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

× Updated! Potentials that share interactions are now listed as related models.

2013--Bonny-G-Castin-N-Terentyev-D--Fe-Ni-Cr

Citation: G. Bonny, N. Castin, and D. Terentyev (2013), "Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy", Modelling and Simulation in Materials Science and Engineering, 21(8), 085004. DOI: 10.1088/0965-0393/21/8/085004.

Abstract: The degradation of austenitic stainless steels in a radiation environment is a known problem for the in-core components of nuclear light water reactors. For a better understanding of the prevailing mechanisms responsible for the materials' degradation, large-scale atomistic simulations are desirable. In this framework and as a follow-up on Bonny et al (2011 Modelling Simul. Mater. Sci. Eng. 19 085008), we developed an embedded atom method type interatomic potential for the ternary FeNiCr system to model the production and evolution of radiation defects. Special attention has been drawn to the Fe10Ni20Cr alloy, whose properties were ensured to be close to those of 316L austenitic stainless steels. The potential is extensively benchmarked against density functional theory calculations and the potential developed in our earlier work. As a first validation, the potential is used in AKMC simulations to simulate thermal annealing experiments in order to determine the self-diffusion coefficients of the components in FeNiCr alloys around the Fe10Ni20Cr composition. The results from these simulations are consistent with experiments, i.e., DCr > DNi > DFe.

Notes: Notes from Giovanni Bonny: "The present potential was developed to model POINT DEFECTS near the Fe-10Ni-20Cr composition.

LAMMPS pair_style eam/alloy (2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1)

See Computed Properties
Notes: This file was provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 13 Jan. 2014.
File(s):

FeNiCr_Bonny_2013_ptDef.eam.alloy

EAM tabulated functions (2013--Bonny-G--Fe-Ni-Cr--table--ipr1)

Notes: These files were provided by Giovanni Bonny on 13 Jan. 2014.
File(s):

Fe F(ρ): F_Fe_Bonny_2013.spt
Ni F(ρ): F_Ni_Bonny_2013.spt
Cr F(ρ): F_Cr_Bonny_2013.spt
Fe ρ(r): rhoFe_Bonny_2013.spt
Ni ρ(r): rhoNi_Bonny_2013.spt
Cr ρ(r): rhoCr_Bonny_2013.spt
Fe φ(r): pFeFe_Bonny_2013.spt
Ni φ(r): pNiNi_Bonny_2013.spt
Cr φ(r): pCrCr_Bonny_2013.spt
Fe-Ni φ(r): pFeNi_Bonny_2013.spt
Fe-Cr φ(r): pFeCr_Bonny_2013.spt
Ni-Cr φ(r): pNiCr_Bonny_2013.spt

OpenKIM (MO_763197941039)

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1.
Link(s):

KIM page EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000

Implementation Information

This page displays computed properties for the 2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 implementation of the 2013--Bonny-G-Castin-N-Terentyev-D--Fe-Ni-Cr 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

2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2013--Bonny-G--Fe-Ni-Cr--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

2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1/EvsR.Cr

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-8633, oqmd-592135, oqmd-1214518
A15--beta-W = mp-17, oqmd-620565, oqmd-691761, oqmd-1214963, oqmd-1280318
A2--W--bcc = mp-90, oqmd-676284, oqmd-676532, oqmd-677049, oqmd-685486, oqmd-690214, oqmd-691769, oqmd-1215141
A3'--alpha-La--double-hcp = oqmd-1215409
A3--Mg--hcp = mp-89, oqmd-592444, oqmd-622452, oqmd-1215319
A4--C--dc = oqmd-1215498
A5--beta-Sn = oqmd-1215587
A6--In--bct = oqmd-1215676
A7--alpha-As = oqmd-1215765

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	-4.2001	-4.2001	3.5341	3.5341	3.5341	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.1816	-4.1816	2.4953	2.4953	8.194	90.0	90.0	120.0
oqmd-1216032	dynamic	-4.1756	-4.1756	2.4936	2.4936	18.4954	90.0	90.0	120.0
oqmd-1216032	box	-4.1756	-4.1756	2.4935	2.4935	18.5058	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-4.1638	-4.1638	2.4902	2.4902	4.1413	90.0	90.0	120.0
A3--Mg--hcp	box	-4.1638	-4.1638	2.4903	2.4903	4.1413	90.0	90.0	120.0
oqmd-1215230	box	-4.1493	-4.1493	2.4277	4.4774	4.1811	90.0	90.0	90.0
mp-1059289	box	-4.1488	-4.1488	2.4267	4.4812	4.1824	90.0	90.0	90.0
A15--beta-W	dynamic	-4.1383	-4.1383	4.5956	4.5956	4.5956	90.0	90.0	90.0
oqmd-691775	static	-4.116	-4.116	2.5452	2.5452	6.2658	90.0	90.0	120.0
A2--W--bcc	static	-4.1033	-4.1033	2.8822	2.8822	2.8822	90.0	90.0	90.0
oqmd-1214785	dynamic	-4.0956	-4.0956	8.898	8.898	8.898	90.0	90.0	90.0
oqmd-1214785	box	-4.0923	-4.0923	8.9043	8.9043	8.9043	90.0	90.0	90.0
oqmd-1214874	static	-4.0745	-4.0745	6.2163	6.2163	6.2163	90.0	90.0	90.0
oqmd-1214874	box	-4.0713	-4.0713	6.2279	6.2279	6.2279	90.0	90.0	90.0
mp-1192789	box	-4.0172	-4.0172	8.7123	8.7123	4.6575	90.0	90.0	90.0
oqmd-631035	box	-4.0134	-4.0134	8.7059	8.7059	4.6592	90.0	90.0	90.0
oqmd-1215052	box	-3.9454	-3.9454	2.5398	8.6897	4.1918	90.0	90.0	90.0
A5--beta-Sn	static	-3.7387	-3.7387	4.4434	4.4434	2.3584	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.5816	-3.5816	2.3422	2.3422	2.3422	90.0	90.0	90.0
A7--alpha-As	box	-3.5814	-3.5814	3.3121	3.3121	8.1157	90.0	90.0	120.0
A7--alpha-As	box	-3.1873	-3.1873	3.2798	3.2798	9.8746	90.0	90.0	120.0
oqmd-1215943	static	-3.1557	-3.1557	4.0259	4.0259	4.469	90.0	90.0	120.0
A4--C--dc	box	-2.5777	-2.5777	5.3336	5.3336	5.3336	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-1077708	static	-3.5634	-3.5634	6.9022	6.9022	6.9022	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.32	-3.32	5.7041	5.7041	5.7041	90.0	90.0	90.0
oqmd-1232501	box	-2.7249	-2.7249	6.6743	6.6743	3.0114	90.0	90.0	90.0
oqmd-1240427	static	-2.0762	-2.0762	11.3212	11.3212	11.3212	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.9742	-3.9742	5.7858	5.7858	5.7858	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-1077252	dynamic	-3.8088	-3.8088	6.805	6.805	6.805	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.4835	-3.4835	5.7867	5.7867	5.7867	90.0	90.0	90.0
oqmd-1232523	box	-2.9262	-2.9262	5.3439	5.3439	3.4185	90.0	90.0	90.0
oqmd-1238640	static	-2.1091	-2.1091	11.3839	11.3839	11.3839	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-1017511	dynamic	-3.9959	-3.9959	3.5273	3.5273	6.9921	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.9776	-3.9776	3.5202	3.5202	3.5202	90.0	90.0	90.0
oqmd-318728	dynamic	-3.974	-3.974	4.9791	4.9791	4.0844	90.0	90.0	120.0
oqmd-318728	box	-3.9732	-3.9732	4.9771	4.9771	4.0755	90.0	90.0	120.0
D0_3--BiF3	static	-3.8979	-3.8979	5.7762	5.7762	5.7762	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.8815	-3.8815	4.515	4.515	4.515	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-302544	dynamic	-4.0675	-4.0675	3.8162	3.8162	6.6704	90.0	90.0	90.0
D0_3--BiF3	dynamic	-4.0637	-4.0637	5.8397	5.8397	5.8397	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.0248	-4.0248	4.6337	4.6337	4.6337	90.0	90.0	90.0
oqmd-320374	static	-4.0128	-4.0128	5.1692	5.1692	4.2693	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-4.0026	-4.0026	3.6577	3.6577	3.6577	90.0	90.0	90.0
oqmd-320374	box	-3.9887	-3.9887	5.1821	5.1821	4.2686	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-1226243	box	-4.0041	-4.0041	2.843	4.1265	21.1401	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-1219850	dynamic	-3.965	-3.965	4.0991	2.6032	4.2279	90.0	90.0	90.0
oqmd-1219850	box	-3.9648	-3.9648	4.1013	2.6088	4.2273	90.0	90.0	90.0
L1_0--AuCu	dynamic	-3.9614	-3.9614	2.6077	2.6077	3.3221	90.0	90.0	90.0
B2--CsCl	dynamic	-3.9432	-3.9432	2.8582	2.8582	2.8582	90.0	90.0	90.0
oqmd-327004	box	-3.9423	-3.9423	2.543	2.543	11.9684	90.0	90.0	120.0
oqmd-1229015	static	-3.9243	-3.9243	2.5449	2.5449	3.9746	90.0	90.0	120.0
mp-1226211	dynamic	-3.8649	-3.8649	2.6998	4.415	4.1891	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.4608	-3.4608	4.8529	4.8529	4.8529	90.0	90.0	90.0
oqmd-1225529	box	-2.4045	-2.4045	4.0271	4.0271	6.5802	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-2.4014	-2.4014	5.6969	5.6969	5.6969	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.3018	-3.3018	5.6593	5.6593	5.6593	90.0	90.0	90.0
oqmd-1240426	static	-1.8695	-1.8695	11.364	11.364	11.364	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	-4.1953	-4.1953	5.7078	5.7078	5.7078	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-297657	dynamic	-4.0928	-4.0928	3.534	3.534	7.0004	90.0	90.0	90.0
oqmd-321526	dynamic	-4.0857	-4.0857	4.9898	4.9898	4.0751	90.0	90.0	120.0
oqmd-321526	box	-4.0833	-4.0833	4.991	4.991	4.0628	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-4.0748	-4.0748	3.5265	3.5265	3.5265	90.0	90.0	90.0
D0_3--BiF3	static	-3.9846	-3.9846	5.7543	5.7543	5.7543	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.8473	-3.8473	4.5951	4.5951	4.5951	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-1226230	box	-4.0917	-4.0917	2.7515	4.2623	20.864	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-958168	dynamic	-3.5989	-3.5989	5.6721	5.6721	5.6721	90.0	90.0	90.0
oqmd-959986	static	-3.4611	-3.4611	5.7442	5.7442	5.7442	90.0	90.0	90.0
oqmd-835095	box	-3.408	-3.408	5.6862	5.6862	5.6862	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	-4.1081	-4.1081	5.8168	5.8168	5.8168	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-1226232	dynamic	-4.0479	-4.0479	2.528	2.528	12.5717	90.0	90.0	120.0
oqmd-1219872	dynamic	-4.0383	-4.0383	4.2403	2.8488	4.2711	90.0	90.0	90.0
B2--CsCl	static	-4.0371	-4.0371	2.958	2.958	2.958	90.0	90.0	90.0
oqmd-1229037	dynamic	-4.0297	-4.0297	2.5101	2.5101	4.3105	90.0	90.0	120.0
oqmd-1219872	box	-4.0273	-4.0273	4.2762	2.6409	4.5476	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.445	-3.445	4.9368	4.9368	4.9368	90.0	90.0	90.0
oqmd-1225551	box	-3.0674	-3.0674	4.2399	4.2399	4.95	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-2.7543	-2.7543	5.6567	5.6567	5.6567	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-784631	dynamic	-4.1538	-4.1538	2.5257	3.7753	7.4948	90.0	90.0	90.0
mp-784631	box	-4.146	-4.146	2.5213	3.797	7.4416	90.0	90.0	90.0
mp-1077077	dynamic	-4.0615	-4.0615	6.7577	6.7577	6.7577	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.5372	-3.5372	5.6983	5.6983	5.6983	90.0	90.0	90.0
oqmd-1238639	static	-2.2436	-2.2436	11.1786	11.1786	11.1786	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-1226338	dynamic	-4.2099	-4.2099	2.4928	2.4928	25.5613	90.0	90.0	120.0
mp-1226338	box	-4.2033	-4.2033	2.4968	2.4968	25.5886	90.0	90.0	120.0
oqmd-299290	dynamic	-4.1857	-4.1857	3.7331	3.7331	6.8581	90.0	90.0	90.0
D0_3--BiF3	dynamic	-4.1611	-4.1611	5.7238	5.7238	5.7238	90.0	90.0	90.0
oqmd-323628	dynamic	-4.1389	-4.1389	5.1778	5.1778	4.2317	90.0	90.0	120.0
oqmd-323628	box	-4.1388	-4.1388	5.1785	5.1785	4.2314	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-4.1267	-4.1267	3.6605	3.6605	3.6605	90.0	90.0	90.0
A15--Cr3Si	static	-3.9862	-3.9862	4.6531	4.6531	4.6531	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)
A6--In--bct	dynamic	-4.4026	-4.4026	2.4432	2.4432	4.0075	90.0	90.0	90.0
oqmd-1215237	static	-4.4026	-4.4026	2.4432	4.6936	4.1722	90.0	90.0	90.0
oqmd-1215237	box	-4.402	-4.402	2.4468	4.6745	4.1607	90.0	90.0	90.0
oqmd-1216039	dynamic	-4.3996	-4.3996	2.5187	2.5187	18.5087	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-4.3996	-4.3996	2.5187	2.5187	8.2261	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-4.3996	-4.3996	2.5187	2.5187	4.1131	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-4.3996	-4.3996	3.562	3.562	3.562	90.0	90.0	90.0
mp-1271693	box	-4.3989	-4.3989	2.493	4.4192	4.1187	90.0	90.0	90.0
A6--In--bct	box	-4.3978	-4.3978	2.4704	2.4704	3.7806	90.0	90.0	90.0
mp-1096950	dynamic	-4.2894	-4.2894	2.4463	2.4463	2.3616	90.0	90.0	120.0
A2--W--bcc	dynamic	-4.2803	-4.2803	2.86	2.86	2.86	90.0	90.0	90.0
oqmd-1214881	dynamic	-4.2521	-4.2521	6.3464	6.3464	6.3464	90.0	90.0	90.0
oqmd-1214881	box	-4.2488	-4.2488	6.3629	6.3629	6.3629	90.0	90.0	90.0
oqmd-1215059	box	-4.2452	-4.2452	2.5528	4.1949	8.9298	90.0	90.0	90.0
mp-1245108	dynamic	-4.2424	-4.2424	10.6675	10.686	10.8483	91.4	90.4	91.0
oqmd-1214792	box	-4.2196	-4.2196	8.9943	8.9943	8.9943	90.0	90.0	90.0
A15--beta-W	dynamic	-4.1865	-4.1865	4.6653	4.6653	4.6653	90.0	90.0	90.0
mp-1245108	box	-4.1455	-4.1455	10.6773	10.7833	11.0069	92.0	90.9	91.1
mp-1194030	box	-4.1429	-4.1429	8.8013	8.8013	4.7401	90.0	90.0	90.0
oqmd-21053	box	-4.1375	-4.1375	8.7799	8.7799	4.7444	90.0	90.0	90.0
A5--beta-Sn	static	-4.0994	-4.0994	4.5498	4.5498	2.3873	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-3.974	-3.974	2.3895	2.3895	2.3895	90.0	90.0	90.0
oqmd-21731	box	-3.9738	-3.9738	2.3895	2.3895	7.1688	90.0	90.0	90.0
oqmd-1215950	box	-3.3714	-3.3714	4.1328	4.635	4.1459	90.0	119.7	90.0
A4--C--dc	static	-2.5774	-2.5774	5.5483	5.5483	5.5483	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-1224697	static	-4.3751	-4.3751	2.5066	2.5066	6.1116	90.0	90.0	120.0
mp-1224697	box	-4.3743	-4.3743	2.5062	2.5062	6.1337	90.0	90.0	120.0
mp-1077745	static	-3.9387	-3.9387	6.826	6.826	6.826	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.8166	-3.8166	5.5543	5.5543	5.5543	90.0	90.0	90.0
oqmd-1232964	dynamic	-3.7235	-3.7235	6.2028	6.2028	2.4542	90.0	90.0	90.0
oqmd-1232964	box	-3.3737	-3.3737	5.9672	5.9672	2.7936	90.0	90.0	90.0
oqmd-1236414	static	-2.1962	-2.1962	10.6842	10.6842	10.6842	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-427042	box	-3.9366	-3.9366	6.1518	6.1518	12.4544	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-1007862	dynamic	-4.4699	-4.4699	3.5772	3.5772	6.9142	90.0	90.0	90.0
oqmd-319063	dynamic	-4.4527	-4.4527	5.0182	5.0182	4.0908	90.0	90.0	120.0
oqmd-319063	box	-4.4527	-4.4527	5.018	5.018	4.0893	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-4.4391	-4.4391	3.5457	3.5457	3.5457	90.0	90.0	90.0
mp-1224827	dynamic	-4.3812	-4.3812	2.5095	2.5095	24.5093	90.0	90.0	120.0
mp-1224827	box	-4.3801	-4.3801	2.5107	2.5107	24.3839	90.0	90.0	120.0
D0_3--BiF3	static	-4.3599	-4.3599	5.719	5.719	5.719	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.2528	-4.2528	4.5891	4.5891	4.5891	90.0	90.0	90.0
mp-1224780	box	-4.2443	-4.2443	2.9468	4.0187	7.9914	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-1225009	dynamic	-4.4519	-4.4519	2.5955	2.5955	16.9212	90.0	90.0	90.0
mp-1225009	box	-4.4509	-4.4509	2.5953	2.5953	16.9605	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-1220313	dynamic	-4.4925	-4.4925	4.101	2.5976	4.2479	90.0	90.0	90.0
oqmd-1220313	box	-4.4883	-4.4883	4.0837	2.5809	4.2624	90.0	90.0	90.0
L1_0--AuCu	dynamic	-4.4847	-4.4847	2.6048	2.6048	3.3479	90.0	90.0	90.0
B2--CsCl	dynamic	-4.4481	-4.4481	2.8456	2.8456	2.8456	90.0	90.0	90.0
mp-1224976	static	-4.4227	-4.4227	2.5167	2.5167	11.9617	90.0	90.0	120.0
oqmd-1229478	box	-4.4121	-4.4121	2.5162	2.5162	3.9769	90.0	90.0	120.0
mp-1224965	box	-4.2583	-4.2583	2.8872	4.1062	3.9831	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-3.9979	-3.9979	4.8066	4.8066	4.8066	90.0	90.0	90.0
oqmd-1225992	static	-3.4788	-3.4788	4.1561	4.1561	4.7971	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-2.9938	-2.9938	5.4252	5.4252	5.4252	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-1072076	static	-4.1342	-4.1342	6.6625	6.6625	6.6625	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.8908	-3.8908	5.5903	5.5903	5.5903	90.0	90.0	90.0
oqmd-1236413	static	-2.5753	-2.5753	10.8599	10.8599	10.8599	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-1007855	dynamic	-4.4965	-4.4965	3.5628	3.5628	6.8956	90.0	90.0	90.0
mp-1079337	dynamic	-4.491	-4.491	4.0706	5.0316	4.2704	90.0	90.0	90.0
mp-1079337	box	-4.4876	-4.4876	4.0645	5.012	4.2879	90.0	90.0	90.0
oqmd-322617	dynamic	-4.4695	-4.4695	5.0006	5.0006	4.0853	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-4.4642	-4.4642	3.5337	3.5337	3.5337	90.0	90.0	90.0
oqmd-322617	box	-4.4633	-4.4633	4.9973	4.9973	4.0712	90.0	90.0	120.0
mp-1225078	static	-4.4115	-4.4115	2.4953	2.4953	24.5651	90.0	90.0	120.0
mp-1225078	box	-4.4074	-4.4074	2.4958	2.4958	24.3719	90.0	90.0	120.0
D0_3--BiF3	static	-4.3877	-4.3877	5.6615	5.6615	5.6615	90.0	90.0	90.0
A15--Cr3Si	static	-4.2427	-4.2427	4.521	4.521	4.521	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A1--Cu--fcc	dynamic	-4.4487	-4.4487	3.5225	3.5225	3.5225	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.4378	-4.4378	2.4877	2.4877	8.1467	90.0	90.0	120.0
oqmd-1216067	static	-4.4342	-4.4342	2.4867	2.4867	18.3411	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-4.427	-4.427	2.4847	2.4847	4.081	90.0	90.0	120.0
oqmd-1215262	box	-4.4264	-4.4264	2.4786	4.3136	4.0872	90.0	90.0	90.0
oqmd-1214906	dynamic	-4.3653	-4.3653	6.1322	6.1322	6.1322	90.0	90.0	90.0
oqmd-1214906	box	-4.3526	-4.3526	6.1375	6.1375	6.1375	90.0	90.0	90.0
A2--W--bcc	static	-4.3513	-4.3513	2.8001	2.8001	2.8001	90.0	90.0	90.0
oqmd-1214817	dynamic	-4.3488	-4.3488	8.7502	8.7502	8.7502	90.0	90.0	90.0
oqmd-1214817	box	-4.3403	-4.3403	8.7579	8.7579	8.7579	90.0	90.0	90.0
A15--beta-W	dynamic	-4.3022	-4.3022	4.5356	4.5356	4.5356	90.0	90.0	90.0
oqmd-1215084	box	-4.2103	-4.2103	2.4785	4.2896	9.2799	90.0	90.0	90.0
oqmd-1214728	static	-4.1718	-4.1718	2.4633	2.4633	8.3251	90.0	90.0	90.0
oqmd-1214728	box	-4.1713	-4.1713	2.4595	2.4595	8.3507	90.0	90.0	90.0
A5--beta-Sn	static	-4.0123	-4.0123	4.7362	4.7362	2.4533	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-3.9433	-3.9433	2.439	2.439	2.439	90.0	90.0	90.0
mp-1014111	box	-3.8571	-3.8571	2.4685	2.4685	13.9948	89.1	88.9	60.0
mp-1094136	box	-3.6787	-3.6787	2.4711	4.2799	16.1156	90.0	90.0	90.0
oqmd-1215975	box	-3.5122	-3.5122	4.1194	4.1194	4.7128	90.0	90.0	120.0
A4--C--dc	static	-3.2942	-3.2942	5.427	5.427	5.427	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:

245.456	173.42	173.42	-0.0	0.0	-0.0
173.42	245.456	173.42	0.0	0.0	-0.0
173.42	173.42	245.456	0.0	0.0	-0.0
-0.0	0.0	0.0	148.397	0.0	-0.0
0.0	0.0	0.0	0.0	148.397	-0.0
0.0	0.0	-0.0	0.0	-0.0	148.397

245.459	173.421	173.421	0.0	-0.0	-0.0
173.421	245.459	173.421	-0.0	-0.0	-0.0
173.421	173.421	245.459	0.0	0.0	-0.0
0.0	0.001	0.001	148.397	0.0	-0.0
0.001	0.0	0.001	0.0	148.397	-0.0
0.001	0.001	0.0	0.0	0.0	148.397

245.454	173.419	173.419	-0.0	-0.0	0.0
173.419	245.454	173.419	-0.0	0.0	0.0
173.419	173.419	245.454	-0.0	-0.0	0.0
-0.0	-0.001	-0.001	148.397	-0.0	0.0
-0.001	-0.0	-0.001	-0.0	148.397	0.0
-0.001	-0.001	-0.0	-0.0	-0.0	148.397

323.997	89.065	89.065	0.0	0.0	-0.0
89.065	323.997	89.065	-0.0	0.0	-0.0
89.065	89.065	323.997	0.0	-0.0	0.0
-0.0	0.0	-0.0	71.258	-0.0	0.0
-0.0	0.0	-0.0	-0.0	71.258	-0.0
-0.0	0.0	-0.0	0.0	0.0	71.258

325.161	88.484	88.484	-0.0	-0.0	0.0
88.484	325.161	88.484	0.0	0.0	-0.0
88.484	88.484	325.161	-0.0	-0.0	-0.0
0.0	-0.0	-0.0	77.595	-0.0	-0.0
-0.0	0.0	-0.0	-0.0	77.595	-0.0
-0.0	-0.0	0.0	-0.0	-0.0	77.595

323.995	89.065	89.065	0.0	0.0	-0.0
89.065	323.995	89.065	-0.0	0.0	-0.0
89.065	89.065	323.995	-0.0	0.0	0.0
-0.0	0.0	0.0	77.595	0.0	0.0
0.0	-0.0	0.0	-0.0	77.595	0.0
0.0	0.0	-0.0	-0.0	0.0	77.595

-0.523	55.281	55.281	-0.0	0.0	-0.0
55.281	-0.523	55.281	0.0	0.0	-0.0
55.281	55.281	-0.523	0.0	0.0	-0.0
0.0	-0.0	0.0	43.725	0.0	-0.0
-0.0	0.0	-0.0	-0.0	43.725	-0.0
-0.0	-0.0	-0.0	-0.0	0.0	43.725

-0.524	55.281	55.281	-0.0	0.0	-0.0
55.281	-0.524	55.281	-0.0	0.0	-0.0
55.281	55.281	-0.524	-0.0	0.0	-0.0
0.0	-0.0	-0.0	43.725	-0.0	-0.0
-0.0	0.0	-0.0	-0.0	43.725	-0.0
-0.0	-0.0	0.0	-0.0	0.0	43.725

361.72	137.065	79.122	-0.0	0.0	-0.0
137.065	361.72	79.122	0.0	0.0	-0.0
79.122	79.122	253.019	0.0	0.0	-0.0
-0.0	-0.0	-0.0	54.556	0.0	-0.0
-0.0	-0.0	-0.0	0.0	54.556	-0.0
-0.0	0.0	-0.0	0.0	0.0	112.327

361.719	137.065	79.122	0.0	-0.0	0.0
137.065	361.719	79.122	0.0	-0.0	0.0
79.122	79.122	253.019	-0.0	-0.0	0.0
0.0	0.0	0.0	54.556	-0.0	0.0
0.0	0.0	0.0	-0.0	54.556	0.0
0.0	-0.0	0.0	-0.0	-0.0	112.327

361.723	137.066	79.123	0.0	0.0	-0.0
137.066	361.723	79.123	-0.0	0.0	-0.0
79.122	79.122	253.019	0.0	-0.0	-0.0
0.0	0.0	0.0	54.556	0.0	-0.0
0.0	0.0	0.0	0.0	54.556	-0.0
0.0	0.001	0.0	0.0	0.0	68.503

361.716	137.064	79.122	-0.0	-0.0	0.0
180.888	317.892	79.122	-0.0	-0.0	0.0
79.122	79.122	253.019	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	54.556	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	54.556	0.0
-0.0	-0.001	-0.0	-0.0	-0.0	68.503

313.757	185.508	60.253	0.0	-0.0	-0.0
185.508	313.757	60.253	0.0	-0.0	-0.0
60.253	60.253	158.617	0.0	0.0	-0.0
-0.0	0.0	-0.0	37.348	-0.0	-0.0
-0.0	0.0	-0.0	0.0	37.348	-0.0
-0.0	0.0	-0.0	0.0	-0.0	64.124

362.811	136.455	60.253	-0.0	-0.0	0.0
136.455	362.811	60.253	-0.0	-0.0	0.0
60.253	60.253	158.617	-0.0	0.0	0.0
0.0	-0.0	0.0	37.348	0.0	0.0
0.0	-0.0	0.0	-0.0	37.348	0.0
0.0	-0.0	0.0	-0.0	0.0	64.124

362.81	136.455	60.253	-0.0	-0.0	0.0
185.508	313.757	60.253	-0.0	0.0	0.0
60.253	60.253	158.617	-0.0	0.0	0.0
-0.0	-0.0	0.0	37.348	-0.0	0.0
-0.0	-0.0	0.0	-0.0	37.348	0.0
-0.0	-0.0	-0.0	-0.0	0.0	113.178

313.76	185.509	60.254	-0.0	-0.0	0.0
185.51	313.76	60.254	0.0	-0.0	-0.0
60.253	60.253	158.615	0.0	-0.0	-0.0
0.0	0.0	0.0	37.348	-0.0	-0.0
0.0	0.0	0.0	0.0	37.348	-0.0
0.0	0.001	0.0	-0.0	-0.0	64.124

313.753	185.508	60.253	-0.0	0.0	0.0
185.507	313.754	60.253	-0.0	0.0	0.0
60.253	60.253	158.618	-0.0	0.0	0.0
-0.0	-0.0	-0.0	37.348	0.0	0.0
-0.0	-0.0	-0.0	-0.0	37.348	0.0
-0.0	-0.001	-0.0	-0.0	0.0	64.124

362.65	136.383	60.227	0.0	-0.0	-0.0
185.44	313.593	60.227	0.0	0.0	-0.0
60.22	60.22	158.598	0.0	-0.0	-0.0
0.0	-0.0	0.0	37.334	-0.0	-0.0
0.0	-0.0	0.0	-0.0	37.334	-0.0
0.0	0.0	0.0	0.0	0.0	64.077

362.653	136.384	60.228	0.0	-0.0	-0.0
185.441	313.596	60.228	0.0	-0.0	-0.0
60.22	60.22	158.596	0.0	-0.0	-0.0
0.0	0.0	0.0	37.334	-0.0	-0.0
0.0	0.0	0.0	0.0	37.334	-0.0
0.0	0.001	0.0	0.0	0.0	64.077

362.646	136.382	60.227	0.0	0.0	0.0
185.438	313.59	60.227	-0.0	0.0	0.0
60.22	60.22	158.6	0.0	-0.0	0.0
-0.0	-0.0	-0.0	37.334	0.0	0.0
-0.0	-0.0	-0.0	-0.0	37.334	0.0
-0.0	-0.001	-0.0	-0.0	-0.0	64.077

3.482	39.345	39.345	0.0	-0.0	0.0
39.346	3.482	39.345	0.0	0.0	-0.0
39.346	39.345	3.482	0.0	0.0	0.0
0.0	-0.0	-0.0	33.34	0.0	0.0
0.0	-0.0	-0.0	0.0	33.34	0.0
0.0	-0.0	-0.0	-0.0	-0.0	33.34

3.481	39.345	39.345	-0.0	-0.0	-0.0
39.345	3.481	39.345	-0.0	0.0	-0.0
39.345	39.345	3.481	0.0	0.0	-0.0
-0.0	-0.0	-0.0	33.34	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	33.34	0.0
-0.0	-0.0	-0.0	0.0	0.0	33.34

431.935	-38.852	-13.162	0.0	0.0	0.0
-38.852	431.935	-13.162	0.0	0.0	0.0
-13.162	-13.162	168.535	0.0	0.0	-0.0
0.0	-0.0	-0.0	-46.958	-0.0	0.0
0.0	-0.0	-0.0	0.0	-46.958	0.0
0.0	-0.0	-0.0	0.0	0.0	-54.528

-23.823	416.906	-13.162	-0.0	-0.0	0.0
416.906	-23.823	-13.162	-0.0	-0.0	0.0
-13.162	-13.162	168.535	-0.0	-0.0	-0.0
-0.0	0.0	0.0	-46.958	-0.0	-0.0
0.0	0.0	-0.0	-0.0	-46.958	-0.0
-0.0	0.0	0.0	-0.0	-0.0	-54.528

431.936	-38.852	-13.162	0.0	0.0	0.0
-38.852	431.936	-13.162	0.0	0.0	0.0
-13.162	-13.162	168.535	0.0	0.0	-0.0
-0.0	0.0	-0.0	-46.958	0.0	0.0
0.0	-0.0	-0.0	0.0	-46.958	0.0
0.0	-0.0	-0.0	0.0	0.0	-54.528

68299983.407	42869793.513	-45879847.164	-2198199.845	1446528.869	-1390807.087
51733708.224	91663390.473	-127940140.462	-10587568.247	-186968.951	527460.447
-13.162	-13.162	168.535	-0.0	-0.0	-0.0
0.0	-0.0	0.0	-46.958	-0.0	0.0
-0.0	0.0	0.0	-0.0	-46.958	0.0
-0.0	0.0	0.0	-0.0	-0.0	-54.528

-3756298.831	-5827685.094	4835940.168	91854.953	-72463.419	-120930.333
-5754724.792	-4737343.22	-4618869.668	146375.064	-596703.389	-401368.809
-13.162	-13.162	168.536	0.0	0.0	-0.0
-0.0	0.0	-0.0	-46.958	0.0	0.0
0.0	-0.0	-0.0	0.0	-46.958	-0.0
0.0	-0.0	-0.0	0.0	0.0	-54.528

5302633.663	4564831.335	3623369.228	211317.589	418904.816	-197366.473
5168372.874	9127268.986	9377490.875	-64412.23	980083.843	-1159876.286
-13.162	-13.162	168.534	-0.0	-0.0	-0.0
0.0	-0.0	0.0	-46.958	-0.0	-0.0
-0.0	0.0	0.0	-0.0	-46.958	-0.0
-0.0	0.0	0.0	-0.0	-0.0	-54.528

53.213	4.438	31.002	-37.591	-0.0	0.0
4.438	53.213	31.002	37.591	-0.0	-0.0
19.531	19.531	-112.512	0.0	-0.0	-0.0
-37.591	37.591	-0.0	27.982	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	27.982	-37.591
-0.0	0.0	-0.0	0.0	-37.591	24.388

53.214	4.438	31.002	-37.591	0.0	-0.0
4.438	53.214	31.002	37.591	0.0	-0.0
19.531	19.531	-112.512	-0.0	0.0	-0.0
-37.591	37.591	0.0	27.982	0.0	-0.0
0.0	0.0	-0.0	-0.0	27.982	-37.591
0.0	-0.0	0.0	-0.0	-37.591	24.388

343.28	-14.23	-14.23	0.0	0.0	-0.0
-14.23	343.28	-14.23	0.0	0.0	-0.0
-14.23	-14.23	343.28	0.0	0.0	-0.0
-0.0	-0.0	0.0	-21.554	0.0	-0.0
-0.0	-0.0	0.0	0.0	-21.554	0.0
-0.0	-0.0	-0.0	0.0	0.0	-21.554