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.

2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C

Citation: H.-K. Kim, W.-S. Jung, and B.-J. Lee (2009), "Modified embedded-atom method interatomic potentials for the Fe-Ti-C and Fe-Ti-N ternary systems", Acta Materialia 57(11), 3140-3147. DOI: 10.1016/j.actamat.2009.03.019.

Abstract: Modified embedded-atom method (MEAM) interatomic potentials for the Fe-Ti-C and Fe-Ti-N ternary systems have been developed based on the previously developed MEAM potentials for sub-unary and binary systems. An attempt was made to find a way to determine ternary potential parameters using the corresponding binary parameters. The calculated coherent interface properties, interfacial energy, work of separation and misfit strain energy between body-centered cubic Fe and NaCl-type TiC or TiN were reasonable when compared with relevant first-principles calculations under the same condition. The applicability of the present potentials for atomistic simulations to investigate nucleation kinetics of TiC or TiN precipitates and their effects on mechanical properties in steels is also demonstrated.

Related Models:
2005--Lee-B-J-Lee-J-W--C

2006--Lee-B-J--Fe-C

2008--Kim-Y-M-Lee-B-J--Ti-C

2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C

2010--Kim-H-K-Jung-W-S-Lee-B-J--Nb-C

2020--Jeong-G-U-Lee-B-J--Pd-C

2020--Jeong-G-U-Lee-B-J--Pt-C
2006--Lee-B-J--Fe-C

2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C
2008--Kim-Y-M-Lee-B-J--Ti-C
2001--Lee-B-J-Baskes-M-I-Kim-H-Cho-Y-K--Fe

2001--Lee-B-J-Shim-J-H-Park-H-M--Fe-Cr

2005--Lee-B-J-Wirth-B-D-Shim-J-H-et-al--Fe-Cu

2006--Kim-J-Koo-Y-Lee-B-J--Fe-Pt

2006--Lee-B-J--Fe-C

2006--Lee-B-J-Lee-T-H-Kim-S-J--Fe-N

2007--Lee-B-J-Jang-J-W--Fe-H

2008--Sa-I-Lee-B--Fe-Nb

2008--Sa-I-Lee-B--Fe-Ti

2009--Kim-Y-M-Shin-Y-H-Lee-B-J--Fe-Mn

2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C

2010--Lee-E-Lee-B-J--Fe-Al

2012--Ko-W-S-Kim-N-J-Lee-B-J--Fe-P

2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Co-Fe

2017--Wu-C-Lee-B-J-Su-X--Ni-Cr-Fe

2017--Wu-C-Lee-B-J-Su-X--Ni-Fe

2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn

2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Fe
2008--Sa-I-Lee-B--Fe-Ti
2006--Kim-Y-M-Lee-B-J-Baskes-M-I--Ti

2008--Kim-Y-M-Lee-B-J--Ti-C

2008--Kim-Y-M-Lee-B-J--Ti-N

2008--Sa-I-Lee-B--Fe-Ti

2016--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Al-Ti

2016--Lee-E-Lee-K-R-Baskes-M-I-Lee-B-J--Ti-O

2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Ti

2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti

2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Ti

2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Ti

2020--Oh-S-H-Seol-D-Lee-B-J--Co-Ti

2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Hf-Nb-Ta-Ti-Zr

2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ti
LAMMPS pair_style meam (2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2)

See Computed Properties
Notes: This file was submitted by Sebastián ECHEVERRI RESTREPO (SKF Engineering & Research Centre) on 31 August 2015 and approved for distribution by Byeong-Joo Lee (POSTECH). This version is compatible with LAMMPS. Implementation information can be found in FeTiC_Implementation.pdf.
File(s):
FeTiC.meam
FeTiClibrary.meam
FeTiC_Implementation.pdf
OpenKIM (MO_145522277939)

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
KIM page MEAM_2NN_Fe_to_Ga__MO_145522277939_001

Implementation Information

This page displays computed properties for the 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 implementation of the 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C 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

2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2/diatom

Click on plot to load interactive version

2009--Kim-H-K--Fe-Ti-C--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

2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2/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)
A7--alpha-As	dynamic	-7.4036	-7.4036	2.4546	2.4546	11.0545	90.0	90.0	120.0
mp-568806	dynamic	-7.3959	-7.3959	2.4556	2.4556	3.6684	90.0	90.0	120.0
oqmd-610551	box	-7.3958	-7.3958	2.4553	2.4553	3.6684	90.0	90.0	120.0
A7--alpha-As	box	-7.3902	-7.3902	2.4554	2.4554	10.9361	90.0	90.0	120.0
oqmd-1214690	dynamic	-7.3887	-7.3887	2.4574	4.2469	7.3637	90.0	90.0	90.0
oqmd-683820	box	-7.3887	-7.3887	2.4568	4.248	7.3653	90.0	90.0	90.0
oqmd-683819	box	-7.3887	-7.3887	2.4567	4.248	7.3655	90.0	90.0	90.0
oqmd-1214690	box	-7.3886	-7.3886	2.4563	4.2487	7.3664	90.0	90.0	90.0
mp-937760	box	-7.3886	-7.3886	2.4572	4.2472	7.3696	90.0	90.0	90.0
mp-48	static	-7.3882	-7.3882	2.4554	2.4554	7.269	90.0	90.0	120.0
oqmd-590101	box	-7.3882	-7.3882	2.4554	2.4554	7.269	90.0	90.0	120.0
mp-568286	box	-7.3881	-7.3881	2.456	4.2492	7.3852	90.0	90.0	90.0
oqmd-1215937	box	-7.388	-7.388	2.4554	2.4554	7.2691	90.0	90.0	120.0
mp-568363	box	-7.3852	-7.3852	2.4565	4.2482	7.5068	90.0	90.0	90.0
mp-569416	dynamic	-7.3781	-7.3781	2.454	2.454	57.2026	90.0	90.0	120.0
oqmd-589492	dynamic	-7.3781	-7.3781	2.454	2.454	54.4389	90.0	90.0	120.0
oqmd-589492	static	-7.3781	-7.3781	2.454	2.454	57.8366	90.0	90.0	120.0
mp-569416	static	-7.3781	-7.3781	2.454	2.454	57.7642	90.0	90.0	120.0
mp-569416	box	-7.375	-7.375	2.4545	2.4545	57.5676	90.0	90.0	120.0
oqmd-589492	box	-7.375	-7.375	2.4545	2.4545	57.7433	90.0	90.0	120.0
mp-606949	box	-7.3706	-7.3706	2.4542	2.4542	30.9086	90.0	90.0	120.0
oqmd-589493	box	-7.3706	-7.3706	2.4541	2.4541	31.3601	90.0	90.0	120.0
A4--C--dc	dynamic	-7.37	-7.37	3.5565	3.5565	3.5565	90.0	90.0	90.0
mp-569304	dynamic	-7.3682	-7.3682	2.453	2.453	34.4928	90.0	90.0	120.0
oqmd-589491	static	-7.3682	-7.3682	2.453	2.453	36.3779	90.0	90.0	120.0
oqmd-589491	dynamic	-7.3682	-7.3682	2.453	2.453	33.5909	90.0	90.0	120.0
mp-569304	static	-7.3682	-7.3682	2.453	2.453	35.5363	90.0	90.0	120.0
oqmd-589491	box	-7.3627	-7.3627	2.4535	2.4535	35.9984	90.0	90.0	120.0
mp-569304	box	-7.3618	-7.3618	2.4536	2.4536	35.08	90.0	90.0	120.0
oqmd-599492	dynamic	-7.3595	-7.3595	2.5147	2.5147	16.4546	90.0	90.0	120.0
mp-569567	dynamic	-7.3582	-7.3582	2.5146	2.5146	43.2048	90.0	90.0	120.0
mp-611448	dynamic	-7.3563	-7.3563	2.5145	2.5145	12.3486	90.0	90.0	120.0
oqmd-599493	dynamic	-7.3543	-7.3543	2.5143	2.5143	30.8852	90.0	90.0	120.0
oqmd-599492	box	-7.3517	-7.3517	2.5044	2.5044	16.6112	90.0	90.0	120.0
mp-616440	box	-7.3514	-7.3514	2.5042	2.5042	16.6142	90.0	90.0	120.0
mp-611426	dynamic	-7.3513	-7.3513	2.5141	2.5141	8.2416	90.0	90.0	120.0
oqmd-599494	static	-7.3495	-7.3495	2.5035	2.5035	43.6478	90.0	90.0	120.0
mp-569567	box	-7.3492	-7.3492	2.5032	2.5032	43.6638	90.0	90.0	120.0
oqmd-599491	box	-7.3463	-7.3463	2.5018	2.5018	12.4935	90.0	90.0	120.0
oqmd-599489	dynamic	-7.3444	-7.3444	2.5135	2.5135	4.1264	90.0	90.0	120.0
mp-569517	box	-7.3426	-7.3426	2.5001	2.5001	31.2918	90.0	90.0	120.0
oqmd-599493	box	-7.3418	-7.3418	2.4998	2.4998	31.3055	90.0	90.0	120.0
mp-611426	box	-7.3375	-7.3375	2.498	2.498	8.3647	90.0	90.0	120.0
mp-1018088	static	-7.3341	-7.3341	4.0031	4.0031	4.0031	90.0	90.0	90.0
mp-997182	dynamic	-7.3335	-7.3335	2.4513	2.4513	12.0458	90.0	90.0	120.0
mp-990448	dynamic	-7.3335	-7.3335	2.4513	2.4513	8.5238	90.0	90.0	120.0
mp-1040425	dynamic	-7.3335	-7.3335	2.4513	2.4513	19.9983	90.0	90.0	120.0
mp-47	box	-7.3197	-7.3197	2.4908	2.4908	4.2157	90.0	90.0	120.0
oqmd-599489	box	-7.3192	-7.3192	2.4906	2.4906	4.2167	90.0	90.0	120.0
oqmd-637443	static	-7.2495	-7.2495	5.1722	5.1722	5.1722	90.0	90.0	90.0
mp-1096869	dynamic	-7.2471	-7.2471	25.4572	14.7005	7.4493	90.0	90.0	90.0
mp-1078845	dynamic	-7.2222	-7.2222	4.2586	8.966	2.463	90.0	90.0	90.0
mp-1008374	box	-7.1418	-7.1418	2.6678	7.8119	2.5224	90.0	90.0	90.0
oqmd-637443	box	-7.0941	-7.0941	5.2116	5.2116	5.2116	90.0	90.0	90.0
mp-1188817	box	-7.087	-7.087	5.2126	5.2126	5.2126	90.0	90.0	90.0
mp-1078845	box	-7.0853	-7.0853	4.3158	8.9323	2.4829	90.0	90.0	90.0
oqmd-610557	box	-7.0564	-7.0564	4.7365	5.6117	4.3375	90.0	90.0	90.0
oqmd-610556	box	-7.0533	-7.0533	4.7355	5.6117	4.3397	90.0	90.0	90.0
mp-568410	box	-7.0497	-7.0497	4.7356	5.6133	4.341	90.0	90.0	90.0
oqmd-637353	box	-7.0125	-7.0125	4.4996	4.4996	2.4535	90.0	90.0	90.0
mp-1008395	box	-7.0095	-7.0095	4.5004	4.5004	2.4538	90.0	90.0	90.0
mp-683919	static	-6.9215	-6.9215	8.8934	17.5382	17.8324	90.0	90.0	90.0
oqmd-689315	static	-6.9215	-6.9215	8.8927	17.5382	17.8332	90.0	90.0	90.0
mp-1196857	dynamic	-6.8711	-6.8711	7.8828	16.3193	3.9261	90.0	90.0	90.0
mp-680372	dynamic	-6.8688	-6.8688	9.1328	9.1328	24.7083	90.0	90.0	120.0
oqmd-614417	static	-6.8688	-6.8688	9.1327	9.1327	24.7057	90.0	90.0	120.0
mp-680372	static	-6.8688	-6.8688	9.1359	9.1359	24.812	90.0	90.0	120.0
mp-683919	box	-6.8684	-6.8684	10.1639	17.5242	18.0335	90.0	90.0	90.0
oqmd-614417	dynamic	-6.8677	-6.8677	9.1329	9.1329	24.6313	90.0	90.0	120.0
oqmd-595714	static	-6.8529	-6.8529	9.0541	9.1263	14.823	90.0	90.0	90.0
mp-630227	static	-6.8529	-6.8529	9.0541	9.1263	14.8237	90.0	90.0	90.0
mp-1147718	dynamic	-6.8513	-6.8513	10.3519	13.117	9.0774	90.0	90.0	90.0
mp-1147718	static	-6.8513	-6.8513	10.3517	13.117	9.0773	90.0	90.0	90.0
oqmd-684627	static	-6.85	-6.85	9.0944	9.0944	14.5034	90.0	90.0	90.0
oqmd-689315	box	-6.8468	-6.8468	10.0958	17.5905	18.0366	90.0	90.0	90.0
oqmd-603085	static	-6.8367	-6.8367	13.6515	13.6515	13.6515	90.0	90.0	90.0
mp-568028	static	-6.8305	-6.8305	8.2366	14.0313	9.2605	90.0	90.0	90.0
mp-1205283	static	-6.8295	-6.8295	9.3062	13.2773	9.0611	90.0	90.0	90.0
oqmd-614417	box	-6.829	-6.829	9.2421	9.2421	24.2629	90.0	90.0	120.0
mp-1080826	box	-6.8285	-6.8285	9.4175	2.5749	4.2133	90.0	98.2	90.0
oqmd-637352	box	-6.8269	-6.8269	9.4157	2.5753	4.2139	90.0	98.2	90.0
oqmd-595714	box	-6.8265	-6.8265	9.0922	9.2116	14.6616	90.0	90.0	90.0
mp-680372	box	-6.8262	-6.8262	9.2674	9.2674	25.2892	90.0	90.0	120.0
mp-667273	static	-6.8226	-6.8226	14.2351	14.2351	14.2351	90.0	90.0	90.0
oqmd-677227	dynamic	-6.8226	-6.8226	13.9442	13.9442	13.9442	90.0	90.0	90.0
mp-630227	box	-6.8127	-6.8127	9.0963	9.2025	15.6512	90.0	90.0	90.0
oqmd-603085	box	-6.8083	-6.8083	13.9525	13.9525	13.9525	90.0	90.0	90.0
mp-1147718	box	-6.8058	-6.8058	10.2719	14.7116	9.2256	90.0	90.0	90.0
mp-1190171	box	-6.805	-6.805	9.3042	2.58	4.2181	90.0	90.0	90.0
oqmd-637130	box	-6.8039	-6.8039	9.3024	2.5804	4.2184	90.0	90.0	90.0
mp-667273	box	-6.8027	-6.8027	14.4166	14.4166	14.4166	90.0	90.0	90.0
oqmd-677227	box	-6.7948	-6.7948	14.1406	14.1406	14.1406	90.0	90.0	90.0
mp-1244964	dynamic	-6.7941	-6.7941	9.2134	9.8424	10.4269	98.8	93.3	92.9
mp-1196583	box	-6.7937	-6.7937	14.3577	14.3577	14.3577	90.0	90.0	90.0
oqmd-684627	box	-6.793	-6.793	9.176	9.176	15.276	90.0	90.0	90.0
mp-1197903	dynamic	-6.7496	-6.7496	6.1444	6.8935	21.0748	95.0	90.9	112.9
mp-1245190	dynamic	-6.7377	-6.7377	8.9549	10.03	10.1334	92.2	96.3	99.4
mp-624889	box	-6.678	-6.678	4.7327	5.1652	5.668	90.0	90.0	90.0
oqmd-610552	box	-6.5849	-6.5849	4.7338	5.2685	6.5227	90.0	90.0	90.0
mp-568028	box	-6.5807	-6.5807	8.6235	14.2731	9.6082	90.0	90.0	90.0
mp-579909	box	-6.5756	-6.5756	4.733	5.267	6.9465	90.0	90.0	90.0
mp-1192619	dynamic	-6.5706	-6.5706	7.8231	7.8231	7.8231	90.0	90.0	90.0
mp-1244964	static	-6.5364	-6.5364	9.4899	9.7792	10.8437	86.4	87.8	88.8
mp-1245190	static	-6.5106	-6.5106	9.5282	10.1648	10.1653	88.8	85.7	88.3
mp-1182684	dynamic	-6.5089	-6.5089	9.9307	11.6207	11.729	90.0	90.0	90.0
mp-1244913	dynamic	-6.4758	-6.4758	10.2442	10.5586	13.0251	98.5	92.4	99.8
oqmd-684315	static	-6.4526	-6.4526	9.2736	15.7248	8.9251	90.0	90.0	90.0
mp-1244913	static	-6.3942	-6.3942	9.5308	10.2517	10.3775	82.7	82.9	88.6
mp-570002	static	-6.2284	-6.2284	5.0331	5.0331	5.0331	90.0	90.0	90.0
mp-24	box	-5.9897	-5.9897	4.689	4.689	4.689	90.0	90.0	90.0
mp-1196857	static	-5.7272	-5.7272	6.2622	18.2275	5.3612	90.0	90.0	90.0
mp-1205283	box	-5.7105	-5.7105	11.3543	13.4589	9.3143	90.0	90.0	90.0
mp-1056957	static	-5.6229	-5.6229	6.5479	3.1893	2.348	90.0	90.0	90.0
mp-1196857	box	-5.4553	-5.4553	7.4228	19.277	6.5715	90.0	90.0	90.0
oqmd-585286	box	-5.4434	-5.4434	5.3564	5.3564	5.3564	90.0	90.0	90.0
mp-570002	box	-5.4423	-5.4423	5.3568	5.3568	5.3568	90.0	90.0	90.0
mp-1197903	static	-5.4399	-5.4399	7.3087	15.3978	20.2	76.4	88.9	77.6
oqmd-684315	box	-5.3916	-5.3916	10.6359	15.6987	9.6469	90.0	90.0	90.0
mp-1095633	dynamic	-4.7619	-4.7619	8.2419	8.2419	14.8682	90.0	90.0	90.0
mp-1095633	static	-4.7619	-4.7619	7.9873	7.9873	14.8291	90.0	90.0	90.0
A7--alpha-As	box	-4.3092	-4.3092	2.8301	2.8301	7.2453	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-3.9973	-3.9973	2.8086	2.8086	4.9645	90.0	90.0	120.0
A5--beta-Sn	box	-3.953	-3.953	3.8633	3.8633	2.1405	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.8984	-3.8984	2.0684	2.0684	2.0684	90.0	90.0	90.0
mp-1095534	box	-3.7946	-3.7946	13.0965	13.0965	2.6067	90.0	90.0	90.0
A6--In--bct	static	-3.6933	-3.6933	2.0015	2.0015	6.2095	90.0	90.0	90.0
mp-1205417	box	-3.5761	-3.5761	17.3176	17.3176	10.1475	90.0	90.0	90.0
oqmd-1214868	box	-3.4782	-3.4782	9.4301	9.4301	9.4301	90.0	90.0	90.0
mp-1192619	box	-3.4117	-3.4117	13.0917	13.0917	13.0917	90.0	90.0	90.0
A2--W--bcc	box	-2.9173	-2.9173	2.6077	2.6077	2.6077	90.0	90.0	90.0
A3--Mg--hcp	box	-2.8568	-2.8568	2.2337	2.2337	5.7752	90.0	90.0	120.0
mp-1095633	box	-2.6964	-2.6964	16.8903	16.8903	3.8226	90.0	90.0	90.0
A3--Mg--hcp	box	-2.529	-2.529	2.3834	2.3834	3.9133	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-2.5271	-2.5271	2.3863	2.3863	7.8152	90.0	90.0	120.0
A1--Cu--fcc	static	-2.5252	-2.5252	3.3791	3.3791	3.3791	90.0	90.0	90.0
A15--beta-W	static	-2.4762	-2.4762	4.3042	4.3042	4.3042	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	-5.8333	-5.8333	4.6898	4.6898	4.6898	90.0	90.0	90.0
oqmd-1232084	static	-5.276	-5.276	4.6855	4.6855	2.8955	90.0	90.0	90.0
oqmd-1232084	box	-5.2448	-5.2448	4.8063	4.8063	2.7213	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0	-0.0	11.0851	11.0851	11.0851	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-426162	dynamic	-5.5247	-5.5247	4.9922	4.9922	12.6618	90.0	90.0	120.0
oqmd-426162	box	-5.4824	-5.4824	4.9573	4.9573	12.8779	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-7999	box	-5.1292	-5.1292	11.28	4.6261	5.0778	90.0	98.7	90.0
mp-645339	box	-5.129	-5.129	5.082	4.627	11.6544	90.0	106.7	90.0
oqmd-23087	box	-5.1288	-5.1288	4.6257	5.0781	11.2848	81.3	89.7	90.0
mp-2794	box	-5.1267	-5.1267	11.3031	4.6239	5.0785	90.0	98.8	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	-5.7168	-5.7168	5.2449	5.2449	5.2449	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.042	-0.042	11.0526	11.0526	11.0526	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	box	-6.2549	-6.2549	5.0836	5.0836	5.0836	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.0	-0.0	11.0851	11.0851	11.0851	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-1094034	dynamic	-6.1146	-6.1146	3.0182	3.0182	16.7181	90.0	90.0	120.0
mp-1094034	box	-5.7105	-5.7105	3.3986	3.3986	14.1145	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)
D0_3--BiF3	static	-3.9056	-3.9056	5.0946	5.0946	5.0946	90.0	90.0	90.0
A15--Cr3Si	static	-3.8166	-3.8166	4.1193	4.1193	4.1193	90.0	90.0	90.0
L1_2--AuCu3	static	-3.8146	-3.8146	3.2253	3.2253	3.2253	90.0	90.0	90.0
L1_2--AuCu3	box	-0.056	-0.056	6.741	6.741	6.741	90.0	90.0	90.0
A15--Cr3Si	static	-0.0321	-0.0321	8.5845	8.5845	8.5845	90.0	90.0	90.0
D0_3--BiF3	box	-0.0	-0.0	11.0851	11.0851	11.0851	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-21717	dynamic	-5.2893	-5.2893	4.8407	6.6527	11.5102	90.0	90.0	90.0
oqmd-42164	box	-5.2295	-5.2295	4.6542	6.825	11.4645	90.0	90.0	90.0
mp-21717	box	-5.2266	-5.2266	4.6481	6.8283	11.4797	90.0	90.0	90.0
mp-18257	dynamic	-5.1921	-5.1921	6.6903	6.6903	4.7941	90.0	90.0	120.0
mp-18257	box	-5.1612	-5.1612	6.7858	6.7858	4.6099	90.0	90.0	120.0
oqmd-13852	box	-5.1607	-5.1607	6.7845	6.7845	4.609	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	static	-5.2548	-5.2548	4.3476	4.3476	4.3476	90.0	90.0	90.0
L1_2--AuCu3	static	-5.2254	-5.2254	3.4152	3.4152	3.4152	90.0	90.0	90.0
D0_3--BiF3	static	-5.1967	-5.1967	5.3705	5.3705	5.3705	90.0	90.0	90.0
L1_2--AuCu3	box	-0.2629	-0.2629	6.7321	6.7321	6.7321	90.0	90.0	90.0
A15--Cr3Si	static	-0.0326	-0.0326	8.5858	8.5858	8.5858	90.0	90.0	90.0
D0_3--BiF3	box	-0.0	-0.0	11.0851	11.0851	11.0851	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-27919	dynamic	-6.4035	-6.4035	6.0981	6.0981	15.2455	90.0	90.0	120.0
mp-1217090	dynamic	-6.3453	-6.3453	3.037	3.037	61.7455	90.0	90.0	120.0
mp-1217090	static	-6.3453	-6.3453	3.037	3.037	61.7471	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-1192884	dynamic	-4.9779	-4.9779	10.4594	10.4594	10.4594	90.0	90.0	90.0
mp-1192884	box	-4.9744	-4.9744	10.4504	10.4504	10.4504	90.0	90.0	90.0
oqmd-21378	box	-4.9731	-4.9731	10.4495	10.4495	10.4495	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)
B3--ZnS--cubic-zinc-blende	dynamic	-6.0808	-6.0808	4.2951	4.2951	4.2951	90.0	90.0	90.0
oqmd-1225112	box	-5.9047	-5.9047	3.0771	3.0771	4.863	90.0	90.0	120.0
oqmd-1228598	dynamic	-5.6314	-5.6314	2.8607	2.8607	2.3955	90.0	90.0	120.0
B1--NaCl--rock-salt	static	-5.36	-5.36	4.0861	4.0861	4.0861	90.0	90.0	90.0
B2--CsCl	dynamic	-5.1045	-5.1045	2.5003	2.5003	2.5003	90.0	90.0	90.0
L1_0--AuCu	static	-0.0339	-0.0339	4.9538	4.9538	6.5107	90.0	90.0	90.0
L1_0--AuCu	static	-0.0339	-0.0339	4.9536	4.9536	6.5108	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0	-0.0	11.0851	11.0851	11.0851	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	0.0	5.5426	5.5426	5.5426	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.0	0.0	9.6	9.6	9.6	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	-5.6241	-5.6241	4.7108	4.7108	4.7108	90.0	90.0	90.0
oqmd-13851	box	-5.3803	-5.3803	4.1907	4.5745	2.9527	90.0	90.0	90.0
mp-1871	box	-5.3784	-5.3784	4.1893	4.5837	2.9522	90.0	90.0	90.0
mp-1102779	dynamic	-5.2186	-5.2186	5.6068	2.7318	6.8815	90.0	90.0	90.0
mp-1102779	box	-5.1434	-5.1434	5.8991	2.6856	6.7962	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.0	-0.0	11.0851	11.0851	11.0851	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	-4.5573	-4.5573	5.4854	5.4854	5.4854	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.0513	-0.0513	9.5612	9.5612	9.5612	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0	-0.0	11.0851	11.0851	11.0851	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	11.0852	11.0852	11.0852	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-7808	box	-5.0576	-5.0576	4.6639	4.6639	4.3116	90.0	90.0	120.0
mp-13154	box	-5.0567	-5.0567	4.6583	4.6583	4.3013	90.0	90.0	120.0
oqmd-3494	dynamic	-5.0408	-5.0408	5.1777	6.317	4.6392	90.0	90.0	90.0
mp-510623	box	-5.0097	-5.0097	5.1376	6.5061	4.5966	90.0	90.0	90.0
oqmd-3494	box	-5.0068	-5.0068	5.1497	6.5086	4.5814	90.0	90.0	90.0
mp-613523	box	-4.9875	-4.9875	5.1179	7.0051	4.658	90.0	90.0	90.0
oqmd-41734	box	-4.9867	-4.9867	5.1071	7.0036	4.6673	90.0	90.0	90.0
mp-1205436	static	-4.9805	-4.9805	8.4605	8.4605	4.1695	90.0	90.0	90.0
mp-1205436	box	-4.9743	-4.9743	8.4475	8.4475	4.1719	90.0	90.0	90.0
mp-1205444	dynamic	-4.9073	-4.9073	7.9532	2.8116	14.7015	90.0	105.0	90.0
mp-1205444	box	-4.8385	-4.8385	8.0345	2.8529	14.2312	90.0	102.5	90.0
mp-1182630	box	-4.8337	-4.8337	5.6721	10.6772	2.8177	90.0	90.0	90.0
oqmd-321460	static	-4.7299	-4.7299	6.6583	6.6583	2.4279	90.0	90.0	120.0
A15--Cr3Si	static	-4.2985	-4.2985	4.2237	4.2237	4.2237	90.0	90.0	90.0
oqmd-321460	box	-4.2111	-4.2111	4.8079	4.8079	3.7228	90.0	90.0	120.0
oqmd-298554	box	-4.1713	-4.1713	3.3278	3.3278	6.7474	90.0	90.0	90.0
L1_2--AuCu3	static	-4.1083	-4.1083	3.3433	3.3433	3.3433	90.0	90.0	90.0
D0_3--BiF3	box	-4.0707	-4.0707	5.3151	5.3151	5.3151	90.0	90.0	90.0
mp-1188724	dynamic	-1.7324	-1.7324	14.2716	20.5229	11.9664	90.0	90.0	90.0
mp-1188724	static	-1.7324	-1.7324	14.3249	20.5229	13.2014	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-1078579	dynamic	-4.7847	-4.7847	5.7713	2.7092	6.6813	90.0	101.1	90.0
mp-1078579	box	-4.741	-4.741	6.0136	2.7898	6.2469	90.0	101.5	90.0
mp-1070333	dynamic	-4.6323	-4.6323	6.3874	6.3874	2.532	90.0	90.0	90.0
mp-1070333	box	-4.6058	-4.6058	6.3193	6.3193	2.5408	90.0	90.0	90.0
mp-1246	box	-4.3771	-4.3771	3.9514	3.9514	3.9514	90.0	90.0	90.0
oqmd-646134	box	-4.3768	-4.3768	3.9498	3.9498	3.9498	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	-5.1614	-5.1614	5.7619	5.7619	5.7619	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.4009	-0.4009	9.5962	9.5962	9.5962	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.1456	-0.1456	11.0272	11.0272	11.0272	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.1452	-0.1452	11.0308	11.0308	11.0308	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	-6.9	-6.9	4.42	4.42	4.42	90.0	90.0	90.0
B2--CsCl	dynamic	-6.325	-6.325	2.7756	2.7756	2.7756	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-5.7985	-5.7985	4.5974	4.5974	4.5974	90.0	90.0	90.0
B1--NaCl--rock-salt	box	-0.1709	-0.1709	9.5483	9.5483	9.5483	90.0	90.0	90.0
B2--CsCl	box	-0.1696	-0.1696	5.5189	5.5189	5.5189	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0	-0.0	11.0851	11.0851	11.0851	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-1217106	dynamic	-6.1255	-6.1255	3.0056	3.0056	15.4033	90.0	90.0	120.0
mp-10721	dynamic	-6.1	-6.1	8.6357	8.6357	8.6357	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-5.9598	-5.9598	5.3685	5.3685	5.3685	90.0	90.0	90.0
mp-10721	box	-5.6594	-5.6594	9.0161	9.0161	9.0161	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.1131	-0.1131	11.0378	11.0378	11.0378	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	-5.4118	-5.4118	4.7438	4.7438	4.7438	90.0	90.0	90.0
D0_3--BiF3	static	-5.2465	-5.2465	5.9821	5.9821	5.9821	90.0	90.0	90.0
L1_2--AuCu3	static	-5.0436	-5.0436	3.7645	3.7645	3.7645	90.0	90.0	90.0
D0_3--BiF3	static	-0.7007	-0.7007	9.5959	9.5959	9.5959	90.0	90.0	90.0
L1_2--AuCu3	box	-0.5006	-0.5006	6.7248	6.7248	6.7248	90.0	90.0	90.0
A15--Cr3Si	box	-0.3934	-0.3934	8.5566	8.5566	8.5566	90.0	90.0	90.0
D0_3--BiF3	box	-0.2308	-0.2308	10.9971	10.9971	10.9971	90.0	90.0	90.0
D0_3--BiF3	box	-0.225	-0.225	10.942	10.942	10.942	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A2--W--bcc	dynamic	-4.2902	-4.2902	2.8636	2.8636	2.8636	90.0	90.0	90.0
oqmd-1215950	static	-4.2889	-4.2889	2.4803	4.052	4.7452	90.0	99.9	90.0
A15--beta-W	dynamic	-4.2634	-4.2634	4.5738	4.5738	4.5738	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-4.2607	-4.2607	2.5629	2.5629	4.1352	90.0	90.0	120.0
oqmd-1216039	dynamic	-4.2544	-4.2544	2.5596	2.5596	18.6618	90.0	90.0	120.0
oqmd-1216039	box	-4.2543	-4.2543	2.5596	2.5596	18.6624	90.0	90.0	120.0
oqmd-1214792	dynamic	-4.2529	-4.2529	8.8499	8.8499	8.8499	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.2513	-4.2513	2.558	2.558	8.3058	90.0	90.0	120.0
oqmd-1214792	box	-4.2508	-4.2508	8.8499	8.8499	8.8499	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-4.2421	-4.2421	3.6111	3.6111	3.6111	90.0	90.0	90.0
oqmd-1215237	box	-4.2349	-4.2349	2.502	4.5099	4.1864	90.0	90.0	90.0
oqmd-1214881	static	-4.2319	-4.2319	6.2146	6.2146	6.2146	90.0	90.0	90.0
oqmd-1214881	box	-4.2311	-4.2311	6.2139	6.2139	6.2139	90.0	90.0	90.0
oqmd-21053	dynamic	-4.1867	-4.1867	8.6147	8.6147	4.6334	90.0	90.0	90.0
mp-1245108	dynamic	-4.1817	-4.1817	10.4588	10.6099	10.9224	91.2	94.3	92.9
oqmd-21053	box	-4.1784	-4.1784	8.5846	8.5846	4.6628	90.0	90.0	90.0
mp-1194030	box	-4.1746	-4.1746	8.5771	8.5771	4.6732	90.0	90.0	90.0
mp-1245108	static	-4.159	-4.159	10.3646	10.7619	10.9046	92.1	91.4	92.6
mp-1245108	box	-4.1123	-4.1123	10.5652	10.6373	10.9108	91.7	90.6	91.6
oqmd-1215059	box	-3.9683	-3.9683	2.6207	4.193	8.9643	90.0	90.0	90.0
mp-1096950	box	-3.7167	-3.7167	2.4692	2.4692	2.4236	90.0	90.0	120.0
A5--beta-Sn	box	-3.6951	-3.6951	4.5708	4.5708	2.4576	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.3067	-3.3067	2.3945	2.3945	2.3945	90.0	90.0	90.0
oqmd-21731	box	-3.3066	-3.3066	2.3944	2.3944	7.1835	90.0	90.0	90.0
oqmd-1215950	box	-3.2361	-3.2361	3.9719	4.4225	3.9835	90.0	119.7	90.0
A7--alpha-As	box	-3.0662	-3.0662	3.3395	3.3395	9.3127	90.0	90.0	120.0
A4--C--dc	static	-2.5502	-2.5502	5.1998	5.1998	5.1998	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-2454	dynamic	-4.6354	-4.6354	4.7571	4.7571	7.6991	90.0	90.0	120.0
mp-2454	box	-4.6319	-4.6319	4.7515	4.7515	7.7223	90.0	90.0	120.0
C1--CaF2--fluorite	dynamic	-4.0553	-4.0553	5.6984	5.6984	5.6984	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0	-0.0	11.0851	11.0851	11.0851	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	-4.6182	-4.6182	4.6414	4.6414	4.6414	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.5994	-4.5994	3.6675	3.6675	3.6675	90.0	90.0	90.0
D0_3--BiF3	dynamic	-4.5317	-4.5317	5.8066	5.8066	5.8066	90.0	90.0	90.0
A15--Cr3Si	box	-0.0218	-0.0218	8.4759	8.4759	8.4759	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
B2--CsCl	dynamic	-4.8	-4.8	2.9791	2.9791	2.9791	90.0	90.0	90.0
L1_0--AuCu	dynamic	-4.7989	-4.7989	2.819	2.819	3.3424	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.6004	-3.6004	5.0101	5.0101	5.0101	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.6852	-2.6852	5.4223	5.4223	5.4223	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0	-0.0	11.0851	11.0851	11.0851	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-1192216	dynamic	-4.7897	-4.7897	11.2662	11.2662	11.2662	90.0	90.0	90.0
mp-1192216	box	-4.7857	-4.7857	11.2666	11.2666	11.2666	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-4.5741	-4.5741	5.8023	5.8023	5.8023	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-1217177	dynamic	-4.8026	-4.8026	2.8634	2.8634	8.8471	90.0	90.0	120.0
A15--Cr3Si	dynamic	-4.7664	-4.7664	4.9339	4.9339	4.9339	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.7342	-4.7342	3.9162	3.9162	3.9162	90.0	90.0	90.0
D0_3--BiF3	static	-4.6975	-4.6975	6.202	6.202	6.202	90.0	90.0	90.0
A15--Cr3Si	box	-0.333	-0.333	8.5699	8.5699	8.5699	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A3--Mg--hcp	dynamic	-4.8727	-4.8727	2.9453	2.9453	4.6874	90.0	90.0	120.0
A3--Mg--hcp	box	-4.8727	-4.8727	2.9453	2.9453	4.6874	90.0	90.0	120.0
A3--Mg--hcp	box	-4.8727	-4.8727	2.9452	2.9452	4.6874	90.0	90.0	120.0
oqmd-1215291	box	-4.871	-4.871	2.9356	5.1164	4.6896	90.0	90.0	90.0
oqmd-1216096	dynamic	-4.8561	-4.8561	2.9371	2.9371	21.2287	90.0	90.0	120.0
A2--W--bcc	dynamic	-4.8489	-4.8489	3.2661	3.2661	3.2661	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.8479	-4.8479	2.9331	2.9331	9.4641	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-4.8245	-4.8245	4.133	4.133	4.133	90.0	90.0	90.0
oqmd-1215915	box	-4.8244	-4.8244	2.9225	2.9225	7.1586	90.0	90.0	120.0
oqmd-1214935	dynamic	-4.8237	-4.8237	7.085	7.085	7.085	90.0	90.0	90.0
oqmd-1214846	dynamic	-4.8015	-4.8015	10.0909	10.0909	10.0909	90.0	90.0	90.0
A15--beta-W	dynamic	-4.7966	-4.7966	5.2081	5.2081	5.2081	90.0	90.0	90.0
oqmd-1214846	box	-4.7858	-4.7858	10.093	10.093	10.093	90.0	90.0	90.0
oqmd-1214935	box	-4.7658	-4.7658	7.111	7.111	7.111	90.0	90.0	90.0
mp-1245320	dynamic	-4.7453	-4.7453	11.9387	12.1109	12.486	89.7	88.5	88.5
mp-1245006	dynamic	-4.7343	-4.7343	12.1353	12.1462	12.2378	93.9	90.7	91.5
mp-72	dynamic	-4.7291	-4.7291	4.6611	4.6611	2.8299	90.0	90.0	120.0
mp-1245170	dynamic	-4.7277	-4.7277	11.736	12.1337	12.7783	92.3	92.0	94.7
mp-1245164	dynamic	-4.7238	-4.7238	12.1656	12.221	12.5	81.6	80.4	81.9
mp-1245320	static	-4.7212	-4.7212	11.9945	12.0036	12.5385	88.2	89.1	89.3
mp-1245164	static	-4.7204	-4.7204	12.1578	12.2303	12.4915	81.3	80.7	82.3
mp-1245006	static	-4.7123	-4.7123	12.0242	12.0844	12.4365	93.5	91.0	92.0
mp-1244924	dynamic	-4.7016	-4.7016	11.545	12.254	12.8814	91.3	90.4	92.9
mp-1245170	static	-4.6888	-4.6888	11.9229	12.1583	12.5634	92.2	92.1	93.2
mp-1244924	static	-4.6875	-4.6875	11.5899	12.2812	12.8182	91.2	90.3	93.3
mp-1245164	box	-4.6545	-4.6545	12.1699	12.2274	12.4954	80.5	82.5	82.9
mp-1245006	box	-4.6323	-4.6323	11.8865	12.1977	12.5124	92.8	91.1	92.2
mp-1245320	box	-4.6304	-4.6304	11.9548	12.1117	12.5368	88.9	87.9	89.9
mp-1244924	box	-4.6015	-4.6015	11.666	12.3938	12.6618	91.8	91.6	93.0
mp-1245170	box	-4.5999	-4.5999	12.0166	12.107	12.5636	93.1	91.3	91.5
oqmd-1215113	dynamic	-4.3306	-4.3306	3.4951	4.6584	9.5161	90.0	90.0	90.0
oqmd-1214757	box	-4.3293	-4.3293	3.4908	4.6643	9.5562	90.0	90.0	90.0
oqmd-1215113	box	-4.3049	-4.3049	3.1251	4.8368	9.9446	90.0	90.0	90.0
A5--beta-Sn	static	-4.2463	-4.2463	5.3221	5.3221	2.7018	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.6235	-3.6235	2.7734	2.7734	2.7734	90.0	90.0	90.0
oqmd-1216004	box	-3.418	-3.418	4.5232	4.5232	4.9661	90.0	90.0	120.0
A4--C--dc	static	-2.6084	-2.6084	5.8457	5.8457	5.8457	90.0	90.0	90.0
A7--alpha-As	dynamic	-2.5078	-2.5078	3.8307	3.8307	17.433	90.0	90.0	120.0
A15--beta-W	box	-0.3887	-0.3887	8.5644	8.5644	8.5644	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:

215.081	274.484	274.484	0.000	0.000	0.000
274.484	215.081	274.484	0.000	0.000	0.000
274.484	274.484	215.081	0.000	0.000	0.000
-0.000	-0.000	-0.000	-79.798	0.000	0.000
-0.000	-0.000	-0.000	0.000	-79.798	0.000
-0.000	-0.000	-0.000	0.000	0.000	-79.798

215.081	274.484	274.484	-0.000	-0.000	-0.000
274.484	215.081	274.484	-0.000	-0.000	-0.000
274.484	274.484	215.081	-0.000	-0.000	-0.000
0.000	0.000	0.000	-79.798	-0.000	-0.000
0.000	0.000	0.000	-0.000	-79.798	-0.000
0.000	0.000	0.000	-0.000	-0.000	-79.798

215.081	274.484	274.484	-0.000	-0.000	-0.000
274.484	215.081	274.484	-0.000	-0.000	-0.000
274.484	274.484	215.081	-0.000	-0.000	-0.000
-0.000	-0.000	-0.000	-79.798	-0.000	-0.000
-0.000	-0.000	-0.000	-0.000	-79.798	-0.000
-0.000	-0.000	-0.000	-0.000	-0.000	-79.798

215.083	274.485	274.485	0.000	0.000	0.000
274.485	215.083	274.485	0.000	0.000	0.000
274.485	274.485	215.083	0.000	0.000	0.000
0.000	0.000	0.000	-79.798	0.000	0.000
0.000	0.000	0.000	0.000	-79.798	0.000
0.000	0.000	0.000	0.000	0.000	-79.798

215.080	274.484	274.484	-0.000	-0.000	-0.000
274.484	215.080	274.484	-0.000	-0.000	-0.000
274.484	274.484	215.080	-0.000	-0.000	-0.000
-0.000	-0.000	-0.000	-79.798	-0.000	-0.000
-0.000	-0.000	-0.000	-0.000	-79.798	-0.000
-0.000	-0.000	-0.000	-0.000	-0.000	-79.798

59.279	312.236	312.236	0.000	-0.000	-0.000
312.236	59.279	312.236	0.000	-0.000	-0.000
312.236	312.236	59.279	0.000	0.000	-0.000
-1214652760.410	-1276272241.613	-1274356010.423	-164367554.581	74805940.010	-23189880.020
-1460259966.083	-1377461857.003	-1437483529.824	-84536756.231	-165031761.101	-44227373.036
-1444755249.062	-1378896801.992	-1242083332.586	39783090.646	-8140849.725	-229746921.534

59.279	312.236	312.236	-0.000	0.000	0.000
312.236	59.279	312.236	-0.000	-0.000	0.000
312.236	312.236	59.279	-0.000	0.000	0.000
1289826745.820	1288048063.411	1371231253.729	-161962012.361	-10677921.418	5253083.518
1485202575.110	1336262009.632	1405847998.849	-57069471.282	-161116156.489	-10741215.927
1321285771.881	1304691163.121	1291754393.639	-9034056.135	19859933.276	-215898181.066

57.179	313.286	313.286	0.000	-0.000	-0.000
313.286	57.179	313.286	0.000	-0.000	-0.000
313.286	313.286	57.179	0.000	0.000	-0.000
-136296813.801	-134640000.524	-141259031.027	-18462495.634	2506778.667	-4962610.547
-135413310.984	-126985021.173	-139150750.295	-293794.149	-22901868.984	4302372.010
-142658293.709	-132813672.407	-127362325.139	1021225.811	-3119311.538	-15393593.198

57.179	313.286	313.286	-0.000	0.000	0.000
313.286	57.179	313.286	-0.000	0.000	-0.000
313.286	313.286	57.179	-0.000	0.000	-0.000
131170040.567	135331272.242	139284428.607	-17892234.936	-718380.685	1770895.681
137783717.673	127262515.785	129353627.916	724832.495	-8608452.499	-1058854.330
135526347.971	145993124.483	130041636.456	358676.246	1457901.029	-21155036.215

59.280	312.237	312.237	-0.000	-0.000	-0.000
312.237	59.280	312.237	0.000	-0.000	0.000
312.237	312.237	59.280	0.000	-0.000	-0.000
-12951895.067	-12683888.276	-13051126.841	-1090627.603	-118379.187	-345051.686
-13445591.713	-13714792.117	-13413806.397	-312822.171	-1061092.937	-662947.335
-13168810.536	-13338638.910	-13033563.562	309729.005	-344177.392	-1667596.097

59.278	312.235	312.235	-0.000	0.000	0.000
312.235	59.278	312.235	-0.000	0.000	0.000
312.235	312.235	59.278	-0.000	0.000	0.000
13462171.117	13290922.693	13057401.652	-1686123.932	63006.751	-79808.329
13930504.532	12757656.396	13350468.661	65954.856	-1454210.978	242986.889
13237091.257	13845383.529	12729171.661	231900.852	425855.648	-1476084.783

1369.885	-242.672	-242.672	0.000	-0.000	-0.000
-242.672	1369.885	-242.672	-0.000	0.000	-0.000
-242.672	-242.672	1369.885	-0.000	-0.000	-0.000
-0.000	-0.000	0.000	-244.297	0.000	-0.000
-0.000	-0.000	0.000	0.000	-244.297	-0.000
-0.000	-0.000	-0.000	-0.000	0.000	-244.297

1369.885	-242.672	-242.672	-0.000	-0.000	0.000
-242.672	1369.885	-242.672	0.000	-0.000	0.000
-242.672	-242.672	1369.885	0.000	0.000	0.000
0.000	0.000	0.000	-244.297	0.000	0.000
-0.000	0.000	-0.000	0.000	-244.297	0.000
0.000	0.000	0.000	0.000	0.000	-244.297

1369.886	-242.672	-242.672	0.000	-0.000	-0.000
-242.672	1369.886	-242.672	-0.000	-0.000	-0.000
-242.672	-242.672	1369.886	-0.000	0.000	-0.000
-0.000	0.000	0.000	-244.297	0.000	-0.000
0.000	-0.000	0.000	0.000	-244.297	-0.000
0.000	0.000	-0.000	-0.000	-0.000	-244.297

1369.884	-242.672	-242.672	0.000	-0.000	0.000
-242.672	1369.884	-242.672	0.000	0.000	0.000
-242.672	-242.672	1369.884	-0.000	-0.000	0.000
0.000	-0.000	-0.000	-244.297	0.000	0.000
-0.000	0.000	-0.000	0.000	-244.297	0.000
-0.000	-0.000	0.000	0.000	0.000	-244.297

1369.893	-242.671	-242.671	0.000	-0.000	-0.000
-242.671	1369.893	-242.671	-0.000	-0.000	-0.000
-242.671	-242.671	1369.893	-0.000	-0.000	-0.000
-0.002	0.001	0.000	-244.297	-0.000	-0.000
0.001	-0.002	0.000	-0.000	-244.297	-0.000
0.001	0.000	-0.002	-0.000	-0.000	-244.297

1369.878	-242.674	-242.674	0.000	0.000	0.000
-242.674	1369.878	-242.674	-0.000	0.000	0.000
-242.674	-242.674	1369.878	-0.000	0.000	0.000
0.002	-0.001	-0.000	-244.297	0.000	0.000
-0.001	0.002	-0.000	0.000	-244.297	0.000
-0.001	-0.000	0.002	-0.000	0.000	-244.297

164.892	297.326	307.379	0.000	0.000	-0.000
443.657	18.561	307.379	-0.000	-0.000	-0.000
307.379	307.379	139.238	-0.000	-0.000	0.000
0.000	0.000	0.000	-55.160	-0.000	0.000
0.000	0.000	-0.000	-0.000	-55.160	-0.000
0.000	0.000	0.000	0.000	-0.000	-66.217

164.892	297.326	307.379	-0.000	-0.000	-0.000
297.326	164.892	307.379	0.000	-0.000	-0.000
307.379	307.379	139.238	0.000	0.000	-0.000
-0.000	-0.000	-0.000	-55.160	0.000	-0.000
-0.000	-0.000	0.000	0.000	-55.160	-0.000
-0.000	-0.000	-0.000	-0.000	0.000	-66.217

164.892	297.326	307.379	0.000	-0.000	0.000
297.326	164.892	307.379	-0.000	0.000	0.000
307.379	307.379	139.238	-0.000	-0.000	0.000
0.000	0.000	-0.000	-55.160	-0.000	0.000
0.000	0.000	-0.000	0.000	-55.160	-0.000
-168864200.018	-128249934.964	-109188358.940	-2079296.475	-318248.411	-2392809.212

164.892	297.326	307.379	-0.000	0.000	0.000
316.733	145.485	307.379	-0.000	0.000	-0.000
307.379	307.379	139.238	-0.000	0.000	-0.000
-0.000	-0.000	0.000	-55.160	0.000	-0.000
-0.000	-0.000	0.000	0.000	-55.160	-0.000
178627474.736	133158277.354	110580973.685	4540829.641	-891219.566	2668869.156

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:

Download data

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2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2/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)
(111)	2087.02
(332)	2240.76
(322)	2267.46
(221)	2300.07
(331)	2339.10
(211)	2343.55
(100)	2351.39
(110)	2352.28
(311)	2377.46
(321)	2388.64
(320)	2437.63
(210)	2445.85
(310)	2468.46

Stacking Fault Energy Predictions

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

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

The calculation method used is available as the iprPy stacking_fault_map_2D calculation method.

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
Values between the measured points are interpolated and therefore may not perfectly capture minima and maxima.
Multiple values may be listed for a given plane followed by a number indicating different unique atomic planar cuts for the same theoretical plane.
NIST disclaimer

Version Information:

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

Composition:

Prototype:

a₀:

plane:

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

E_usf a/2 [0 -1 1]	1182.82
τ_ideal a/2 [0 -1 1]	15.22

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plot:

Point Defect Formation Energy Predictions

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

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

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

Notes and Disclaimers:

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

Composition:

Prototype:

a₀:

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Point Defect	E_f (eV)	p₁₁ (eV)	p₂₂ (eV)	p₃₃ (eV)	p₁₂ (eV)	p₁₃ (eV)	p₂₃ (eV)
vacancy	1.920	-3.968	-3.968	-3.968	-0.000	-0.000	-0.000
100 dumbbell	3.074	21.871	21.871	21.796	-0.000	0.000	0.000
tetrahedral interstitial	3.239	22.457	22.457	22.457	-0.000	-0.000	-0.000
111 dumbbell	3.297	22.478	22.478	22.478	8.249	8.249	8.249
1nn divacancy	3.615	-15.374	-6.371	-6.371	-0.000	-0.000	-0.790
2nn divacancy	3.794	-8.879	-8.879	-7.126	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

2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2/mdsolid.C.A4--C--dc.dced8434.a

Click on plot to load interactive version

2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2//mdsolid.C.A4--C--dc.dced8434.Cij

MD Liquid Property Predictions

Plots of radial distribution functions at different temperatures and the temperature-dependent diffusion and viscosity are shown here for elemental liquids. Melt phases are constructed by starting with a 10x10x10 fcc super cell and relaxing with 50,000 NPT steps at zero pressure and a high melting temperature (3000 K for most potentials and elements). Following the melt, liquid structures are relaxed by running NPT for 10,000 steps over which the temperature is dropped by 50 K, then 50,000 NPT at the target temperature to estimate the equilibrium volume, followed by 20,000 NVT steps at the averaged equilibrium volume and target temperature. Structures from the NVT run are sampled to compute the radial distribution function of the liquid at the corresponding temperature.

The final relaxed configurations at each temperature explored are used as the initial configurations for the diffusion and viscosity calculations. For diffusion, the system is integrated for 100 runs of 2,000 NVT steps during which both the mean squared displacement (MSD) and the velocity auto correlation function (VACF) are computed. From these simulations, three estimates of diffusion are computed: one from the MSD of the full 200,000 step run, one in which the MSD is reset for each short run and then averaged, and one from the VACF computed for each short run and averaged. For viscosity, the Green-Kubo method is used which is evaluated during a 1 million step NVT run.

The calculation methods used are available as the iprPy relax_liquid_redo, diffusion_liquid, and viscosity_green_kubo 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 current liquid relaxation has some known issues, and therefore may be recalculated with an improved method later. Most notably, the unconstrained NPT relaxation may lead to one of the periodic dimensions becoming quite small which can negatively affect the simulations and property calculations. Additionally, the relaxations likely need to be longer to reduce the error associated with the measured volume and energy values.
Values are only displayed down to the last temperature currently calculated, or the last temperature at which the system is believed to remain liquid until the end of all simulations. The transformation temperature is estimated by looking at discontinuities in the measured property values and may incorrectly predict a phase to still be liquid if the discontinuities are small.
The three diffusion estimates provide a range of prediction values. For MSD, the longer the run the more likely it is that a small number of atoms will diffuse much farther than the rest, which skews the squared displacement higher.
NIST disclaimer

Version Information:

2025-08-07. Plots added. Data should be thought of as preliminary as results may be recalculated later.

Composition:

Download data

Property:

Click on plot to load interactive version

2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2/mdliquid.Fe.rdf

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

2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2/mdthermo.C.U

-14924747.454	-11673264.261	-8995608.873	-225221.581	-238358.297	-512786.295
-17912685.394	-17967140.452	-10815979.434	-245742.633	-194320.690	767612.513
307.380	307.380	139.239	-0.000	-0.000	0.000
0.000	0.000	-0.000	-55.160	-0.000	0.000
0.000	0.000	-0.000	-0.000	-55.160	0.000
-18176127.517	-16083259.419	-11117997.904	-188699.406	-217524.276	-548457.026

164.891	297.325	307.378	-0.000	0.000	0.000
15261650.460	12118976.549	9347459.873	142416.094	222186.848	-60892.519
307.378	307.378	139.237	-0.000	0.000	-0.000
-0.000	-0.000	0.000	-55.160	0.000	-0.000
-0.000	-0.000	0.000	0.000	-55.160	0.000
18985870.930	14384715.614	10831535.481	583074.039	656590.033	-205229.221

532.750	429.073	-0.638	0.000	0.000	-0.000
380.434	581.389	-0.637	-0.000	0.000	-0.000
-0.637	-0.637	1064.200	-0.000	0.000	-0.000
0.000	0.000	-0.000	-34.025	0.000	-0.000
0.000	-0.000	-0.000	-0.000	-34.025	-0.000
0.000	0.000	-0.000	0.000	0.000	51.839

532.751	429.072	-0.638	-0.000	-0.000	-0.000
429.073	532.751	-0.638	0.000	0.000	-0.000
-0.637	-0.637	1064.201	0.000	0.000	-0.000
0.000	0.000	-0.000	-34.025	0.000	-0.000
0.000	0.000	-0.000	-0.000	-34.025	0.000
0.000	0.000	-0.000	0.000	0.000	51.839

532.749	429.073	-0.637	-0.000	-0.000	0.000
429.073	532.749	-0.637	0.000	-0.000	0.000
-0.637	-0.637	1064.199	0.000	0.000	0.000
-0.000	-0.000	0.000	-34.025	-0.000	0.000
-0.000	-0.000	0.000	0.000	-34.025	0.000
-0.000	-0.000	0.000	0.000	-0.000	51.839

532.761	429.069	-0.638	-0.000	0.000	0.000
429.074	532.757	-0.638	-0.000	-0.000	-0.000
-0.639	-0.639	1064.209	-0.000	-0.000	-0.000
0.000	0.001	-0.000	-34.025	0.000	0.000
0.001	0.000	-0.000	0.000	-34.025	-0.000
0.002	0.003	-0.002	0.000	0.000	51.839

532.739	429.076	-0.637	-0.000	0.000	-0.000
429.072	532.743	-0.637	-0.000	-0.000	0.000
-0.636	-0.636	1064.191	-0.000	-0.000	0.000
-0.000	-0.000	0.000	-34.025	-0.000	-0.000
-0.001	-0.000	0.000	-0.000	-34.025	0.000
-0.002	-0.003	0.002	-0.000	0.000	51.839

241.233	364.971	-110.939	0.000	-0.000	0.000
364.971	241.233	-110.939	0.000	-0.000	0.000
-110.938	-110.938	107.854	0.000	-0.000	0.000
0.000	0.000	-0.000	134.909	-0.000	0.000
0.000	0.000	-0.000	0.000	134.909	0.000
0.000	0.000	-0.000	0.000	-0.000	-61.869

241.232	364.970	-110.939	-0.000	0.000	-0.000
364.970	241.232	-110.939	-0.000	0.000	-0.000
-110.938	-110.938	107.854	-0.000	-0.000	0.000
-0.000	-0.000	0.000	134.909	0.000	-0.000
-0.000	-0.000	0.000	-0.000	134.909	-0.000
-0.000	-0.000	0.000	-0.000	-0.000	-55.516

241.234	364.972	-110.939	0.000	-0.000	0.000
364.972	241.234	-110.939	0.000	-0.000	0.000
-110.938	-110.938	107.854	0.000	0.000	0.000
0.001	0.001	-0.001	134.909	0.000	0.000
0.001	0.001	-0.001	0.000	134.909	0.000
0.000	0.000	-0.000	0.000	-0.000	-61.869

247.584	358.616	-110.939	-0.000	0.000	-0.000
358.616	247.584	-110.939	-0.000	0.000	-0.000
-110.938	-110.938	107.854	-0.000	0.000	0.000
-0.001	-0.001	0.001	134.909	0.000	-0.000
-0.001	-0.001	0.001	-0.000	134.909	-0.000
-0.000	-0.000	0.000	-0.000	0.000	-61.869

164.751	303.366	306.857	0.000	0.000	-0.000
303.366	164.751	306.857	0.000	0.000	-0.000
306.857	306.857	130.410	0.000	0.000	0.000
0.000	-0.000	-0.000	-63.775	0.000	-0.000
0.000	0.000	-0.000	0.000	-63.775	-0.000
-1795363690.371	-1749153387.003	-1004294621.209	20571383.670	-15363907.294	41599658.402

-120887888.527	-109519558.058	-84321960.233	7339793.880	1138516.222	-6212752.586
303.366	164.751	306.857	0.000	0.000	-0.000
306.857	306.857	130.410	0.000	0.000	0.000
0.000	0.000	-0.000	-63.775	0.000	-0.000
-0.000	0.000	-0.000	0.000	-63.775	0.000
-173668120.604	-158718102.909	-92298541.212	2211730.495	-1246110.219	5314342.250

174284896.156	174877760.013	105606871.071	2744834.497	-2894147.666	1142657.612
303.366	164.751	306.857	-0.000	-0.000	0.000
306.857	306.857	130.410	-0.000	-0.000	0.000
-0.000	-0.000	0.000	-63.775	-0.000	0.000
0.000	-0.000	0.000	-0.000	-63.775	0.000
190359327.727	163428746.831	95996384.444	-333098.608	1741651.594	1176613.849

-11452941.989	-10440615.949	-8376158.016	832740.564	-11389.585	-726975.496
-16259824.156	-18528143.361	-10676536.340	348324.585	92554.143	-483998.130
306.858	306.858	130.411	0.000	0.000	-0.000
0.000	-0.000	-0.000	-63.775	0.000	0.000
-0.000	0.000	-0.000	0.000	-63.775	-0.000
-17882737.912	-16489407.010	-9600944.203	320466.052	59721.128	-118846.988

15749896.991	17235600.087	10625762.825	-320943.743	-261265.422	138017.006
12153878.626	11651873.135	8183164.588	-253758.856	199404.023	425326.136
306.856	306.856	130.409	-0.000	-0.000	-0.000
-0.000	0.000	0.000	-63.775	-0.000	-0.000
0.000	-0.000	0.000	-0.000	-63.775	-0.000
17896829.687	17248737.669	9473552.475	63440.450	239999.936	-1522980.373

1079.359	127.241	127.241	0.000	0.000	0.000
127.241	1079.359	127.241	0.000	0.000	0.000
127.241	127.241	1079.359	0.000	0.000	0.000
-0.000	-0.000	0.000	793.130	0.000	-0.000
-0.000	-0.000	0.000	0.000	793.130	-0.000
-0.000	0.000	-0.000	0.000	-0.000	793.130

1079.359	127.240	127.240	-0.000	-0.000	-0.000
127.240	1079.359	127.240	-0.000	-0.000	-0.000
127.240	127.240	1079.359	-0.000	-0.000	-0.000
-0.000	-0.000	-0.000	622.746	-0.000	-0.000
-0.000	-0.000	-0.000	-0.000	622.746	-0.000
-0.000	-0.000	-0.000	-0.000	-0.000	622.746

1079.362	127.241	127.241	0.000	0.000	0.000
127.241	1079.362	127.241	0.000	0.000	0.000
127.241	127.241	1079.362	0.000	0.000	0.000
0.000	0.001	0.001	622.746	0.000	0.000
0.001	0.000	0.001	0.000	622.746	0.000
0.001	0.001	0.000	0.000	0.000	622.746

1079.356	127.240	127.240	-0.000	-0.000	-0.000
127.240	1079.356	127.240	-0.000	-0.000	-0.000
127.240	127.240	1079.356	-0.000	-0.000	-0.000
-0.000	-0.001	-0.001	622.746	-0.000	-0.000
-0.001	-0.000	-0.001	-0.000	622.746	-0.000
-0.001	-0.001	-0.000	-0.000	-0.000	622.746

2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C

C 7

C-Fe 2

C-Ti 1

Fe 18

Fe-Ti 1

Ti 13

Implementation Information

Diatom Energy vs. Interatomic Spacing

Cohesive Energy vs. Interatomic Spacing

Crystal Structure Predictions

Elastic Constants Predictions

Phonon and Quasi-Harmonic Approximation Predictions

Band Structures, Density of States, and QHA Verification Plots

Thermodynamic Predictions

Free Surface Formation Energy Predictions

Stacking Fault Energy Predictions

Point Defect Formation Energy Predictions

Dislocation Monopole Structures

MD Solid Property Predictions

MD Liquid Property Predictions

MD Thermodynamic Predictions

463.491	342.744	269.870	-0.000	0.000	0.000
342.744	463.492	269.870	-0.000	0.000	-0.000
269.870	269.870	496.193	-0.000	0.000	0.000
-0.003	0.003	0.000	-1963.947	0.000	-0.000
-0.002	0.002	0.000	-0.000	-1963.947	-0.000
0.000	-0.000	-0.000	-0.000	0.000	114.030

552.028	254.207	269.870	-0.000	0.000	0.000
254.207	552.028	269.870	0.000	0.000	0.000
269.870	269.870	496.193	0.000	-0.000	0.000
0.003	-0.003	-0.000	-1963.947	-0.000	-0.000
0.002	-0.002	-0.000	0.000	-1963.947	-0.000
-0.000	0.000	0.000	0.000	-0.000	114.030

463.495	342.745	269.871	0.000	0.000	-0.000
342.745	463.495	269.871	0.000	0.000	-0.000
269.871	269.871	496.196	0.000	-0.000	-0.000
-0.029	0.058	0.008	-1963.946	0.000	-0.000
0.058	-0.029	0.008	0.000	-1963.946	-0.000
-0.000	0.000	-0.000	0.000	0.000	114.030

463.488	342.743	269.869	-0.000	-0.000	0.000
342.743	463.488	269.869	0.000	-0.000	0.000
269.869	269.869	496.189	-0.000	-0.000	0.000
0.029	-0.058	-0.008	-1963.946	-0.000	-0.000
-0.058	0.029	-0.008	-0.000	-1963.946	0.000
0.000	-0.000	0.000	-0.000	0.000	114.030

452.273	304.229	-72.915	0.000	-0.000	-0.000
304.229	452.273	-72.915	-0.000	-0.000	-0.000
-72.915	-72.915	126.682	-0.000	0.000	-0.000
0.000	0.000	-0.000	327.873	-0.000	0.000
0.000	0.000	-0.000	-0.000	327.873	0.000
0.000	0.000	-0.000	-0.000	-0.000	97.018

452.274	304.229	-72.915	0.000	0.000	-0.000
304.229	452.274	-72.915	-0.000	-0.000	0.000
-72.915	-72.915	126.682	-0.000	-0.000	0.000
0.000	0.000	-0.000	327.873	-0.000	0.000
0.000	0.000	-0.000	-0.000	327.873	-0.000
0.000	0.000	-0.000	-0.000	-0.000	97.018

452.277	304.230	-72.915	-0.000	-0.000	0.000
304.230	452.277	-72.915	-0.000	0.000	-0.000
-72.915	-72.915	126.683	-0.000	0.000	-0.000
0.002	0.002	-0.001	327.873	0.000	-0.000
0.002	0.002	-0.001	-0.000	327.873	0.000
0.000	0.000	-0.000	0.000	-0.000	97.018

452.269	304.229	-72.915	0.000	0.000	0.000
304.229	452.269	-72.915	0.000	-0.000	-0.000
-72.915	-72.915	126.682	0.000	0.000	-0.000
-0.002	-0.002	0.001	327.873	0.000	-0.000
-0.002	-0.002	0.001	0.000	327.873	-0.000
-0.000	-0.000	0.000	0.000	0.000	97.018

1052.893	-58.538	11.147	20.982	0.000	-0.000
9.784	984.332	11.005	-22.946	0.000	-0.002
10.380	10.380	57.124	0.000	0.000	-0.000
22.966	-22.949	0.010	279.117	0.000	-0.002
0.008	0.009	0.010	-0.000	279.117	22.956
0.008	0.008	0.010	0.000	22.944	487.351

1052.892	-58.538	11.147	20.982	0.000	0.000
9.791	984.291	10.984	-22.947	-0.000	0.002
10.380	10.380	57.124	-0.000	-0.000	0.000
22.949	-22.966	-0.010	279.117	-0.000	0.002
-0.008	-0.009	-0.010	0.000	279.117	22.960
-0.008	-0.008	-0.010	0.000	22.944	487.356