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.

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

Citation: Y.-K. Kim, H.-K. Kim, W.-S. Jung, and B.-J. Lee (2017), "Development and application of Ni-Ti and Ni-Al-Ti 2NN-MEAM interatomic potentials for Ni-base superalloys", Computational Materials Science, 139, 225-233. DOI: 10.1016/j.commatsci.2017.08.002.

Abstract: Interatomic potentials for the Ni-Ti and Ni-Al-Ti systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. The Ni-Ti binary potential reproduces fundamental materials properties (structural, elastic, thermodynamic, and thermal stability) of alloy systems in reasonable agreement with experiments, first-principles calculations and thermodynamic calculations. Atomistic simulations using the Ni-Al-Ti ternary potential validate that the potential can be applied successfully to atomic-scale investigations to clarify the effects of titanium on important materials phenomena (site preference in γ', γ-γ' phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys.

Related Models:
2003--Lee-B-J-Shim-J-H-Baskes-M-I--Al

2007--Silva-A-C-Agren-J-Clavaguera-Mora-M-T-et-al--Al-Ni

2009--Kim-Y-M-Kim-N-J-Lee-B-J--Mg-Al

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

2011--Ko-W-S-Shim-J-H-Lee-B-J--Al-H

2012--Dong-W-P-Kim-H-K-Ko-W-S-et-al--Co-Al

2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al

2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H

2015--Kim-Y-K-Jung-W-S-Lee-B-J--Ni-Al-Co

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

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

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

2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Hf

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

2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Nb

2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ta

2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ti

2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Zr

2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti
2007--Silva-A-C-Agren-J-Clavaguera-Mora-M-T-et-al--Al-Ni

2015--Kim-Y-K-Jung-W-S-Lee-B-J--Ni-Al-Co

2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti
2016--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Al-Ti

2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti
2003--Lee-B-J-Shim-J-H-Baskes-M-I--Ni

2003--Shim-J-H-Park-S-I-Cho-Y-W-Lee-B-J--Ni-W

2004--Lee-B-J-Shim-J-H--Cu-Ni

2007--Silva-A-C-Agren-J-Clavaguera-Mora-M-T-et-al--Al-Ni

2011--Ko-W-S-Shim-J-H-Lee-B-J--Ni-H

2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Ni

2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Ni-H

2015--Kim-Y-K-Jung-W-S-Lee-B-J--Ni-Al-Co

2015--Kim-Y-K-Jung-W-S-Lee-B-J--Ni-Co

2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Mn-Ni

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

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

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

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-Ni

2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti
2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Ti

2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-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

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

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-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
2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti
LAMMPS pair_style meam (2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1)

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
NiAlTi.meam
library.meam

Implementation Information

This page displays computed properties for the 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 implementation of the 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti potential. Computed values for other implementations can be seen by clicking on the links below:

2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1

Diatom Energy vs. Interatomic Spacing

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Download data

Click on plot to load interactive version

2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1/diatom_short

Cohesive Energy vs. Interatomic Spacing

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Select a composition:

Download data

Click on plot to load interactive version

2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1/EvsR.Al

Crystal Structure Predictions

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Select a composition:

Download raw data (including filtered results)

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

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A1--Cu--fcc	dynamic	-3.36	-3.36	4.0447	4.0447	4.0447	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.3444	-3.3444	2.8445	2.8445	9.4759	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.3305	-3.3305	2.8326	2.8326	4.7946	90.0	90.0	120.0
oqmd-1215037	box	-3.2724	-3.2724	2.7178	4.858	10.4584	90.0	90.0	90.0
mp-1245129	dynamic	-3.2687	-3.2687	11.7655	11.7875	12.637	91.5	90.5	100.9
mp-1245152	dynamic	-3.2664	-3.2664	11.5248	12.0182	12.495	91.6	90.6	95.3
mp-1244953	dynamic	-3.2635	-3.2635	12.0874	12.0894	12.301	75.7	84.4	84.6
mp-1245307	dynamic	-3.2613	-3.2613	11.7278	11.9352	12.3733	91.8	92.2	92.2
mp-1245067	dynamic	-3.2608	-3.2608	11.7041	12.0444	12.4401	92.9	93.0	98.4
oqmd-1214859	dynamic	-3.255	-3.255	6.9969	6.9969	6.9969	90.0	90.0	90.0
oqmd-1214859	box	-3.2525	-3.2525	7.002	7.002	7.002	90.0	90.0	90.0
A2--W--bcc	static	-3.2417	-3.2417	3.2269	3.2269	3.2269	90.0	90.0	90.0
A5--beta-Sn	static	-3.2367	-3.2367	5.1324	5.1324	2.6256	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.2332	-3.2332	2.6014	2.6014	2.6014	90.0	90.0	90.0
oqmd-1214770	box	-3.2302	-3.2302	9.9715	9.9715	9.9715	90.0	90.0	90.0
mp-1244953	box	-3.2225	-3.2225	11.965	12.0821	12.2811	86.0	80.2	86.7
mp-1245129	box	-3.2206	-3.2206	11.7134	12.0273	12.4595	93.5	91.6	96.6
mp-1245152	box	-3.2185	-3.2185	11.8906	12.0969	12.2052	91.8	91.6	95.8
mp-1245307	box	-3.2079	-3.2079	11.9876	12.1313	12.1372	90.2	92.6	94.3
A15--beta-W	static	-3.2034	-3.2034	5.1648	5.1648	5.1648	90.0	90.0	90.0
mp-1245067	box	-3.1979	-3.1979	11.9306	12.2383	12.2863	92.7	98.2	93.8
mp-1239196	box	-2.8656	-2.8656	3.6482	3.6482	14.5333	90.0	90.0	90.0
oqmd-1215928	box	-2.7159	-2.7159	4.5925	4.5925	4.8402	90.0	90.0	120.0
A5--beta-Sn	static	-2.4164	-2.4164	4.5947	4.5947	5.9199	90.0	90.0	90.0
A4--C--dc	dynamic	-2.4145	-2.4145	6.2978	6.2978	6.2978	90.0	90.0	90.0
A15--beta-W	static	-1.0264	-1.0264	8.1614	8.1614	8.1614	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-1217111	dynamic	-4.1727	-4.1727	4.0319	4.0319	16.1874	90.0	90.0	90.0
mp-1217111	box	-4.1546	-4.1546	4.0418	4.0418	16.2026	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	dynamic	-3.9361	-3.9361	5.6817	5.6817	5.6817	90.0	90.0	90.0
oqmd-1239581	static	-2.6363	-2.6363	10.6684	10.6684	10.6684	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-1229048	dynamic	-4.5199	-4.5199	3.0089	3.0089	13.0478	90.0	90.0	90.0
mp-1229048	box	-4.5164	-4.5164	3.0129	3.0129	13.0219	90.0	90.0	90.0
oqmd-425572	box	-3.8692	-3.8692	6.1841	6.1841	12.6522	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.3582	-4.3582	6.2226	6.2226	6.2226	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-18487	dynamic	-4.2162	-4.2162	4.0448	4.0448	24.175	90.0	90.0	90.0
oqmd-18195	dynamic	-4.2159	-4.2159	4.0431	12.0882	4.0461	90.0	90.0	90.0
oqmd-18195	box	-4.1976	-4.1976	4.0285	12.182	4.0712	90.0	90.0	90.0
mp-11809	box	-4.1952	-4.1952	4.0309	12.1805	4.0718	90.0	90.0	90.0
oqmd-18487	box	-4.1948	-4.1948	4.0508	4.0508	24.3801	90.0	90.0	90.0
mp-567705	box	-4.1928	-4.1928	4.052	4.052	24.3788	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.5658	-3.5658	6.3365	6.3365	6.3365	90.0	90.0	90.0
oqmd-1231523	box	-3.1699	-3.1699	5.6546	5.6546	4.7005	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-425601	dynamic	-4.3285	-4.3285	5.0227	5.0227	26.5138	90.0	90.0	120.0
oqmd-425601	box	-4.3242	-4.3242	5.0278	5.0278	26.5353	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-3.9484	-3.9484	3.811	3.811	3.811	90.0	90.0	90.0
oqmd-297529	dynamic	-3.9412	-3.9412	3.8109	3.8109	7.6414	90.0	90.0	90.0
oqmd-319958	dynamic	-3.9196	-3.9196	5.3642	5.3642	4.4677	90.0	90.0	120.0
oqmd-319958	box	-3.9195	-3.9195	5.3626	5.3626	4.4697	90.0	90.0	120.0
oqmd-10517	dynamic	-3.8876	-3.8876	6.7701	7.4451	4.7026	90.0	90.0	90.0
mp-622209	box	-3.8607	-3.8607	6.5789	7.5221	4.8078	90.0	90.0	90.0
oqmd-10517	box	-3.8603	-3.8603	6.5839	7.5337	4.7969	90.0	90.0	90.0
D0_3--BiF3	static	-3.7918	-3.7918	6.0773	6.0773	6.0773	90.0	90.0	90.0
A15--Cr3Si	box	-3.7601	-3.7601	4.8668	4.8668	4.8668	90.0	90.0	90.0
A15--Cr3Si	static	-0.9672	-0.9672	8.1577	8.1577	8.1577	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-18699	dynamic	-4.2399	-4.2399	4.0569	4.0569	4.9042	90.0	90.0	120.0
oqmd-18699	box	-4.1986	-4.1986	4.0128	4.0128	4.9974	90.0	90.0	120.0
mp-1057	box	-4.1957	-4.1957	4.0129	4.0129	4.9997	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-16514	dynamic	-4.5435	-4.5435	5.4776	8.2265	4.1341	90.0	90.0	90.0
oqmd-10518	box	-4.541	-4.541	5.4743	8.2508	4.1254	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-542915	dynamic	-4.0651	-4.0651	4.0375	4.0375	8.0497	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.0613	-4.0613	4.0341	4.0341	4.0341	90.0	90.0	90.0
oqmd-323620	dynamic	-4.0549	-4.0549	5.6988	5.6988	4.6512	90.0	90.0	120.0
oqmd-323620	box	-4.0516	-4.0516	5.694	5.694	4.6748	90.0	90.0	120.0
mp-1217027	dynamic	-4.0023	-4.0023	2.8821	4.664	4.9109	90.0	90.0	90.0
mp-1217027	box	-3.9996	-3.9996	2.8736	4.6707	4.9182	90.0	90.0	90.0
D0_3--BiF3	static	-3.9248	-3.9248	6.4112	6.4112	6.4112	90.0	90.0	90.0
A15--Cr3Si	static	-3.9154	-3.9154	5.1267	5.1267	5.1267	90.0	90.0	90.0
D0_3--BiF3	static	-1.0891	-1.0891	9.9666	9.9666	9.9666	90.0	90.0	90.0
A15--Cr3Si	static	-1.0811	-1.0811	8.1392	8.1392	8.1392	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-1208324	box	-4.1169	-4.1169	6.2405	6.2405	18.1425	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-753883	dynamic	-4.5899	-4.5899	7.6376	7.6376	4.6369	90.0	90.0	120.0
oqmd-753883	box	-4.5668	-4.5668	7.6937	7.6937	4.6027	90.0	90.0	120.0
oqmd-753871	dynamic	-4.4758	-4.4758	7.5868	7.5868	4.707	90.0	90.0	120.0
oqmd-753871	box	-4.4722	-4.4722	7.5989	7.5989	4.7143	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-1228713	dynamic	-4.5101	-4.5101	3.5644	3.5644	17.5566	90.0	90.0	90.0
mp-1228713	box	-4.5067	-4.5067	3.5728	3.5728	17.4308	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-10519	dynamic	-4.3354	-4.3354	11.4492	11.4492	11.4492	90.0	90.0	90.0
mp-16515	box	-4.29	-4.29	11.4317	11.4317	11.4317	90.0	90.0	90.0
oqmd-10519	box	-4.2894	-4.2894	11.4318	11.4318	11.4318	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-1217092	dynamic	-4.2869	-4.2869	4.0425	4.0514	8.0617	90.0	90.0	90.0
mp-1217081	dynamic	-4.2822	-4.2822	4.0265	4.0265	8.1323	90.0	90.0	90.0
mp-1217081	box	-4.2804	-4.2804	4.0312	4.0312	8.1335	90.0	90.0	90.0
mp-1217092	box	-4.273	-4.273	4.0276	4.067	8.1233	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	-4.5307	-4.5307	2.8771	2.8771	2.8771	90.0	90.0	90.0
oqmd-1217542	box	-4.5305	-4.5305	4.0692	2.8767	4.0691	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-4.2562	-4.2562	4.755	4.755	4.755	90.0	90.0	90.0
oqmd-325571	dynamic	-4.2148	-4.2148	2.7393	2.7393	11.8628	90.0	90.0	120.0
mp-1228854	box	-4.2113	-4.2113	4.672	2.8786	4.1055	90.0	110.5	90.0
oqmd-1228008	dynamic	-4.1691	-4.1691	2.693	2.693	4.0864	90.0	90.0	120.0
oqmd-1224522	box	-3.67	-3.67	4.1409	4.1409	4.8157	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-3.1764	-3.1764	5.56	5.56	5.56	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-1025044	box	-4.5501	-4.5501	4.0084	4.0084	4.9315	90.0	90.0	120.0
C1--CaF2--fluorite	static	-3.9352	-3.9352	5.5449	5.5449	5.5449	90.0	90.0	90.0
oqmd-1239580	static	-2.7867	-2.7867	11.093	11.093	11.093	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	dynamic	-4.9189	-4.9189	5.8005	5.8005	5.8005	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.0213	-1.0213	9.9651	9.9651	9.9651	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-1183232	dynamic	-4.6155	-4.6155	5.0377	5.0377	4.1214	90.0	90.0	120.0
mp-1183232	box	-4.6141	-4.6141	5.0386	5.0386	4.1195	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-4.6138	-4.6138	3.57	3.57	3.57	90.0	90.0	90.0
oqmd-318597	box	-4.6134	-4.6134	5.039	5.039	4.119	90.0	90.0	120.0
oqmd-298875	dynamic	-4.6088	-4.6088	3.512	3.512	7.3587	90.0	90.0	90.0
oqmd-298875	box	-4.5604	-4.5604	4.1787	4.1787	5.1784	90.0	90.0	90.0
D0_3--BiF3	static	-4.5411	-4.5411	5.6374	5.6374	5.6374	90.0	90.0	90.0
A15--Cr3Si	static	-4.4279	-4.4279	4.5175	4.5175	4.5175	90.0	90.0	90.0
A15--Cr3Si	box	-0.7864	-0.7864	8.1637	8.1637	8.1637	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	-4.679	-4.679	6.2266	6.2266	6.2266	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-753881	dynamic	-4.5406	-4.5406	5.0003	4.6351	5.7076	90.0	90.0	90.0
oqmd-1217571	dynamic	-4.52	-4.52	4.6336	2.8736	4.9746	90.0	90.0	90.0
oqmd-753881	box	-4.5126	-4.5126	5.0416	4.6733	5.6665	90.0	90.0	90.0
oqmd-1217571	box	-4.5097	-4.5097	4.6438	2.844	4.9973	90.0	90.0	90.0
L1_0--AuCu	dynamic	-4.5016	-4.5016	2.8414	2.8414	4.0995	90.0	90.0	90.0
oqmd-753889	dynamic	-4.4725	-4.4725	4.665	11.4091	5.0066	90.0	90.0	90.0
oqmd-753894	dynamic	-4.4688	-4.4688	4.6577	8.5846	4.9899	90.0	90.0	90.0
oqmd-753872	dynamic	-4.4653	-4.4653	4.6495	8.5669	4.9996	90.0	90.0	90.0
oqmd-753874	dynamic	-4.4561	-4.4561	4.6668	11.4185	4.9843	90.0	90.0	90.0
mp-1217008	dynamic	-4.449	-4.449	2.9155	2.9155	4.5551	90.0	90.0	120.0
oqmd-753875	dynamic	-4.4469	-4.4469	4.6682	14.3011	4.9823	90.0	90.0	90.0
oqmd-753872	box	-4.4453	-4.4453	4.641	8.5722	5.0401	90.0	90.0	90.0
oqmd-753874	box	-4.4443	-4.4443	4.6704	11.4702	4.9646	90.0	90.0	90.0
oqmd-753880	dynamic	-4.4439	-4.4439	5.7388	5.7388	4.6747	90.0	90.0	120.0
oqmd-327581	box	-4.4419	-4.4419	2.9108	2.9108	13.7216	90.0	90.0	120.0
oqmd-753880	box	-4.4409	-4.4409	5.7394	5.7394	4.6678	90.0	90.0	120.0
oqmd-753898	dynamic	-4.4374	-4.4374	4.6716	5.7416	4.9776	90.0	90.0	90.0
oqmd-753870	dynamic	-4.4365	-4.4365	5.7626	4.6796	7.5865	90.0	100.9	90.0
oqmd-753878	dynamic	-4.4364	-4.4364	4.6779	14.1889	5.0212	90.0	90.0	90.0
oqmd-753875	box	-4.4324	-4.4324	4.6739	14.2941	4.9999	90.0	90.0	90.0
oqmd-753888	dynamic	-4.43	-4.43	5.6765	5.0012	4.7105	90.0	90.0	90.0
oqmd-753889	box	-4.4215	-4.4215	4.6313	11.3077	5.0799	90.0	90.0	90.0
oqmd-753894	box	-4.4208	-4.4208	4.6331	8.652	5.0221	90.0	90.0	90.0
oqmd-753873	dynamic	-4.41	-4.41	4.6551	5.6977	10.0477	90.0	90.0	90.0
oqmd-753878	box	-4.4043	-4.4043	4.6852	14.279	4.9815	90.0	90.0	90.0
oqmd-753868	dynamic	-4.3982	-4.3982	5.7573	14.9287	4.6956	90.0	90.0	90.0
oqmd-753870	box	-4.3944	-4.3944	5.8679	4.6791	7.4411	90.0	101.2	90.0
oqmd-753873	box	-4.3878	-4.3878	4.6628	5.6608	10.1511	90.0	90.0	90.0
oqmd-753897	dynamic	-4.3846	-4.3846	5.7547	4.7013	7.5438	90.0	101.0	90.0
oqmd-753888	box	-4.3762	-4.3762	5.7084	4.9394	4.7544	90.0	90.0	90.0
B2--CsCl	static	-4.375	-4.375	3.2332	3.2332	3.2332	90.0	90.0	90.0
oqmd-753876	dynamic	-4.3747	-4.3747	5.6861	4.6914	7.6825	90.0	100.4	90.0
oqmd-753876	box	-4.3538	-4.3538	5.6733	4.7027	7.6296	90.0	100.3	90.0
oqmd-753897	box	-4.3393	-4.3393	5.6975	4.7464	7.5631	90.0	100.9	90.0
oqmd-753868	box	-4.3107	-4.3107	5.9737	14.2557	4.7121	90.0	90.0	90.0
oqmd-753882	dynamic	-4.2852	-4.2852	2.8393	4.6691	10.1401	90.0	90.0	90.0
oqmd-753882	box	-4.268	-4.268	2.8165	4.6793	10.1513	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.6125	-3.6125	5.4983	5.4983	5.4983	90.0	90.0	90.0
oqmd-1224551	box	-3.2582	-3.2582	4.6721	4.6721	5.3658	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-2.6391	-2.6391	6.1436	6.1436	6.1436	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-753879	dynamic	-4.6956	-4.6956	8.5634	5.0283	4.6674	90.0	90.0	90.0
oqmd-753869	dynamic	-4.6703	-4.6703	4.6685	8.7056	4.9614	90.0	90.0	90.0
oqmd-753879	box	-4.6675	-4.6675	8.7327	4.9162	4.723	90.0	90.0	90.0
oqmd-753869	box	-4.6418	-4.6418	4.6331	8.7817	4.9841	90.0	90.0	90.0
oqmd-753892	box	-4.6371	-4.6371	5.067	5.067	4.6107	90.0	90.0	120.0
oqmd-753893	dynamic	-4.589	-4.589	7.6572	4.6742	11.5117	90.0	100.6	90.0
oqmd-753885	box	-4.5777	-4.5777	2.8116	4.6603	15.3249	90.0	90.0	90.0
oqmd-753893	box	-4.5766	-4.5766	7.5926	4.6818	11.5796	90.0	100.8	90.0
C1--CaF2--fluorite	dynamic	-4.4052	-4.4052	6.1416	6.1416	6.1416	90.0	90.0	90.0
mp-1008753	dynamic	-4.178	-4.178	6.1918	6.1918	6.1918	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.0902	-0.0902	11.4511	11.4511	11.4511	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-10598	dynamic	-4.7757	-4.7757	5.8046	5.8046	4.6546	90.0	90.0	120.0
mp-1823	box	-4.7751	-4.7751	5.8017	5.8017	4.6552	90.0	90.0	120.0
oqmd-753887	box	-4.7749	-4.7749	5.8012	5.8012	4.6553	90.0	90.0	120.0
A15--Cr3Si	dynamic	-4.7651	-4.7651	5.1323	5.1323	5.1323	90.0	90.0	90.0
oqmd-753899	dynamic	-4.743	-4.743	4.6426	5.6971	5.1317	90.0	90.0	90.0
oqmd-753899	box	-4.7405	-4.7405	4.6502	5.6878	5.1293	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.7326	-4.7326	4.0807	4.0807	4.0807	90.0	90.0	90.0
oqmd-302536	dynamic	-4.7033	-4.7033	4.0298	4.0298	8.367	90.0	90.0	90.0
D0_3--BiF3	static	-4.6688	-4.6688	6.4395	6.4395	6.4395	90.0	90.0	90.0
mp-1217072	box	-4.6552	-4.6552	2.9333	2.9333	9.2054	90.0	90.0	120.0
A15--Cr3Si	box	-0.3753	-0.3753	8.8941	8.8941	8.8941	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-753884	dynamic	-4.7314	-4.7314	5.0451	5.0451	4.6689	90.0	90.0	120.0
oqmd-753884	box	-4.7313	-4.7313	5.044	5.044	4.6692	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)
A1--Cu--fcc	dynamic	-4.45	-4.45	3.5214	3.5214	3.5214	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-4.4395	-4.4395	2.4871	2.4871	8.1581	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-4.4293	-4.4293	2.4844	2.4844	4.0914	90.0	90.0	120.0
oqmd-1215262	box	-4.4286	-4.4286	2.4788	4.3125	4.0922	90.0	90.0	90.0
oqmd-1214906	dynamic	-4.3108	-4.3108	6.0844	6.0844	6.0844	90.0	90.0	90.0
oqmd-1214906	box	-4.3103	-4.3103	6.0835	6.0835	6.0835	90.0	90.0	90.0
A2--W--bcc	box	-4.2893	-4.2893	2.7945	2.7945	2.7945	90.0	90.0	90.0
oqmd-1214817	dynamic	-4.2868	-4.2868	8.6488	8.6488	8.6488	90.0	90.0	90.0
oqmd-1214817	box	-4.2822	-4.2822	8.6465	8.6465	8.6465	90.0	90.0	90.0
A15--beta-W	static	-4.204	-4.204	4.4839	4.4839	4.4839	90.0	90.0	90.0
oqmd-1215084	box	-4.1904	-4.1904	2.447	4.228	8.9861	90.0	90.0	90.0
oqmd-1214728	box	-4.0382	-4.0382	2.4217	2.4217	8.4193	90.0	90.0	90.0
A5--beta-Sn	static	-3.9811	-3.9811	4.5073	4.5073	2.378	90.0	90.0	90.0
mp-1014111	static	-3.9172	-3.9172	2.4809	2.4809	13.2384	89.1	88.8	60.0
mp-1014111	box	-3.9172	-3.9172	2.4809	2.4809	13.2383	89.1	88.8	60.0
mp-1094136	box	-3.8283	-3.8283	2.4357	4.2186	15.2432	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.7864	-3.7864	2.3551	2.3551	2.3551	90.0	90.0	90.0
oqmd-1215975	box	-3.2476	-3.2476	4.0109	4.0109	4.4819	90.0	90.0	120.0
A4--C--dc	static	-3.0296	-3.0296	5.4317	5.4317	5.4317	90.0	90.0	90.0
A15--beta-W	box	-0.7769	-0.7769	8.164	8.164	8.164	90.0	90.0	90.0
A2--W--bcc	box	-0.6871	-0.6871	4.9886	4.9886	4.9886	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	-4.1975	-4.1975	5.585	5.585	5.585	90.0	90.0	90.0
oqmd-1234060	box	-3.5478	-3.5478	4.7857	4.7857	4.3124	90.0	90.0	90.0
C1--CaF2--fluorite	box	-1.138	-1.138	9.977	9.977	9.977	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-428138	box	-4.7239	-4.7239	6.5075	6.5075	12.1622	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-321895	dynamic	-4.8867	-4.8867	5.0736	5.0736	4.1792	90.0	90.0	120.0
oqmd-5776	dynamic	-4.8853	-4.8853	5.0796	5.0796	8.3303	90.0	90.0	120.0
oqmd-321895	box	-4.885	-4.885	5.079	5.079	4.1749	90.0	90.0	120.0
oqmd-5776	box	-4.8844	-4.8844	5.0831	5.0831	8.3235	90.0	90.0	120.0
mp-1409	box	-4.8842	-4.8842	5.0837	5.0837	8.3225	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-4.8838	-4.8838	3.5958	3.5958	3.5958	90.0	90.0	90.0
oqmd-297560	dynamic	-4.8634	-4.8634	3.547	3.547	7.4076	90.0	90.0	90.0
D0_3--BiF3	static	-4.7605	-4.7605	5.7219	5.7219	5.7219	90.0	90.0	90.0
A15--Cr3Si	static	-4.611	-4.611	4.5878	4.5878	4.5878	90.0	90.0	90.0
A15--Cr3Si	static	-1.0988	-1.0988	8.1626	8.1626	8.1626	90.0	90.0	90.0
D0_3--BiF3	static	-0.945	-0.945	9.9613	9.9613	9.9613	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-755035	dynamic	-4.9016	-4.9016	7.3145	7.3145	4.2554	90.0	90.0	120.0
oqmd-755035	box	-4.8872	-4.8872	7.2191	7.2191	4.3108	90.0	90.0	120.0
oqmd-755023	box	-4.7054	-4.7054	7.2009	7.2009	4.3915	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-1216809	box	-4.4236	-4.4236	2.6117	2.6117	30.5874	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-567653	dynamic	-4.959	-4.959	11.2114	11.2114	4.9119	90.0	90.0	120.0
mp-567653	box	-4.9115	-4.9115	11.1405	11.1405	4.974	90.0	90.0	120.0
oqmd-17840	box	-4.9115	-4.9115	11.1442	11.1442	4.9717	90.0	90.0	120.0
oqmd-108020	box	-4.7164	-4.7164	8.0889	8.0889	10.0449	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-1048	dynamic	-5.0212	-5.0212	2.7867	4.1787	4.5857	90.0	98.6	90.0
B2--CsCl	dynamic	-5.012	-5.012	2.9676	2.9676	2.9676	90.0	90.0	90.0
mp-998945	box	-5.0115	-5.0115	4.1968	4.1977	2.9671	90.0	90.0	90.0
mp-1067475	box	-5.0057	-5.0057	4.1994	4.2044	2.9623	90.0	90.0	90.0
oqmd-107703	box	-4.9934	-4.9934	2.8129	4.1547	4.6201	90.0	100.3	90.0
mp-1048	box	-4.9911	-4.9911	2.8216	4.1437	4.6373	90.0	101.2	90.0
mp-640189	box	-4.9833	-4.9833	2.7722	4.5605	12.6366	90.5	90.4	97.6
mp-1179013	box	-4.9825	-4.9825	2.7801	4.5757	12.5907	90.2	90.1	98.3
oqmd-19362	box	-4.9719	-4.9719	2.8011	4.5854	12.5449	90.1	90.2	99.1
mp-1067248	box	-4.9644	-4.9644	2.8132	9.1445	4.1439	90.0	90.0	90.0
mp-1190013	box	-4.9627	-4.9627	5.9205	5.9205	12.0637	90.0	90.0	90.0
mp-603347	box	-4.9615	-4.9615	4.2157	2.9246	4.2801	90.0	90.0	90.0
mp-2716	box	-4.9607	-4.9607	7.2763	7.2763	5.1788	90.0	90.0	120.0
oqmd-103847	box	-4.9587	-4.9587	7.273	7.273	5.1851	90.0	90.0	120.0
oqmd-19426	box	-4.9517	-4.9517	7.2801	7.2801	5.1809	90.0	90.0	120.0
mp-597	box	-4.9486	-4.9486	7.2807	7.2807	5.1838	90.0	90.0	120.0
oqmd-20433	box	-4.946	-4.946	2.9004	4.2165	4.3313	90.0	91.8	90.0
mp-1189328	box	-4.9426	-4.9426	5.1692	7.2892	7.2932	119.9	90.0	90.1
oqmd-755024	dynamic	-4.8863	-4.8863	4.1241	7.5259	5.173	90.0	90.0	90.0
oqmd-755041	dynamic	-4.8685	-4.8685	4.2008	11.5288	4.4622	90.0	90.0	90.0
oqmd-755027	dynamic	-4.867	-4.867	4.1644	14.7836	4.4077	90.0	90.0	90.0
oqmd-755027	box	-4.849	-4.849	4.2206	14.3308	4.4487	90.0	90.0	90.0
oqmd-755025	box	-4.8464	-4.8464	4.2141	6.1666	8.2658	90.0	90.0	90.0
oqmd-755041	box	-4.8281	-4.8281	4.2758	11.1004	4.5227	90.0	90.0	90.0
oqmd-755034	dynamic	-4.8214	-4.8214	3.4199	4.0079	7.8957	90.0	90.0	90.0
oqmd-755040	box	-4.7937	-4.7937	5.8131	4.321	4.29	90.0	90.0	90.0
oqmd-755028	dynamic	-4.7866	-4.7866	5.3882	4.2015	7.6586	90.0	109.4	90.0
oqmd-755034	box	-4.7129	-4.7129	3.0074	4.2105	8.6826	90.0	90.0	90.0
oqmd-755030	box	-4.6904	-4.6904	4.4093	13.4494	4.6046	90.0	90.0	90.0
oqmd-755046	box	-4.6766	-4.6766	4.3768	7.9838	4.6785	90.0	90.0	90.0
oqmd-755026	box	-4.6706	-4.6706	4.3983	10.2538	4.841	90.0	90.0	90.0
oqmd-755024	box	-4.6695	-4.6695	4.3785	7.9307	4.7058	90.0	90.0	90.0
oqmd-755050	box	-4.6496	-4.6496	4.2869	5.7301	4.4474	90.0	90.0	90.0
oqmd-755022	box	-4.5968	-4.5968	5.7003	4.3925	6.7297	90.0	102.2	90.0
oqmd-325587	box	-4.595	-4.595	2.7854	2.7854	12.1838	90.0	90.0	120.0
oqmd-755020	box	-4.5945	-4.5945	5.6187	13.3106	4.4046	90.0	90.0	90.0
oqmd-755028	box	-4.5916	-4.5916	5.3896	4.4508	7.0464	90.0	101.1	90.0
oqmd-1230574	box	-4.5893	-4.5893	2.7829	2.7829	4.0692	90.0	90.0	120.0
oqmd-755032	box	-4.56	-4.56	5.3949	5.3949	4.3554	90.0	90.0	120.0
mp-1216890	box	-4.4945	-4.4945	4.4615	4.4615	4.8353	90.0	90.0	120.0
B1--NaCl--rock-salt	static	-4.1337	-4.1337	4.8696	4.8696	4.8696	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.5995	-3.5995	5.7712	5.7712	5.7712	90.0	90.0	90.0
oqmd-1227088	box	-3.4085	-3.4085	3.8769	3.8769	5.7404	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-3.2904	-3.2904	5.3142	5.3142	5.3142	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-3.0075	-3.0075	5.9978	5.9978	5.9978	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-2.0541	-2.0541	7.0439	7.0439	7.0439	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	-5.021	-5.021	5.735	5.735	5.735	90.0	90.0	90.0
mp-1808	dynamic	-4.9964	-4.9964	11.2042	11.2042	11.2042	90.0	90.0	90.0
mp-1808	box	-4.9941	-4.9941	11.1988	11.1988	11.1988	90.0	90.0	90.0
oqmd-3230	box	-4.994	-4.994	11.1986	11.1986	11.1986	90.0	90.0	90.0
oqmd-755037	dynamic	-4.9144	-4.9144	3.0322	13.2154	4.3647	90.0	90.0	90.0
oqmd-755045	dynamic	-4.8107	-4.8107	7.6481	4.3286	10.7312	90.0	91.3	90.0
oqmd-755021	dynamic	-4.7686	-4.7686	4.1975	7.9818	5.3582	90.0	90.0	90.0
oqmd-755045	box	-4.7405	-4.7405	7.4662	4.3668	10.9684	90.0	90.7	90.0
oqmd-755021	box	-4.7355	-4.7355	4.3862	8.2844	4.8946	90.0	90.0	90.0
oqmd-755031	box	-4.7287	-4.7287	8.0794	4.8673	4.5383	90.0	90.0	90.0
oqmd-755037	box	-4.6989	-4.6989	2.8225	14.1318	4.5121	90.0	90.0	90.0
oqmd-755044	box	-4.6892	-4.6892	4.9276	4.9276	4.2594	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-318628	static	-4.8974	-4.8974	5.684	5.684	4.4061	90.0	90.0	120.0
oqmd-318628	box	-4.896	-4.896	5.689	5.689	4.412	90.0	90.0	120.0
A15--Cr3Si	dynamic	-4.8956	-4.8956	4.9769	4.9769	4.9769	90.0	90.0	90.0
D0_3--BiF3	dynamic	-4.8924	-4.8924	6.2554	6.2554	6.2554	90.0	90.0	90.0
L1_2--AuCu3	static	-4.841	-4.841	3.9557	3.9557	3.9557	90.0	90.0	90.0
oqmd-755051	box	-4.764	-4.764	4.5501	5.3711	5.0737	90.0	90.0	90.0
A15--Cr3Si	box	-0.3438	-0.3438	8.9111	8.9111	8.9111	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-755036	box	-4.7601	-4.7601	4.9884	4.9884	4.5537	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)
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
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	box	-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	-4.7449	-4.7449	11.9536	12.0631	12.525	89.5	88.6	88.5
mp-1245006	dynamic	-4.7348	-4.7348	12.084	12.1998	12.2436	94.2	90.9	91.6
mp-1245164	dynamic	-4.7323	-4.7323	12.2018	12.2033	12.4182	82.8	82.1	82.4
oqmd-9315	dynamic	-4.7291	-4.7291	4.6611	4.6611	2.8299	90.0	90.0	120.0
mp-1244924	dynamic	-4.7108	-4.7108	11.4521	12.3136	12.931	92.0	90.1	93.5
mp-1245170	dynamic	-4.7095	-4.7095	11.9191	12.0675	12.6745	92.0	93.7	92.9
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	-3.4179	-3.4179	4.5215	4.5215	4.9746	90.0	90.0	120.0
A4--C--dc	box	-2.6084	-2.6084	5.8457	5.8457	5.8457	90.0	90.0	90.0
A15--beta-W	box	-0.3019	-0.3019	8.9263	8.9263	8.9263	90.0	90.0	90.0
A5--beta-Sn	static	-0.0	-0.0	9.6421	9.6421	5.3031	90.0	90.0	90.0
A7--alpha-As	static	-0.0	-0.0	7.4701	7.4701	20.7444	90.0	90.0	120.0
A4--C--dc	static	-0.0	-0.0	11.547	11.547	11.547	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:

114.331	61.914	61.914	-0.0	-0.0	-0.0
61.914	114.331	61.914	-0.0	-0.0	-0.0
61.914	61.914	114.331	-0.0	-0.0	-0.0
-0.0	0.0	0.0	31.565	0.0	-0.0
0.0	-0.0	0.0	-0.0	31.565	-0.0
0.0	0.0	-0.0	-0.0	-0.0	31.565

1922.996	1983.793	1983.793	0.0	0.0	0.0
1983.793	1922.996	1983.793	0.0	0.0	0.0
1983.793	1983.793	1922.996	0.0	0.0	0.0
-0.002	-0.001	-0.001	986.82	0.0	0.0
-0.001	-0.002	-0.001	0.0	986.82	-0.0
-0.001	-0.001	-0.002	-0.0	-0.0	986.82

1928.6	1980.997	1980.997	-0.0	0.0	-0.0
1980.997	1928.6	1980.997	0.0	-0.0	-0.0
1980.997	1980.997	1928.6	-0.0	-0.0	-0.0
0.002	0.001	0.001	986.82	-0.0	0.0
0.001	0.002	0.001	-0.0	986.82	-0.0
0.001	0.001	0.002	0.0	0.0	986.82

1924.331	1983.099	1983.099	-0.0	-0.0	0.0
1983.099	1924.331	1983.099	0.0	-0.0	0.0
1983.099	1983.099	1924.331	-0.0	-0.0	0.0
-0.018	-0.006	-0.005	986.821	0.0	-0.0
-0.006	-0.018	-0.005	0.0	986.821	-0.0
-0.006	-0.005	-0.018	0.0	-0.0	986.821

1924.632	1983.008	1983.008	-0.0	-0.0	-0.0
1983.008	1924.632	1983.008	-0.0	-0.0	-0.0
1983.008	1983.008	1924.632	-0.0	-0.0	-0.0
0.018	0.006	0.005	986.821	-0.0	-0.0
0.006	0.018	0.005	-0.0	986.821	-0.0
0.006	0.005	0.018	-0.0	0.0	986.821

1937.298	1976.347	1976.347	0.0	-0.0	0.0
1976.347	1937.298	1976.347	0.0	0.0	0.0
1976.347	1976.347	1937.298	0.0	0.0	0.0
-0.107	-0.091	-0.089	986.806	-0.0	0.0
-0.091	-0.107	-0.089	-0.0	986.806	0.0
-0.091	-0.089	-0.107	-0.0	0.0	986.806

114.33	61.914	61.914	0.0	0.0	0.0
61.914	114.33	61.914	0.0	0.0	0.0
61.914	61.914	114.33	0.0	-0.0	0.0
0.0	-0.0	-0.0	31.565	0.0	0.0
-0.0	0.0	-0.0	0.0	31.565	0.0
-0.0	-0.0	0.0	0.0	-0.0	31.565

124.137	47.002	47.002	-0.0	-0.0	-0.0
47.002	124.137	47.002	-0.0	-0.0	0.0
47.002	47.002	124.137	-0.0	0.0	-0.0
-0.0	-0.0	0.0	-23.563	-0.0	0.0
-0.0	0.0	-0.0	-0.0	-23.563	-0.0
-0.0	0.0	-0.0	-0.0	-0.0	-23.563

124.138	47.002	47.002	-0.0	-0.0	-0.0
47.002	124.138	47.002	-0.0	-0.0	-0.0
47.002	47.002	124.138	-0.0	-0.0	-0.0
-0.0	0.0	-0.0	-23.563	0.0	0.0
0.0	-0.0	-0.0	-0.0	-23.563	-0.0
0.0	-0.0	-0.0	-0.0	0.0	-23.563

1914.006	1988.59	1988.59	-0.0	0.0	-0.0
1988.59	1914.006	1988.59	-0.0	-0.0	-0.0
1988.59	1988.59	1914.006	-0.0	-0.0	-0.0
0.107	0.091	0.089	986.806	0.0	-0.0
0.091	0.107	0.089	0.0	986.806	-0.0
0.091	0.089	0.107	0.0	0.0	986.806

26.016	100.15	100.15	-0.0	0.0	0.0
100.15	26.016	100.15	0.0	0.0	-0.0
100.15	100.15	26.016	-0.0	0.0	-0.0
0.0	-0.0	0.0	31.2	0.0	-0.0
-0.0	0.0	0.0	0.0	31.2	-0.0
-0.0	0.0	0.0	0.0	0.0	31.2

26.017	100.15	100.15	0.0	0.0	-0.0
100.15	26.017	100.15	-0.0	0.0	-0.0
100.15	100.15	26.017	-0.0	0.0	0.0
0.0	-0.0	0.0	31.2	0.0	-0.0
-0.0	0.0	0.0	-0.0	31.2	-0.0
-0.0	0.0	0.0	0.0	0.0	31.2

124.577	60.201	53.676	0.0	0.0	-0.0
60.041	124.737	53.676	-0.0	0.0	-0.0
53.676	53.676	123.296	0.0	0.0	-0.0
-0.0	0.0	-0.0	27.289	0.0	-0.0
-0.0	0.0	-0.0	0.0	27.289	-0.0
-0.0	0.0	-0.0	0.0	0.0	32.348

124.738	60.041	53.676	-0.0	0.0	-0.0
60.041	124.738	53.676	-0.0	0.0	-0.0
53.676	53.676	123.297	-0.0	0.0	-0.0
-0.0	-0.0	0.0	27.289	0.0	-0.0
-0.0	-0.0	0.0	0.0	27.289	-0.0
-0.0	0.0	0.0	0.0	0.0	32.348

124.554	60.223	53.676	-0.0	-0.0	0.0
60.201	124.577	53.676	-0.0	-0.0	0.0
53.676	53.676	123.296	-0.0	-0.0	-0.0
0.0	0.0	-0.0	27.289	-0.0	0.0
0.0	0.0	-0.0	0.0	27.289	0.0
0.0	-0.0	-0.0	0.0	-0.0	32.348

128.771	59.967	49.767	-0.0	0.0	-0.0
59.967	128.771	49.767	0.0	0.0	0.0
49.767	49.767	124.476	0.0	0.0	-0.0
0.0	0.0	0.0	26.802	0.0	-0.0
0.0	0.0	0.0	-0.0	26.802	-0.0
-0.0	0.0	0.0	0.0	0.0	34.528

128.771	59.967	49.768	-0.0	0.0	-0.0
59.967	128.771	49.768	-0.0	0.0	0.0
49.768	49.768	124.476	-0.0	0.0	-0.0
-0.0	-0.0	0.0	26.802	0.0	0.0
-0.0	-0.0	0.0	-0.0	26.802	0.0
-0.0	0.0	0.0	0.0	0.0	34.402

128.77	59.967	49.767	-0.0	-0.0	0.0
59.841	128.896	49.767	0.0	-0.0	-0.0
49.767	49.767	124.475	-0.0	-0.0	0.0
0.0	0.0	-0.0	26.802	-0.0	0.0
0.0	0.0	-0.0	-0.0	26.802	-0.0
0.0	-0.0	-0.0	0.0	-0.0	34.402

20.509	19.97	19.97	-0.0	0.0	0.0
19.97	20.509	19.97	-0.0	-0.0	0.0
19.97	19.97	20.509	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	0.984	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	0.984	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	0.984

76.213	27.477	241.974	0.0	0.0	-0.0
27.477	76.213	241.974	0.0	0.0	-0.0
241.973	241.973	1696.312	0.0	-0.0	0.0
-0.0	0.0	-0.0	130.179	0.0	-0.0
0.0	-0.0	-0.0	0.0	130.179	-0.0
0.0	-0.0	-0.0	0.0	0.0	0.313

76.213	27.476	241.973	0.0	0.0	-0.0
27.476	76.213	241.973	0.0	0.0	-0.0
241.97	241.97	1696.287	-0.0	-0.0	0.0
-0.002	0.002	-0.001	130.179	-0.0	0.0
0.002	-0.002	-0.001	-0.0	130.179	-0.0
-0.0	-0.0	-0.0	0.0	-0.0	0.313

76.213	27.477	241.975	-0.0	-0.0	-0.0
27.477	76.213	241.975	-0.0	-0.0	-0.0
241.978	241.978	1696.343	-0.0	0.0	-0.0
0.002	-0.002	0.001	130.179	0.0	-0.0
-0.002	0.002	0.001	0.0	130.179	-0.0
0.0	0.0	0.0	-0.0	0.0	0.313

76.212	27.475	241.967	0.0	0.0	-0.0
27.475	76.212	241.967	0.0	0.0	-0.0
241.93	241.93	1696.034	-0.0	-0.0	0.0
-0.021	0.018	-0.01	130.179	-0.0	-0.0
0.018	-0.021	-0.01	-0.0	130.179	0.0
-0.0	-0.0	-0.0	0.0	0.0	0.313

76.214	27.478	241.98	-0.0	-0.0	0.0
27.478	76.214	241.98	-0.0	-0.0	0.0
242.018	242.018	1696.595	-0.0	0.0	0.0
0.021	-0.018	0.01	130.179	0.0	-0.0
-0.018	0.021	0.01	0.0	130.179	-0.0
0.0	0.0	0.0	-0.0	-0.0	0.313

149.554	15.723	23.173	-0.0	0.0	0.0
15.723	149.554	23.173	-0.0	-0.0	0.0
23.173	23.173	181.691	0.0	-0.0	0.0
0.0	-0.0	-0.0	-0.895	0.0	-0.0
0.0	-0.0	-0.0	0.0	-0.895	-0.0
0.0	-0.0	0.0	-0.0	-0.0	29.561

-55356119.154	72185775.899	-10576998.839	0.0	0.0	0.0
72185775.899	-55356119.154	-10576998.839	0.0	-0.0	0.0
23.173	23.173	181.691	0.0	0.0	0.0
0.0	-0.0	0.0	-0.895	0.0	-0.0
-0.0	0.0	0.0	0.0	-0.895	-0.0
0.0	0.0	-0.0	0.0	0.0	29.561

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

Al 19

Al-Ni 3

Al-Ti 2

Ni 18

Ni-Ti 2

Ti 13

Al-Ni-Ti 1

Implementation Information

Diatom Energy vs. Interatomic Spacing

Cohesive Energy vs. Interatomic Spacing

Crystal Structure Predictions

Elastic Constants Predictions

-7218491.006	5535649.735	1057747.861	0.0	0.0	0.0
5535649.735	-7218491.006	1057747.861	-0.0	0.0	-0.0
23.173	23.173	181.692	-0.0	-0.0	-0.0
-0.0	0.0	-0.0	-0.895	0.0	0.0
0.0	-0.0	-0.0	-0.0	-0.895	-0.0
-0.0	-0.0	0.0	0.0	0.0	29.561

-5535428.366	7218581.794	-1057690.414	0.0	0.0	0.0
7218581.794	-5535428.366	-1057690.414	-0.0	-0.0	-0.0
23.173	23.173	181.69	-0.0	-0.0	-0.0
0.0	-0.0	0.0	-0.895	-0.0	0.0
-0.0	0.0	0.0	0.0	-0.895	-0.0
0.0	0.0	-0.0	-0.0	-0.0	29.561

169.433	9.488	9.488	0.0	0.0	0.0
9.488	169.433	9.488	0.0	0.0	-0.0
9.488	9.488	169.433	0.0	-0.0	-0.0
0.0	0.0	0.0	-0.417	-0.0	-0.0
0.0	0.0	0.0	0.0	-0.417	0.0
0.0	0.0	0.0	0.0	-0.0	-0.417

169.434	9.488	9.488	0.0	-0.0	0.0
9.488	169.434	9.488	0.0	0.0	-0.0
9.488	9.488	169.434	0.0	0.0	-0.0
0.0	0.0	-0.0	-0.417	-0.0	-0.0
0.0	0.0	-0.0	0.0	-0.417	-0.0
0.0	-0.0	0.0	0.0	-0.0	-0.417

169.432	9.488	9.488	-0.0	0.0	-0.0
9.488	169.432	9.488	-0.0	0.0	0.0
9.488	9.488	169.432	-0.0	0.0	0.0
-0.0	-0.0	0.0	-0.417	0.0	0.0
-0.0	-0.0	0.0	-0.0	-0.417	0.0
-0.0	0.0	-0.0	-0.0	-0.0	-0.417

-7.867	10.477	22.775	-0.0	0.0	0.0
10.477	-7.867	22.775	-0.0	0.0	0.0
19.798	19.798	84.392	-0.0	0.0	0.0
-30.355	-30.355	2.938	5.61	-0.0	0.0
-30.355	-30.355	2.938	0.0	5.61	0.0
0.0	0.0	0.0	0.0	0.0	37.339

29.137	41.669	19.474	0.0	-0.0	-0.0
41.669	29.137	19.474	-0.0	-0.0	-0.0
19.798	19.798	84.392	0.0	-0.0	-0.0
30.355	30.355	-2.938	5.61	-0.0	-0.0
30.355	30.355	-2.938	0.0	5.61	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	37.339

16.305	41.585	20.1	-0.0	0.0	0.0
41.585	16.305	20.1	-0.0	0.0	0.0
17.074	17.074	84.655	-0.0	0.0	0.0
-2.026	-2.026	0.196	1.184	0.0	0.0
-2.026	-2.026	0.196	0.0	1.184	0.0
0.0	0.0	0.0	0.0	0.0	37.339

22.412	47.693	19.508	0.0	-0.0	-0.0
47.693	22.412	19.508	0.0	-0.0	-0.0
19.798	19.798	84.392	0.0	-0.0	-0.0
2.026	2.026	-0.196	1.184	-0.0	-0.0
2.026	2.026	-0.196	0.0	1.184	-0.0
-0.0	-0.0	0.0	-0.0	-0.0	37.339

19.053	44.334	19.834	-0.0	0.0	0.0
44.334	19.053	19.834	-0.0	0.0	0.0
19.822	19.822	84.39	-0.0	0.0	0.0
-1.603	-1.603	0.155	3.343	0.0	0.0
-1.603	-1.603	0.155	-0.0	3.343	0.0
0.0	0.0	-0.0	-0.0	0.0	37.339