--Cu--fcc	static	-1.5108	-1.5108	2.9053	2.9053	2.9053	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-1019097	box	-6.1982	-6.1982	3.1378	3.1378	7.2279	90.0	90.0	90.0
mp-1102811	dynamic	-5.7855	-5.7855	4.6362	4.6362	4.6362	90.0	90.0	90.0
mp-1102811	box	-5.5174	-5.5174	4.702	4.702	4.702	90.0	90.0	90.0
C1--CaF2--fluorite	static	-4.4595	-4.4595	5.0881	5.0881	5.0881	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	static	-3.6494	-3.6494	4.0947	4.0947	4.0947	90.0	90.0	90.0
L1_2--AuCu3	box	-3.5627	-3.5627	3.2299	3.2299	3.2299	90.0	90.0	90.0
D0_3--BiF3	static	-3.3447	-3.3447	5.0881	5.0881	5.0881	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-1219306	dynamic	-5.2269	-5.2269	8.7656	8.7656	7.9227	90.0	90.0	120.0
mp-1219306	static	-5.2266	-5.2266	8.7428	8.7428	7.9947	90.0	90.0	120.0
mp-1219306	box	-5.1237	-5.1237	8.803	8.803	9.0062	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-1179504	dynamic	-5.1871	-5.1871	5.3662	11.5594	11.8654	71.6	85.5	86.4
mp-1179504	static	-5.1828	-5.1828	5.2346	11.952	12.1056	71.2	87.9	86.2
mp-1202928	dynamic	-5.1759	-5.1759	5.0413	11.8956	12.1629	116.1	99.5	90.7
mp-1202928	static	-5.1726	-5.1726	5.0042	11.869	12.2861	64.8	79.0	89.4

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1199063	dynamic	-6.3376	-6.3376	3.0847	3.0847	211.5648	90.0	90.0	120.0
mp-1200168	dynamic	-6.3376	-6.3376	3.0847	3.0847	219.1207	90.0	90.0	120.0
mp-1200848	dynamic	-6.3376	-6.3376	3.0847	3.0847	188.8972	90.0	90.0	120.0
mp-571298	dynamic	-6.3376	-6.3376	3.0847	3.0847	98.2265	90.0	90.0	120.0
mp-1204356	dynamic	-6.3376	-6.3376	3.0847	3.0847	143.5618	90.0	90.0	120.0
mp-571286	dynamic	-6.3376	-6.3376	3.0847	3.0847	90.6706	90.0	90.0	120.0
mp-1200692	dynamic	-6.3376	-6.3376	3.0847	3.0847	128.4501	90.0	90.0	120.0
mp-624397	dynamic	-6.3376	-6.3376	3.0847	3.0847	83.1148	90.0	90.0	120.0
mp-570690	dynamic	-6.3376	-6.3376	3.0847	3.0847	68.003	90.0	90.0	120.0
mp-570641	dynamic	-6.3376	-6.3376	3.0847	3.0847	60.4471	90.0	90.0	120.0
mp-582034	dynamic	-6.3376	-6.3376	3.0847	3.0847	52.8912	90.0	90.0	120.0
mp-570791	dynamic	-6.3376	-6.3376	3.0847	3.0847	47.8539	90.0	90.0	120.0
mp-568735	dynamic	-6.3376	-6.3376	3.0847	3.0847	45.3353	90.0	90.0	120.0
mp-567551	dynamic	-6.3376	-6.3376	3.0847	3.0847	40.2981	90.0	90.0	120.0
mp-11714	dynamic	-6.3376	-6.3376	3.0847	3.0847	10.0745	90.0	90.0	120.0
mp-568619	dynamic	-6.3376	-6.3376	3.0847	3.0847	12.5931	90.0	90.0	120.0
mp-7140	dynamic	-6.3376	-6.3376	3.0847	3.0847	5.0373	90.0	90.0	120.0
mp-11713	dynamic	-6.3376	-6.3376	3.0847	3.0847	37.7794	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	dynamic	-6.3376	-6.3376	4.3624	4.3624	4.3624	90.0	90.0	90.0
mp-568696	dynamic	-6.3376	-6.3376	3.0847	3.0847	35.2608	90.0	90.0	120.0
mp-7631	dynamic	-6.3376	-6.3376	3.0847	3.0847	15.1118	90.0	90.0	120.0
mp-567505	dynamic	-6.3376	-6.3376	3.0847	3.0847	20.149	90.0	90.0	120.0
mp-568656	dynamic	-6.3376	-6.3376	3.0847	3.0847	25.1863	90.0	90.0	120.0
mp-568619	box	-6.3375	-6.3375	3.0858	3.0858	12.5838	90.0	90.0	120.0
mp-567505	box	-6.3375	-6.3375	3.0854	3.0854	20.1403	90.0	90.0	120.0
mp-582034	box	-6.3375	-6.3375	3.0854	3.0854	52.8653	90.0	90.0	120.0
mp-9947	box	-6.3375	-6.3375	3.0855	3.0855	52.8638	90.0	90.0	120.0
mp-568696	box	-6.3375	-6.3375	3.0855	3.0855	35.2427	90.0	90.0	120.0
mp-1204356	box	-6.3375	-6.3375	3.0855	3.0855	143.4826	90.0	90.0	120.0
mp-7631	box	-6.3375	-6.3375	3.0856	3.0856	15.1029	90.0	90.0	120.0
mp-571286	box	-6.3375	-6.3375	3.0856	3.0856	90.6186	90.0	90.0	120.0
mp-1200692	box	-6.3375	-6.3375	3.0856	3.0856	128.3714	90.0	90.0	120.0
mp-570985	box	-6.3375	-6.3375	3.0857	3.0857	67.9599	90.0	90.0	120.0
mp-567551	box	-6.3375	-6.3375	3.0856	3.0856	40.273	90.0	90.0	120.0
mp-7140	box	-6.3375	-6.3375	3.0869	3.0869	5.0302	90.0	90.0	120.0
mp-568656	box	-6.3375	-6.3375	3.0857	3.0857	25.169	90.0	90.0	120.0
mp-11713	box	-6.3375	-6.3375	3.0858	3.0858	37.7525	90.0	90.0	120.0
mp-571298	box	-6.3375	-6.3375	3.0857	3.0857	98.1591	90.0	90.0	120.0
mp-570791	box	-6.3375	-6.3375	3.0858	3.0858	47.8197	90.0	90.0	120.0
mp-568735	box	-6.3375	-6.3375	3.0859	3.0859	45.3008	90.0	90.0	120.0
mp-11714	box	-6.3375	-6.3375	3.086	3.086	10.066	90.0	90.0	120.0
mp-1197730	box	-6.3375	-6.3375	3.0859	3.0859	128.3475	90.0	90.0	120.0
mp-570804	box	-6.3374	-6.3374	3.0869	3.0869	98.0869	90.0	90.0	120.0
mp-570641	box	-6.3374	-6.3374	3.0872	3.0872	60.3511	90.0	90.0	120.0
mp-1200168	box	-6.3374	-6.3374	3.0875	3.0875	218.729	90.0	90.0	120.0
mp-624397	box	-6.3373	-6.3373	3.0876	3.0876	82.9583	90.0	90.0	120.0
mp-570690	box	-6.3373	-6.3373	3.0878	3.0878	67.8676	90.0	90.0	120.0
mp-1199063	box	-6.3372	-6.3372	3.0876	3.0876	211.1744	90.0	90.0	120.0
mp-1200848	box	-6.3371	-6.3371	3.0877	3.0877	188.535	90.0	90.0	120.0
B1--NaCl--rock-salt	static	-5.099	-5.099	4.4265	4.4265	4.4265	90.0	90.0	90.0
L1_0--AuCu	static	-3.8494	-3.8494	2.5209	2.5209	3.056	90.0	90.0	90.0
B2--CsCl	box	-3.5829	-3.5829	2.7295	2.7295	2.7295	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	-3.8487	-3.8487	5.4237	5.4237	5.4237	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	dynamic	-2.9569	-2.9569	4.586	4.586	4.586	90.0	90.0	90.0
D0_3--BiF3	static	-2.8447	-2.8447	5.6782	5.6782	5.6782	90.0	90.0	90.0
L1_2--AuCu3	box	-2.7682	-2.7682	3.882	3.882	3.882	90.0	90.0	90.0
A15--Cr3Si	static	-1.7208	-1.7208	5.1054	5.1054	5.1054	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	-4.6472	-4.6472	5.4255	5.4255	5.4255	90.0	90.0	90.0
oqmd-5764	dynamic	-4.6472	-4.6472	3.8364	3.8364	6.2648	90.0	90.0	120.0
oqmd-5764	box	-4.6471	-4.6471	3.8327	3.8327	6.2767	90.0	90.0	120.0
oqmd-22507	box	-4.6471	-4.6471	3.8389	6.6314	6.2734	90.0	90.0	90.0
mp-165	box	-4.6471	-4.6471	3.8324	3.8324	6.2777	90.0	90.0	120.0
oqmd-717362	dynamic	-4.6138	-4.6138	14.6481	14.6481	14.6481	90.0	90.0	90.0
oqmd-717362	box	-4.6124	-4.6124	14.6451	14.6451	14.6451	90.0	90.0	90.0
mp-1203790	dynamic	-4.6116	-4.6116	10.3378	10.3378	16.9809	90.0	90.0	120.0
mp-1203790	box	-4.6098	-4.6098	10.3392	10.3392	16.9644	90.0	90.0	120.0
oqmd-717360	dynamic	-4.6068	-4.6068	10.1676	10.1676	10.1676	90.0	90.0	90.0
oqmd-717360	box	-4.6061	-4.6061	10.1685	10.1685	10.1685	90.0	90.0	90.0
mp-971662	box	-4.6059	-4.6059	10.1685	10.1685	10.1685	90.0	90.0	90.0
mp-1196961	dynamic	-4.5945	-4.5945	10.1816	10.1816	10.2134	90.0	90.0	120.0
mp-1196961	box	-4.5915	-4.5915	10.1394	10.1394	10.2945	90.0	90.0	120.0
mp-1204627	dynamic	-4.5727	-4.5727	16.6101	12.8652	10.0349	90.0	90.0	90.0
mp-1204627	static	-4.5727	-4.5727	16.6088	12.866	10.0352	90.0	90.0	90.0
mp-1204627	box	-4.5675	-4.5675	16.7836	12.8238	9.9736	90.0	90.0	90.0
oqmd-22408	dynamic	-4.5435	-4.5435	13.8764	3.8724	6.4157	90.0	96.3	90.0
mp-999200	dynamic	-4.543	-4.543	6.6413	6.6413	3.9356	90.0	90.0	90.0
mp-1199894	dynamic	-4.5423	-4.5423	25.5763	14.9488	10.0607	90.0	93.2	90.0
mp-1199894	static	-4.5423	-4.5423	25.5749	14.9499	10.0606	90.0	93.2	90.0
A6--In--bct	dynamic	-4.5401	-4.5401	2.4768	2.4768	4.4763	90.0	90.0	90.0
mp-1200830	dynamic	-4.5394	-4.5394	12.4867	12.4867	12.4867	90.0	90.0	90.0
mp-1200830	static	-4.5393	-4.5393	12.4918	12.4918	12.4918	90.0	90.0	90.0
mp-999200	box	-4.5389	-4.5389	6.7107	6.7107	3.8804	90.0	90.0	90.0
oqmd-22407	box	-4.5383	-4.5383	6.7156	6.7156	3.8768	90.0	90.0	90.0
mp-1079297	box	-4.5372	-4.5372	13.878	3.8453	6.4641	90.0	96.2	90.0
oqmd-22408	box	-4.5368	-4.5368	13.886	3.8457	6.4627	90.0	96.2	90.0
mp-1201492	dynamic	-4.5287	-4.5287	17.6526	17.6526	17.6526	90.0	90.0	90.0
mp-1200830	box	-4.5278	-4.5278	12.5329	12.5329	12.5329	90.0	90.0	90.0
mp-1199894	box	-4.5263	-4.5263	25.5571	15.2304	9.9547	90.0	94.2	90.0
mp-1202745	dynamic	-4.525	-4.525	10.0836	10.0836	15.8356	90.0	90.0	120.0
mp-1202745	static	-4.525	-4.525	10.0834	10.0834	15.8361	90.0	90.0	120.0
mp-1202745	box	-4.5221	-4.5221	10.0205	10.0205	16.0577	90.0	90.0	120.0
mp-1204046	dynamic	-4.5157	-4.5157	10.0216	10.0216	24.7374	90.0	90.0	90.0
mp-1204046	static	-4.5157	-4.5157	10.0217	10.0217	24.7382	90.0	90.0	90.0
mp-1201492	box	-4.5156	-4.5156	17.6804	17.6804	17.6804	90.0	90.0	90.0
oqmd-1215104	dynamic	-4.5154	-4.5154	4.4249	9.6447	2.8335	90.0	90.0	90.0
mp-1095269	dynamic	-4.5139	-4.5139	3.8559	11.0404	12.6508	90.0	90.0	90.0
oqmd-7479	dynamic	-4.5139	-4.5139	4.385	4.8777	2.8324	90.0	90.0	90.0
mp-971661	dynamic	-4.5119	-4.5119	10.1823	10.1823	10.1823	90.0	90.0	90.0
mp-1095269	box	-4.5104	-4.5104	3.8367	11.0577	12.7036	90.0	90.0	90.0
mp-971661	box	-4.5011	-4.5011	10.1839	10.1839	10.1839	90.0	90.0	90.0
mp-109	dynamic	-4.4849	-4.4849	4.8287	5.5011	8.962	90.0	90.0	90.0
oqmd-3484	dynamic	-4.4795	-4.4795	6.6977	6.6977	6.6977	90.0	90.0	90.0
mp-168	box	-4.4795	-4.4795	6.6978	6.6978	6.6978	90.0	90.0	90.0
oqmd-3484	box	-4.4795	-4.4795	6.698	6.698	6.698	90.0	90.0	90.0
mp-1204046	box	-4.4703	-4.4703	10.1817	10.1817	24.4045	90.0	90.0	90.0
mp-571520	dynamic	-4.4602	-4.4602	9.8506	9.8506	5.2474	90.0	90.0	120.0
oqmd-18985	static	-4.4602	-4.4602	9.8507	9.8507	5.2475	90.0	90.0	120.0
mp-1079649	static	-4.4505	-4.4505	8.6256	5.4825	4.9597	90.0	90.0	90.0
oqmd-1214748	dynamic	-4.4473	-4.4473	4.8649	7.3688	3.6657	90.0	90.0	90.0
oqmd-717361	dynamic	-4.4457	-4.4457	7.6468	7.6468	7.6468	90.0	90.0	90.0
oqmd-1214748	box	-4.4399	-4.4399	4.6998	7.5024	3.8044	90.0	90.0	90.0
mp-1244990	dynamic	-4.4366	-4.4366	11.9355	12.2608	12.7751	102.2	102.0	97.8
A7--alpha-As	dynamic	-4.4338	-4.4338	3.8133	3.8133	7.6462	90.0	90.0	120.0
A7--alpha-As	static	-4.4338	-4.4338	3.8133	3.8133	7.6461	90.0	90.0	120.0
oqmd-18985	box	-4.433	-4.433	9.6478	9.6478	5.6068	90.0	90.0	120.0
mp-571520	box	-4.4329	-4.4329	9.6578	9.6578	5.6263	90.0	90.0	120.0
mp-1244933	dynamic	-4.4282	-4.4282	12.3461	12.4139	12.5989	78.9	74.4	76.5
mp-1244990	static	-4.4281	-4.4281	12.0059	12.2209	12.7912	102.1	102.8	97.1
mp-1245041	dynamic	-4.4237	-4.4237	12.8171	12.8588	13.0868	73.1	71.9	76.1
mp-1244971	dynamic	-4.4231	-4.4231	11.6675	12.8914	13.5284	98.3	97.4	99.6
mp-676011	static	-4.4218	-4.4218	4.642	5.5458	6.9281	88.9	72.7	66.8
mp-1244971	static	-4.4204	-4.4204	11.6936	12.8739	13.5267	98.5	97.2	99.6
mp-1245242	dynamic	-4.4187	-4.4187	12.4322	12.62	12.8717	78.8	81.0	82.6
A7--alpha-As	box	-4.4186	-4.4186	3.7184	3.7184	8.3588	90.0	90.0	120.0
A5--beta-Sn	static	-4.4185	-4.4185	4.6934	4.6934	2.8135	90.0	90.0	90.0
mp-676011	dynamic	-4.4171	-4.4171	4.6494	5.5559	7.245	77.7	75.0	67.1
mp-1245242	static	-4.4155	-4.4155	12.3579	12.681	12.8317	79.0	81.5	82.8
mp-1245041	static	-4.4151	-4.4151	12.7489	12.8822	13.1141	73.2	72.4	76.1
mp-1244933	static	-4.4122	-4.4122	12.3643	12.437	12.535	79.4	76.6	74.3
mp-1120447	dynamic	-4.4069	-4.4069	5.017	5.2492	6.8125	71.5	70.7	68.6
mp-1120447	static	-4.4026	-4.4026	5.0551	5.2573	6.8874	70.9	70.7	71.6
oqmd-10215	dynamic	-4.3964	-4.3964	14.8372	14.8372	14.8372	90.0	90.0	90.0
mp-1072544	static	-4.3904	-4.3904	6.8531	6.8531	6.8531	90.0	90.0	90.0
mp-1245242	box	-4.3622	-4.3622	12.5282	12.5936	12.7489	79.8	81.7	82.3
mp-1244971	box	-4.3603	-4.3603	11.7616	12.8383	13.4796	98.0	97.4	99.7
oqmd-717361	box	-4.3591	-4.3591	7.7395	7.7395	7.7395	90.0	90.0	90.0
mp-1120447	box	-4.3541	-4.3541	5.0336	5.6721	6.7322	71.7	70.5	84.2
mp-1245041	box	-4.3471	-4.3471	12.8682	12.9061	13.0247	73.5	72.3	75.9
mp-644693	dynamic	-4.3431	-4.3431	3.9623	5.8068	8.7239	72.7	87.8	71.7
mp-1244933	box	-4.3411	-4.3411	12.3442	12.4624	12.5618	78.7	73.5	77.3
mp-1244990	box	-4.3231	-4.3231	12.2088	12.3565	12.5975	101.1	103.9	98.0
mp-644693	static	-4.3214	-4.3214	4.0027	5.5586	9.1123	79.3	83.5	73.2
mp-109	box	-4.3135	-4.3135	4.8576	5.9418	8.8375	90.0	90.0	90.0
mp-676011	box	-4.3011	-4.3011	4.7638	5.599	7.124	92.9	107.7	113.2
oqmd-1214837	dynamic	-4.29	-4.29	9.9426	9.9426	9.9426	90.0	90.0	90.0
oqmd-1214837	static	-4.2881	-4.2881	9.9744	9.9744	9.9744	90.0	90.0	90.0
mp-1120747	static	-4.2795	-4.2795	5.0148	5.0148	4.8534	90.0	90.0	120.0
mp-644693	box	-4.2516	-4.2516	4.0259	5.638	9.177	105.8	90.7	110.3
Ah--alpha-Po--sc	dynamic	-4.1031	-4.1031	2.4935	2.4935	2.4935	90.0	90.0	90.0
oqmd-10215	box	-4.087	-4.087	14.6146	14.6146	14.6146	90.0	90.0	90.0
oqmd-1214926	dynamic	-4.0727	-4.0727	6.7517	6.7517	6.7517	90.0	90.0	90.0
mp-16220	box	-4.0617	-4.0617	14.5756	14.5756	14.5756	90.0	90.0	90.0
oqmd-1214926	box	-4.0459	-4.0459	6.7608	6.7608	6.7608	90.0	90.0	90.0
oqmd-1215995	dynamic	-4.0293	-4.0293	4.02	4.02	7.4613	90.0	90.0	120.0
oqmd-7479	box	-4.0136	-4.0136	4.7163	4.8675	2.6239	90.0	90.0	90.0
A5--beta-Sn	box	-4.0131	-4.0131	4.8001	4.8001	2.6242	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-3.9198	-3.9198	2.7855	2.7855	4.5488	90.0	90.0	120.0
oqmd-1216087	dynamic	-3.9198	-3.9198	2.7855	2.7855	20.4694	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-3.9198	-3.9198	2.7855	2.7855	9.0975	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-3.9198	-3.9198	3.9393	3.9393	3.9393	90.0	90.0	90.0
A6--In--bct	box	-3.9175	-3.9175	2.7542	2.7542	4.0231	90.0	90.0	90.0
A15--beta-W	static	-3.8576	-3.8576	4.964	4.964	4.964	90.0	90.0	90.0
A2--W--bcc	static	-3.6912	-3.6912	3.1696	3.1696	3.1696	90.0	90.0	90.0
A6--In--bct	box	-3.6912	-3.6912	3.2852	3.2852	2.9249	90.0	90.0	90.0
mp-1001113	box	-3.2782	-3.2782	2.89	9.3445	4.2681	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.0	0.0	5.2515	5.2515	5.2515	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0	0.0	3.4484	3.4484	6.8245	90.0	90.0	120.0
A2--W--bcc	dynamic	0.0	0.0	3.5299	3.5299	3.5299	90.0	90.0	90.0
mp-1094057	dynamic	0.0	0.0	3.8145	3.8145	25.6608	90.0	90.0	120.0
A6--In--bct	dynamic	0.0	0.0	3.7188	3.7188	3.1063	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:

6228050387.876	6174902674.910	6292546350.561	-16831437.641	-16425117.621	-52411344.038
6121699167.880	6073845409.701	6218332287.865	-100398247.683	22006332.785	53193785.438
6506302690.422	6353146662.831	6358756078.688	81637683.523	-913747.808	-5253350.268
6262567339.516	6127655002.389	6327016067.437	139377736.839	-69626628.816	-53493139.405
6425692895.054	6322044159.562	6332333285.425	-9923706.969	11573824.422	-11706603.728
6266514878.110	6306088187.010	6441664854.189	-33841963.986	44328103.504	1436634.261

8208.548	11543.406	11543.406	0.000	-0.000	-0.000
11543.406	8208.548	11543.406	0.000	-0.000	-0.000
11543.406	11543.406	8208.548	0.000	-0.000	-0.000
-6429270229.541	-6416555586.474	-6499938664.886	1905559.093	-80883258.672	-21326607.640
-6386052806.766	-6214752621.505	-6274827432.596	5614683.691	106653205.128	-150657745.536
-6241098823.271	-6307741792.714	-6297911368.486	-33860464.729	115819820.382	42297767.987

628986160.227	627224369.868	634960779.302	12052442.480	-3533245.225	235973.393
627805954.608	621082214.399	621140035.240	-6249967.166	5823621.512	-1456386.756
625546579.204	646615847.625	629482949.550	-8549308.793	-7367593.266	1795409.368
640970039.323	645894646.180	640374138.905	1020935.773	-2412174.304	7447859.161
627932529.061	646112777.896	632672508.677	-321573.486	-375023.209	5749940.483
623318153.184	638780855.505	628397299.302	-6122800.189	-5006779.068	7757319.312

-640600053.974	-655873037.257	-642276705.142	-2185360.478	3921946.716	-64971.390
-645689656.156	-642546542.893	-626003290.280	-4536441.784	-4747592.561	200236.651
-622110998.699	-641073904.101	-647563420.016	-3646294.967	-1130475.942	-14071742.219
-646656671.000	-644663262.361	-647398130.610	-297394.262	-6137449.254	1093632.905
-652484518.523	-653884982.665	-676915246.240	-2421952.828	-1235317.803	2544940.825
-612506016.622	-628851337.246	-615190476.963	498288.340	-5986855.439	-109872.026

8208.559	11543.398	11543.398	-0.000	0.000	-0.000
11543.398	8208.559	11543.398	-0.000	0.000	-0.000
11543.398	11543.398	8208.559	-0.000	0.000	-0.000
63892175.910	63243159.536	64452429.127	1341013.750	-941922.549	255510.329
64217044.403	64288448.336	63368248.520	-847204.137	-237494.307	-1008379.523
64818759.314	65063685.295	64624814.521	-378986.642	120939.332	111016.549

8208.538	11543.413	11543.413	-0.000	-0.000	0.000
11543.413	8208.538	11543.413	0.000	-0.000	0.000
-62717043.151	-65234520.313	-64340297.463	474463.617	602289.120	1902541.542
-66232029.065	-66529373.487	-66363417.421	-285480.958	95349.895	-640091.751
-63039248.971	-64160159.932	-62885836.472	-730231.190	-810263.551	598487.619
-63401442.558	-63331601.590	-62980022.748	240469.649	165944.040	920565.406

5831322803.966	8325687983.688	8180467205.259	-45838043.023	-15951870.088	93439785.567
8212589442.254	5765317049.839	8231062536.119	83921496.677	-95185940.308	-18247939.988
8361431183.434	8242159784.292	5787112573.895	5826879.638	32360963.216	5598713.665
5458811885.387	5742370734.396	5567362002.327	-302185142.481	59893230.189	50485954.419
5851959939.478	5626836487.775	5928026270.143	68200859.475	-297391584.880	83097436.995
5782556829.287	5709718580.078	5352923494.367	96926565.146	18365877.994	-239249247.229

-6461338482.034	-5827881147.793	-5834677577.033	-107666309.579	-99163093.494	73565949.451
-5763190819.550	-6239688717.357	-5862602980.060	-6966188.253	-7641474.100	19980178.054
-5911765222.441	-5842327098.934	-6435218041.814	12607787.097	-17033523.740	-75287386.286
-5614531412.544	-6021360822.984	-6026138292.067	-431667955.073	38478035.060	-52348035.162
-5911823107.584	-5414714819.015	-5948842174.426	-108556104.207	-462068681.347	29990734.681
-6010030666.994	-6095761228.611	-5549725397.192	-68728865.172	-206927692.183	-463990137.114

585826618.568	800323804.538	820684783.062	-503571.741	-12371551.392	3471118.184
798271735.144	574491353.479	794963169.597	-10926709.405	-5348381.387	-1372373.704
777773580.347	792850621.000	564479514.464	547699.953	2011204.918	-2877983.314
540158248.287	610582637.206	588958476.981	-38741055.600	7572962.665	-2572552.501
598868520.856	560461598.828	599858993.284	9818249.187	-41409594.106	7119857.930
620532919.104	593149865.171	544610204.332	10885502.682	975525.085	-29059981.067

-687330506.101	-613670167.494	-620378435.585	-3780469.537	13235711.006	-4117162.776
-622369187.790	-704216975.816	-616265332.995	-2416419.761	-5242111.835	4546133.191
-622589377.037	-611192121.273	-690464877.845	4600642.678	-6451043.010	-8824848.497
-552298630.822	-595637131.591	-597091043.724	-41731818.809	-8021163.498	-20983081.586
-574804875.562	-551985033.007	-596988142.246	-14057463.599	-38594735.245	-27759.956
-583245524.022	-566138040.418	-547905317.243	-6770187.930	-16654386.445	-36241440.655

56184989.036	78367176.124	75485932.748	-155987.554	573110.316	-458918.125
77075409.931	57072906.153	77312758.095	848931.020	182009.020	372933.273
76421620.627	77279103.601	56285703.706	549211.459	360247.472	-597250.530
56339161.640	58832979.654	57459032.108	-3792145.614	744752.536	796500.444
55953843.171	55489258.996	58721102.374	-309141.547	-3353921.833	1164730.998
62052784.587	58671552.331	56483686.404	1525116.977	-224073.759	-2819692.350

-70831960.620	-65967940.231	-64670909.608	-66360.198	68822.655	-424144.161
-63497795.413	-71684491.982	-65164458.497	130751.883	-412879.503	-1245328.799
-66332099.444	-63596625.206	-70906928.522	-422298.884	-601030.201	-694466.272
-54867175.867	-59093822.684	-59103242.299	-3659856.282	-490011.090	-858041.701
-57885549.035	-55046885.457	-58198344.326	-563117.382	-4093169.616	-741353.858
-58759491.549	-57306749.849	-55200373.458	-1059553.758	-1161847.012	-3819389.224

3671.589	3671.684	3671.684	-0.000	-0.000	-0.000
3671.684	3671.589	3671.684	-0.000	-0.000	-0.000
3671.684	3671.684	3671.589	-0.000	-0.000	-0.000
-0.000	0.000	-0.000	-2367.752	0.000	-0.000
0.000	-0.000	-0.000	-0.000	-2367.752	0.000
0.000	-0.000	-0.000	-0.000	-0.000	-2367.752

3671.589	3671.684	3671.684	0.000	0.000	-0.000
3671.684	3671.589	3671.684	0.000	0.000	-0.000
3671.684	3671.684	3671.589	0.000	0.000	0.000
0.000	-0.000	0.000	-2367.752	0.000	-0.000
-0.000	0.000	0.000	0.000	-2367.752	-0.000
-0.000	0.000	0.000	0.000	0.000	-2367.752

3671.587	3671.682	3671.682	-0.000	-0.000	-0.000
3671.682	3671.587	3671.682	-0.000	-0.000	-0.000
3671.682	3671.682	3671.587	-0.000	-0.000	-0.000
0.000	0.001	0.000	-2367.752	0.000	-0.000
0.001	0.000	0.000	-0.000	-2367.752	-0.000
0.001	0.000	0.000	-0.000	-0.000	-2367.752

3671.591	3671.685	3671.685	0.000	0.000	0.000
3671.685	3671.591	3671.685	0.000	0.000	-0.000
3671.685	3671.685	3671.591	0.000	0.000	-0.000
-0.000	-0.001	-0.000	-2367.752	0.000	0.000
-0.001	-0.000	-0.000	-0.000	-2367.752	-0.000
-0.001	-0.000	-0.000	-0.000	-0.000	-2367.752

3671.567	3671.669	3671.669	0.000	0.000	0.000
3671.669	3671.567	3671.669	0.000	0.000	0.000
3671.669	3671.669	3671.567	0.000	0.000	0.000
0.002	0.007	0.002	-2367.752	-0.000	0.000
0.007	0.002	0.002	-0.000	-2367.752	0.000
0.007	0.002	0.002	-0.000	-0.000	-2367.752

3671.612	3671.699	3671.699	0.000	-0.000	-0.000
3671.699	3671.612	3671.699	0.000	0.000	-0.000
3671.699	3671.699	3671.612	-0.000	-0.000	-0.000
-0.002	-0.007	-0.002	-2367.752	-0.000	-0.000
-0.007	-0.002	-0.002	-0.000	-2367.752	-0.000
-0.007	-0.002	-0.002	0.000	0.000	-2367.752

5691146301.469	6613811096.862	5598585349.833	-34082738.056	-26753540.464	-130318584.620
4240561112.900	3746510279.056	-78801157.583	4116369.604	13669945.181	-34831357.003
12651.212	12651.208	5992.599	0.000	0.000	0.003
0.000	0.000	0.000	-2221.446	0.000	0.000
0.000	0.000	0.000	0.000	-2221.446	-0.000
0.000	0.000	0.000	0.000	0.000	-2775.403

6546.680	12097.486	12651.210	-0.000	-0.000	0.000
-5796667399.137	-6434681529.571	-5682296696.781	-41310053.407	28790200.655	75782797.270
12651.208	12651.212	5992.598	-0.000	-0.000	-0.003
-0.000	-0.000	-0.000	-2221.446	-0.000	0.000
-0.000	-0.000	-0.000	0.000	-2221.446	-0.000
-0.000	-0.000	-0.000	-0.000	-0.000	-2775.403

592542525.329	672135471.552	573535300.653	1283151.605	1106812.228	-3441270.191
391791512.827	331053893.715	-131006607.754	-3025137.991	-1579994.600	-3771228.020
12651.210	12651.209	5992.604	0.000	0.000	0.000
0.000	0.001	0.001	-2221.446	0.000	-0.000
0.001	0.000	0.001	0.000	-2221.446	-0.000
401751586.304	435859462.897	89184977.653	2078332.164	3236250.253	17702644.750

-400637816.128	-341965989.423	102954316.266	-1679869.498	991582.082	6074631.735
-576917228.840	-671993440.528	-568921824.985	-6461453.278	-949649.334	1058964.039
12651.211	12651.211	5992.593	-0.000	-0.000	-0.000
-0.000	-0.001	-0.001	-2221.446	0.000	0.000
-0.001	-0.000	-0.001	-0.000	-2221.446	-0.000
-371326882.501	-366152028.003	-89120641.453	-546659.365	-622263.227	21042636.445

56729196.438	66407270.799	54848482.276	-14472.180	570810.150	-1827317.587
36291351.939	32237191.325	-17596917.066	83578.334	5012.364	-7200.295
12651.203	12651.203	5992.650	0.000	0.000	0.000
-0.024	0.039	0.011	-2221.446	0.000	0.000
0.010	0.005	0.011	0.000	-2221.446	-0.000
35601460.031	34719139.461	-5451854.241	-129279.823	395023.399	1228572.721

-36214187.258	-31150070.219	20722360.130	-226653.037	26997.348	-131124.848
-56613769.295	-64211788.062	-55861730.038	-715835.276	59881.599	1150595.218
12651.217	12651.217	5992.547	-0.000	-0.000	-0.000
0.024	-0.039	-0.011	-2221.446	-0.000	-0.000
-0.010	-0.005	-0.011	-0.000	-2221.446	0.000
-34290213.042	-30031665.695	5491295.743	-271463.299	79452.921	1612510.122

5491275664.830	5998865798.294	5361199415.356	-62206426.130	-24425473.506	-12696185.717
2437137168.243	2385658395.184	-8309391980.476	83369081.876	-32212595.927	63037122.297
6425673762.203	7016248066.250	7035562630.023	278075643.589	50399526.010	32975697.059
6452721413.832	7112010113.809	6980116040.190	225370937.540	-70456975.869	-6858134.678
0.000	0.000	0.000	0.000	-2221.556	-0.000
2445677635.509	2071999981.308	-8644662940.358	-20440656.560	88313854.304	-64389629.816

-2478879988.130	-2376911401.814	8226489290.974	-69757562.682	39587261.815	-74260489.615
-5473298739.746	-5972382753.928	-5228732563.544	99599846.991	3104348.105	-353946.935
-6213552652.448	-6973821671.418	-6888279034.864	-280933883.811	42479515.728	-27357103.890
-6297855478.318	-6916281989.437	-7034178197.977	-262289279.453	10148721.972	-38718050.595
-0.000	-0.000	-0.000	-0.000	-2221.556	-0.000
-2398057069.516	-1574312169.585	9152986432.027	15992361.438	124597400.430	-68637233.613

532395147.846	588974487.109	542866247.597	-15128452.928	-9355151.330	-7090453.760
148956965.679	180239144.528	-934359272.535	2728032.046	1908704.153	-6166670.338
12651.198	12651.198	5992.287	-0.000	-0.000	0.000
625638090.675	701122684.229	688226115.230	27963357.100	71035.860	1959847.074
625499280.740	705527712.686	690996379.226	33768074.239	389477.454	-1658990.551
222396817.748	140007102.657	-1006492349.651	1561674.933	4826109.834	-1587608.512

-154990756.928	-178390412.674	930228623.587	-3886181.143	5064258.998	7841955.729
-545234089.866	-590269691.219	-552901046.802	4649767.094	5057566.996	7644707.417
12651.199	12651.199	5992.277	0.000	0.000	-0.000
-636280876.576	-698616083.345	-692523291.051	-26257815.179	4809853.082	-1815186.727
-620175291.188	-693922883.946	-682876636.761	-25865707.365	802052.090	-1403756.014
-219647502.351	-133005262.351	985762599.065	-6781596.389	5488293.339	-5881185.577

54892947.812	58003408.287	54955589.752	-1575710.079	894011.987	-266568.020
12407316.509	14761920.016	-91199467.584	-317607.345	-347235.118	-205122.965
12651.191	12651.191	5992.333	-0.000	-0.000	0.000
0.005	0.010	0.011	-2221.556	0.000	0.000
0.010	0.005	0.011	0.000	-2221.556	0.000
23314646.510	11855175.199	-97690085.578	162642.119	440113.476	755371.966

-12627592.757	-14762905.514	90830591.444	349406.326	277388.350	46031.343
-53390551.720	-57554408.146	-55298247.835	980662.542	387533.726	-101223.271
12651.206	12651.206	5992.230	0.000	0.000	-0.000
-0.005	-0.010	-0.011	-2221.556	-0.000	-0.000
-0.010	-0.005	-0.011	-0.000	-2221.556	-0.000
-18693978.366	-10952112.944	100962380.913	-47675.745	226083.656	177395.013

1098.842	110.581	110.581	-0.000	-0.000	-0.000
110.581	1098.842	110.581	-0.000	-0.000	-0.000
110.581	110.581	1098.842	-0.000	-0.000	-0.000
-0.000	0.000	0.000	494.565	0.000	0.000
0.000	-0.000	0.000	0.000	494.565	0.000
0.000	0.000	-0.000	0.000	0.000	494.565

1098.842	110.581	110.581	0.000	-0.000	-0.000
110.581	1098.842	110.581	-0.000	0.000	-0.000
110.581	110.581	1098.842	-0.000	-0.000	0.000
0.000	-0.000	-0.000	494.565	-0.000	-0.000
-0.000	0.000	-0.000	-0.000	494.565	-0.000
-0.000	-0.000	0.000	-0.000	-0.000	494.565

1098.842	110.581	110.581	0.000	-0.000	-0.000
110.581	1098.842	110.581	-0.000	0.000	-0.000
110.581	110.581	1098.842	-0.000	-0.000	0.000
-0.000	0.000	0.000	494.565	0.000	0.000
0.000	-0.000	0.000	0.000	494.565	0.000
0.000	0.000	-0.000	0.000	0.000	494.565

1098.841	110.581	110.581	0.000	0.000	0.000
110.581	1098.841	110.581	0.000	0.000	0.000
110.581	110.581	1098.841	0.000	0.000	0.000
0.000	-0.000	-0.000	494.565	-0.000	-0.000
-0.000	0.000	-0.000	-0.000	494.565	-0.000
-0.000	-0.000	0.000	-0.000	-0.000	494.565

1098.844	110.581	110.581	-0.000	-0.000	-0.000
110.581	1098.844	110.581	-0.000	-0.000	-0.000
110.581	110.581	1098.844	-0.000	-0.000	-0.000
-0.000	0.000	0.001	494.565	0.000	0.000
0.000	-0.000	0.001	0.000	494.565	0.000
0.000	0.001	-0.000	0.000	0.000	494.565

1098.839	110.580	110.580	-0.000	-0.000	-0.000
110.580	1098.839	110.580	-0.000	-0.000	-0.000
110.580	110.580	1098.839	-0.000	-0.000	-0.000
0.000	-0.000	-0.001	494.565	-0.000	-0.000
-0.000	0.000	-0.001	-0.000	494.565	-0.000
-0.000	-0.001	0.000	-0.000	-0.000	494.565

1828.199	329.465	-0.000
329.465	1828.199	0.000
-0.000	-0.000	0.000
-0.000	-0.000	0.000
-0.000	-0.000	0.000
-0.000	-0.000	6.099

1828.199	329.465	-0.000	-0.000	-0.000	-0.000
329.465	1828.199	-0.000	-0.000	-0.000	0.000
0.000	0.000	-0.000	-0.000	-0.000	-0.000
0.000	0.000	-0.000	-0.000	-0.000	0.000
0.000	0.000	-0.000	-0.000	-0.000	-0.000
0.000	0.000	-0.000	-0.000	-0.000	6.099

1828.198	329.465	0.000
329.465	1828.198	-0.000
-0.000	-0.000	0.000
-0.000	-0.000	-0.000
-0.000	-0.000	0.000
-0.000	-0.000	6.099

1828.199	329.465	-0.000	-0.000	-0.000	-0.000
329.465	1828.199	-0.000	-0.000	-0.000	0.000
0.000	0.000	-0.000	-0.000	-0.000	-0.000
0.000	0.000	-0.000	-0.000	-0.000	0.000
0.000	0.000	-0.000	-0.000	-0.000	-0.000
0.000	0.000	-0.000	-0.000	-0.000	6.099

1828.198	329.466	0.000
329.466	1828.198	0.000
-0.000	-0.000	0.000
-0.000	-0.000	-0.000
-0.000	-0.000	0.000
-0.000	-0.001	6.099

Phonon and Quasi-Harmonic Approximation Predictions

Phonon band structures and crystal properties estimated from quasi-harmonic approximation (QHA) calculations are displayed for select crystals. The calculations were performed using phonopy and LAMMPS. For the phonon calculations, 3x3 supercells of the potential-specific relaxed crystals were used. The QHA calculations were based on 11 strain states ranging from -0.05 to 0.05.

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

Notes and Disclaimers:

The thermodynamic properties estimated from QHA are based on the assumption that only volumetric changes affect the phonon behaviors as the temperature changes. This tends to give good predictions at lower temperatures but ignores anharmonic effects such as phonon coupling and vacancy formation that can be important at higher temperatures.
Note that direct molecular dynamics (MD) simulations using the same potentials will disagree with the thermodynamics properties listed here for the lowest temperatures. The MD results are purely classical in nature and therefore lack a zero-point energy, whereas the phonon calculations inherently provide a zero-point energy.
The structures explored here are taken from the dynamically relaxed structures above. Despite the rigorous relaxation method used, some of these structures prove to be unstable once internal deformations are added. The phonon results may reflect this and give bad band gap predictions for these unstable crystals.
All QHA calculations performed here use the same set of strains which might not be ideal for all crystals. Be sure to check the bulk modulus and Helmholtz vs. volume plots to verify if the QHA strained states are reasonable for each crystal of interest.
QHA results may not be available for all crystal structures that have phonon results. Missing QHA results indicates an issue either with the strained states or with the QHA calculation itself.
NIST disclaimer

Version Information:

2023-03-14. Phonon and QHA plots added

Band Structures, Density of States, and QHA Verification Plots

Composition:

Prototype:

a₀:

plot:

Thermodynamic Predictions

Composition:

Plot:

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2012--Jiang-C--Si-C--LAMMPS--ipr1/phonon.C.G.png

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:

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Surface	γ_fs (mJ/m²)
(331)	-12377.85
(210)	-8797.06
(310)	-8758.93
(320)	-8666.14
(311)	-8585.55
(321)	-8564.55
(211)	-8266.55
(110)	-8178.68
(221)	-7900.47
(100)	-7866.49
(322)	-7764.08
(332)	-7565.18
(111)	-6794.41

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:

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a₀:

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Point Defect	E_f (eV)	p₁₁ (eV)	p₂₂ (eV)	p₃₃ (eV)	p₁₂ (eV)	p₁₃ (eV)	p₂₃ (eV)
tetragonal interstitial	1.611	17.351	17.351	17.351	0.000	0.000	0.000
vacancy	2.981	6.049	6.049	6.049	0.000	0.000	0.000
1nn divacancy	4.478	9.257	9.257	9.257	0.463	0.463	0.463
100 dumbbell	8.238	-0.279	-0.279	8.581	0.000	-0.000	-0.000

Dislocation Monopole Structures

Plots of the atomic structure of dislocation cores are shown here. The dislocations were constructed using dislocation monopole configurations in which a straight dislocation is created in the center of the system using anisotropic elasticity and the elastic constants computed above. A cylindrical region centered around the dislocation is allowed to relax while the remaining atoms are held fixed. The relaxation consists of 1 million NVT steps at 10 K followed by an energy/force minimization. The final plots show the atomic configuration near the center of the monopole system, and display differential displacement arrows and Nye tensor color maps that are both taken with respect to the Burgers vector direction.

These plots show a wide range of final structures, some corresponding to expected dislocation structures and others not. While the characterizations are dislocation-type dependent, some general classification guidelines are listed here.

Planar dislocations exist on a single slip plane, which results in a grouping of large differential displacement arrows between two atomic rows. All edge dislocations and some screw dislocations may be planar dislocations.
Non-planar dislocations are screw dislocations that are positioned at the intersection of more than one slip plane. This results in the differential displacement arrows circling the position of the dislocation core. These core structures often have rotational symmetry due to the intersecting planes.
The plotted atomic positions are also useful for characterizing the final configuration. For screw dislocations, the atomic projections should match projections in the bulk crystal if the crystal has not transformed. For edge dislocations, the projections should be the bulk projections with the extra half-plane of atoms directly above the dislocation core.
Images in which the atomic positions look correct but no large differential displacement arrows are observed are likely the result of the dislocation gliding out of view during relaxation.
Phase transformations are identified by large differential displacement arrows spread out in both plot directions, often across the whole image. Additionally, the atomic position projections will likely not correspond to what is expected.
Twins typically appear as a long line of large differential displacement arrows along a single plane. Note that twins can nucleate phase transformations so the distinction between the two is not always clear.

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

Links are provided above the images allowing for users to download the final defect configuration and a corresponding defect-free configuration if they wish to further analyze the structures or use them for subsequent simulations.

Notes and Disclaimers:

While the general dislocation monopole method is universal to all dislocations, these calculations rely on dislocation-type specific atomic configuration sizes and differential displacement/Nye tensor settings. For the system size, the specific super cell multipliers vary based on the crystal and crystal vector orientations, but the sizes are always selected to minimize the length along the dislocation line and attempt to make the two other box dimensions similar. For the structure analysis tools, both are sensitive to the cutoff distance used to identify neighbors, and both have some method-specific parameters. Where known, the settings used here correspond to the most common ones used in literature.
For bcc dislocations, the differential displacement vectors shown here are "wrapped" in that if their magnitudes exceed b/2 then a value of b is added/subtracted to wrap the vector back around. This convention reveals the dislocation's structure and location without showing the slip history.
NIST disclaimer

Version Information:

2025-08-07. Plots first added.

Composition:

Type:

Nye tensor + differential displacement plot

Reference system: base.dump
Dislocation system: disl.dump

MD Solid Property Predictions

Plots of lattice and elastic constants are shown as a function of temperature. The 0K points were taken from the Crystal Structure Predictions and the Elastic Constants Predictions sections above for the unique crystal structures relaxed with the "dynamic" method. Starting from the 0 K relaxed crystal unit cells, supercell systems are created by replicating all three dimensions by the same multiplier to achieve at least 4000 atoms. The systems are then relaxed at 50 K and zero pressure using 1 million NPT steps. Lattice constants are estimated by averaging the measured box dimensions. Temperatures are iteratively increased by 50 K, with each subsequent relaxation calculation starting from the final atomic configuration at the previous temperature and relaxing for another 1 million steps.

The elastic constants are calculated using the deformation–fluctuation hybrid method. Starting from the final atomic configurations of the dynamic relaxations, the system is allowed to evolve at constant volume with a Langevin thermostat. The Born matrix is computed during this run by evaluating how the atomic forces would vary due to applied linear strain fields. The elastic constants can then be estimated using the averaged Born matrix values and the averaged stresses on the system.

The calculation methods used are available as the iprPy relax_dynamic and elastic_constants_dynamic calculation methods.

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:

The maximum temperature shown for a crystal either corresponds to the maximum value that has been computed so far, or the maximum value that the structure is believed to have remained untransformed. The unstable/transformation temperature identification is mostly automated and can miss transitions not associated with large discontinuities in property values with changing temperature.
For succinctness, the elastic constants displayed here are averaged according to the 0 K structure's crystal symmetry family. If the structures deviate from the expected symmetry at higher temperatures, the values may not be valid. Raw results are available for verification if requested.
NIST disclaimer

Version Information:

2025-08-07. Plots added.

Composition:

Prototype:

a₀:

Download data

Click on plot to load interactive version

2012--Jiang-C--Si-C--LAMMPS--ipr1/mdsolid.C.A3'--alpha-La--double-hcp.f9b19a8d.a

Click on plot to load interactive version

2012--Jiang-C--Si-C--LAMMPS--ipr1//mdsolid.C.A3'--alpha-La--double-hcp.f9b19a8d.Cij

MD Thermodynamic Predictions

Plots of internal energy, Gibbs free energy, entropy, heat capacity and volume are shown here as a function of temperature for various crystal structures and liquid phases. The included crystal structures correspond to those in the Solid Structures vs. Temperature section, and the liquid phases to those in the Liquid Properties section. Internal energy and volume are taken from the associated structure relaxations mentioned in those previous sections. Constant pressure heat capacity is estimated using 3-point numerical derivatives of enthalpy versus temperature. Note that since all simulations done here are at 0 pressure, internal energy and enthalpy are equivalent.

The Gibbs energies of the phases are estimated using thermodynamic integration between the interatomic potential in question and a simpler model with known Gibbs free energy values. For solids, the reference model is an Einstein solid, while for liquids it is the Uhlenbeck-Ford potential. Besides a short run at the start of the solid calculations to estimate Einstein model spring constants, the two calculations proceed similarly. Starting with the final relaxation configurations, the systems are stabilized for 25,000 steps. Then, over the next 50,000 steps the potential is swapped out for the reference potential. The system is then stabilized for another 25,000 steps with the reference model before a reverse swap of 50,000 steps is performed. The simulation ends with one final 25,000 step stabilization period. From the simulation, the irreversible work of transformation is estimated and used to compute the absolute Gibbs free energy of the target phase and potential relative to the reference potential. Entropy is estimated as the difference in enthalpy and Gibbs free energy and divided by temperature.

The calculation methods used are available as the iprPy relax_dynamic, relax_liquid_redo, free_energy, and free_energy_liquid calculation methods.

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:

Good free energy estimates require that the initial and final phases before and after the thermodynamic integration remain the same. This is not an issue with the liquid calculations as the Uhlenbeck-Ford model always predicts a liquid, but may be an issue for the solid phase estimates. This is likely to be an issue for non-compact phases which the Einstein model is poor at representing.
NIST disclaimer

Version Information:

2025-08-07. Plots added.

Composition:

Property:

Download data

Click on plot to load interactive version

2012--Jiang-C--Si-C--LAMMPS--ipr1/mdthermo.C.U

1828.200	329.465	-0.000	-0.000	-0.000	-0.000
329.465	1828.200	-0.000	-0.000	-0.000	0.000
0.000	0.000	-0.000	-0.000	-0.000	-0.000
0.000	0.000	-0.000	-0.000	-0.000	-0.000
0.000	0.000	-0.000	-0.000	-0.000	-0.000
0.000	0.001	-0.000	-0.000	-0.000	6.099

1788.914	322.386	-0.000
322.386	1788.914	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	5.968

1788.913	322.386	-0.000
322.386	1788.913	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	5.968

1788.912	322.386	0.000
322.386	1788.912	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	0.000
-0.000	-0.001	5.968

1788.915	322.385	-0.000	-0.000	-0.000	0.000
322.385	1788.915	-0.000	-0.000	-0.000	0.000
0.000	0.000	-0.000	-0.000	-0.000	0.000
0.000	0.000	-0.000	-0.000	-0.000	0.000
0.000	0.000	-0.000	-0.000	-0.000	0.000
0.000	0.001	-0.000	-0.000	-0.000	5.968

961.002	-60.717	-0.000	-0.000	0.000
-70.161	970.446	0.000	0.000	0.000
0.000	-0.000	-0.000	-0.000	0.000
0.000	-0.000	-0.000	-0.000	0.000
0.000	-0.000	-0.000	-0.000	0.000
-0.000	0.000	-0.000	-0.000	510.859

970.449	-70.163	-0.000	-0.000	0.000
-60.717	961.003	-0.000	-0.000	0.000
0.000	-0.000	-0.000	-0.000	0.000
0.000	-0.000	-0.000	-0.000	0.000
0.000	-0.000	-0.000	0.000	-0.000
-0.001	0.001	0.000	0.000	510.859

960.999	-60.716	0.000	0.000	0.000	-0.000
-70.161	970.444	0.000	0.000	-0.000	0.000
-0.000	0.000	-0.000	0.000	0.000	-0.000
-0.000	0.000	-0.000	0.000	0.000	-0.000
-0.000	0.000	-0.000	0.000	0.000	-0.000
0.001	-0.001	-0.000	-0.000	0.000	510.859

2445.440	0.000	0.000	0.000	0.000	0.000
0.000	2445.440	0.000	0.000	0.000	0.000
0.000	0.000	2445.440	0.000	0.000	0.000
0.000	0.000	-0.000	101.182	0.000	0.000
0.000	0.000	-0.000	0.000	101.182	0.000
0.000	-0.000	0.000	0.000	0.000	101.182

2445.439	0.000	0.000	-0.000	-0.000	-0.000
0.000	2445.439	0.000	-0.000	-0.000	-0.000
0.000	0.000	2445.439	-0.000	-0.000	-0.000
-0.000	-0.000	0.001	101.182	-0.000	-0.000
-0.000	-0.000	0.001	-0.000	101.182	-0.000
-0.000	0.001	-0.000	-0.000	-0.000	101.182

489.356	43.693	41.854	0.000	0.000	0.000
64.960	1036.062	128.962	0.000	0.000	-0.000
46.268	126.354	1160.880	0.000	0.000	-0.000
2.037	-0.534	-1.439	558.931	0.000	-0.000
1.584	-0.113	-1.378	0.000	227.764	-0.000
4.112	-1.030	-2.945	-0.000	0.000	-33.795

482.344	50.942	42.173	-0.000	-0.000	0.000
64.960	1036.062	128.962	0.000	-0.000	-0.000
39.948	129.590	1163.992	0.000	0.000	-0.000
-2.037	0.534	1.439	558.931	-0.000	0.000
-1.584	0.113	1.378	-0.000	227.764	0.000
-4.112	1.030	2.945	-0.000	-0.000	-33.795

513.476	49.267	14.630	-0.000	0.000	-0.000
59.983	1024.539	143.464	0.000	0.000	0.000
44.863	126.752	1161.847	0.000	0.000	-0.000
0.206	-0.054	-0.145	558.896	-0.000	-0.000
0.158	-0.011	-0.138	-0.000	227.764	0.000
0.206	-0.569	0.295	0.000	0.000	-34.159

487.708	43.698	43.384	-0.000	-0.000	-0.000
66.036	1023.187	138.988	-0.000	-0.000	0.000
44.550	126.841	1162.062	0.000	0.000	-0.000
-0.206	0.054	0.145	558.896	0.000	0.000
-0.158	0.011	0.138	0.000	227.764	-0.000
-0.206	0.569	-0.295	-0.000	-0.000	-34.159

483.921	50.495	41.088	0.000	0.000	-0.000
66.208	1023.141	138.869	0.000	-0.000	0.000
44.722	126.792	1161.946	0.000	0.000	0.000
0.021	-0.005	-0.015	558.896	-0.000	-0.000
0.016	-0.001	-0.014	-0.000	227.764	-0.000
0.020	-0.059	0.029	0.000	-0.000	-34.182

487.828	43.694	43.275	0.000	0.000	0.000
66.173	1023.145	138.895	0.000	0.000	-0.000
44.690	126.801	1161.964	-0.000	-0.000	0.000
-0.021	0.005	0.015	558.896	-0.000	0.000
-0.016	0.001	0.014	0.000	227.764	0.000
-0.020	0.059	-0.029	-0.000	-0.000	-34.182

704.661	259.373	221.320	0.000	0.000	-0.000
259.373	704.661	221.320	0.000	0.000	-0.000
139.235	139.235	1012.187	0.000	0.000	-0.000
-0.000	-0.000	0.000	307.202	0.000	-0.000
-0.000	-0.000	0.000	0.000	307.202	-0.000
-0.001	-0.001	0.000	0.000	0.000	52.289

957.435	184.868	143.814	-0.000	-0.000	-0.000
184.868	957.435	143.814	-0.000	-0.000	-0.000
194.123	194.123	964.460	0.000	0.000	0.000
0.000	0.000	-0.000	307.202	-0.000	0.000
0.000	0.000	-0.000	-0.000	307.202	0.000
0.001	0.001	-0.000	-0.000	-0.000	52.289

683.310	332.748	198.702	0.000	0.000	-0.000
332.748	683.310	198.702	0.000	0.000	-0.000
194.123	194.123	964.460	0.000	0.000	-0.000
-0.000	0.000	-0.000	307.202	0.000	-0.000
0.000	-0.000	-0.000	0.000	307.202	-0.000
-0.000	-0.000	0.000	0.000	0.000	52.289

704.631	259.383	221.329	-0.000	-0.000	0.000
259.383	704.631	221.329	-0.000	-0.000	0.000
139.235	139.235	1012.187	-0.000	-0.000	0.000
0.000	-0.000	0.000	307.202	-0.000	0.000
-0.000	0.000	0.000	-0.000	307.202	0.000
0.000	0.000	-0.000	-0.000	-0.000	52.289

683.306	332.750	198.704	0.000	0.000	-0.000
332.750	683.306	198.704	0.000	-0.000	-0.000
194.116	194.116	964.468	0.000	0.000	0.000
0.000	0.000	-0.000	332.722	0.000	-0.000
0.000	0.000	-0.000	0.000	332.722	-0.000
-0.000	-0.000	-0.000	0.000	0.000	52.289

683.319	332.739	198.702	-0.000	-0.000	0.000
332.739	683.319	198.702	-0.000	-0.000	0.000
139.236	139.236	1012.185	-0.000	0.000	0.000
-0.000	-0.000	0.000	332.722	-0.000	0.000
-0.000	-0.000	0.000	-0.000	332.722	0.000
0.000	0.000	0.000	-0.000	-0.000	52.289

421.296	102.577	102.577	-0.000	-0.000	-0.000
102.577	421.296	102.577	-0.000	-0.000	-0.000
102.577	102.577	421.296	-0.000	-0.000	-0.000
0.000	-0.000	0.000	292.247	-0.000	-0.000
-0.000	0.000	0.000	-0.000	292.247	-0.000
-0.000	0.000	0.000	-0.000	-0.000	292.247

450.181	88.135	88.135	0.000	-0.000	-0.000
88.135	450.181	88.135	-0.000	0.000	-0.000
88.135	88.135	450.181	-0.000	-0.000	0.000
0.000	-0.000	0.000	293.568	0.000	-0.000
-0.000	0.000	0.000	0.000	293.568	-0.000
-0.000	0.000	0.000	0.000	-0.000	293.568

421.297	102.577	102.577	-0.000	-0.000	-0.000
102.577	421.297	102.577	-0.000	-0.000	-0.000
102.577	102.577	421.297	-0.000	-0.000	-0.000
0.000	-0.000	0.000	292.247	-0.000	-0.000
-0.000	0.000	0.000	-0.000	292.247	-0.000
-0.000	0.000	0.000	-0.000	-0.000	292.247

421.295	102.577	102.577	0.000	0.000	0.000
102.577	421.295	102.577	0.000	0.000	0.000
102.577	102.577	421.295	0.000	0.000	0.000
-0.000	0.000	-0.000	292.247	0.000	0.000
0.000	-0.000	-0.000	0.000	292.247	0.000
0.000	-0.000	-0.000	0.000	0.000	292.247

1058.514	1046.613	-0.000
1046.613	1058.514	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	731.120

1058.513	1046.614	0.000
1046.614	1058.513	0.000
-0.000	-0.000	-0.000
-0.000	-0.000	-0.000
-0.000	-0.000	-0.000
-0.002	-0.000	731.120

1058.515	1046.612	-0.000	-0.000	-0.000	-0.000
1046.612	1058.515	-0.000	-0.000	-0.000	-0.000
0.000	0.000	-0.000	-0.000	-0.000	0.000
0.000	0.000	-0.000	-0.000	-0.000	0.000
0.000	0.000	-0.000	-0.000	-0.000	0.000
0.002	0.000	-0.000	-0.000	-0.000	731.120

1067.810	134.283	70.989	-0.000	0.000	-0.000
134.283	1065.146	166.739	-0.000	0.000	-0.000
70.989	166.739	1062.022	-0.000	0.000	0.000
0.000	0.000	0.000	384.391	0.000	0.000
-0.807	-0.722	0.850	-0.000	435.299	0.000
0.000	0.000	-0.000	-0.000	0.000	315.178