× 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.

2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd

Citation: D. Schopf, P. Brommer, B. Frigan, and H.-R. Trebin (2012), "Embedded atom method potentials for Al-Pd-Mn phases", Physical Review B, 85(5), 054201. DOI: 10.1103/physrevb.85.054201.

Abstract: A novel embedded atom method (EAM) potential for the Ξ phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structure models of the Ξ phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system.

LAMMPS pair_style eam/alloy (2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1)

See Computed Properties
Notes: This version is compatible with LAMMPS. UPDATE 11 June 2012: The version posted on 26 April 2012 had an extra line in the header and did not work with LAMMPS. This was brought to our attention by Daniel Schopf and the correct version has been posted. Original note: This file was provided by Daniel Schopf (Stuttgart University) and posted with his permission on 26 April 2012.
File(s):

AlMnPd_Schopf_2012.lammps.EAM_CORRECT

IMD option EAM (2012--Schopf-D--Al-Mn-Pd--IMD--ipr1)

Notes: These files were provided by Daniel Schopf.
File(s):

F(ρ): AlMnPd_Schopf_2012_imd_F.imd.pt
φ(r): AlMnPd_Schopf_2012_imd_phi.imd.pt
ρ(r): AlMnPd_Schopf_2012_imd_rho.imd.pt

OpenKIM (MO_137572817842)

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1.
Link(s):

KIM page EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000

OpenKIM (MO_878712978062)

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the same files as 2012--Schopf-D--Al-Mn-Pd--IMD--ipr1.
Link(s):

KIM page EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003

Implementation Information

This page displays computed properties for the 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 implementation of the 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd 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

2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1/diatom_short

Cohesive Energy vs. Interatomic Spacing

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Select a composition:

Download data

Click on plot to load interactive version

2012--Schopf-D--Al-Mn-Pd--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)
A3--Mg--hcp	dynamic	-3.6433	-3.7394	3.0299	3.0299	4.6558	90.0	90.0	120.0
A3--Mg--hcp	box	-3.6433	-3.7394	3.0298	3.0298	4.6558	90.0	90.0	120.0
oqmd-1216017	static	-3.6383	-3.7343	3.0195	3.0195	21.1114	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-3.6359	-3.732	3.0124	3.0124	9.4341	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-3.6302	-3.7263	4.2107	4.2107	4.2107	90.0	90.0	90.0
oqmd-1215037	box	-3.6116	-3.7076	2.91	4.9554	10.7271	90.0	90.0	90.0
A2--W--bcc	static	-3.611	-3.7071	3.3055	3.3055	3.3055	90.0	90.0	90.0
mp-1244953	dynamic	-3.6102	-3.7063	12.2194	12.5989	12.9118	86.2	78.0	83.0
mp-1245307	dynamic	-3.6066	-3.7027	12.0302	12.6619	12.9904	92.9	92.4	97.5
mp-1245152	dynamic	-3.6059	-3.702	12.1841	12.4932	12.8712	93.9	93.3	92.6
mp-1245067	dynamic	-3.603	-3.699	12.1494	12.6887	12.9336	92.6	98.0	94.0
oqmd-1214859	dynamic	-3.5932	-3.6893	7.1561	7.1561	7.1561	90.0	90.0	90.0
oqmd-1214859	box	-3.5929	-3.6889	7.1596	7.1596	7.1596	90.0	90.0	90.0
mp-1245129	box	-3.5911	-3.6872	12.1311	12.5238	12.814	93.6	92.1	96.8
mp-1245152	box	-3.59	-3.6861	12.3149	12.4722	12.6996	91.8	91.9	95.7
oqmd-1214770	box	-3.5893	-3.6854	10.2339	10.2339	10.2339	90.0	90.0	90.0
mp-1244953	box	-3.5893	-3.6853	12.4368	12.4937	12.6764	85.6	80.5	87.1
A5--beta-Sn	static	-3.5886	-3.6846	5.4909	5.4909	2.7866	90.0	90.0	90.0
mp-1245307	box	-3.5838	-3.6799	12.425	12.5417	12.559	90.6	92.4	94.1
mp-1245067	box	-3.5829	-3.6789	12.3667	12.6829	12.688	92.7	97.6	93.8
Ah--alpha-Po--sc	dynamic	-3.5736	-3.6696	2.8473	2.8473	2.8473	90.0	90.0	90.0
A15--beta-W	static	-3.5476	-3.6437	5.3498	5.3498	5.3498	90.0	90.0	90.0
oqmd-1214681	box	-3.5187	-3.6148	4.5879	8.4325	4.6579	90.0	90.0	90.0
oqmd-1215928	box	-3.4167	-3.5127	4.6743	4.6743	5.5422	90.0	90.0	120.0
mp-1239196	box	-3.3651	-3.4612	3.8767	3.8767	14.034	90.0	90.0	90.0
A4--C--dc	static	-3.3278	-3.4239	6.127	6.127	6.127	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-16511	dynamic	-5.1146	-5.1885	7.5157	7.5157	7.5932	90.0	90.0	120.0
oqmd-10499	box	-5.1063	-5.1801	7.5567	7.5567	7.5345	90.0	90.0	120.0
mp-16511	box	-5.1062	-5.1801	7.5571	7.5571	7.534	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-2856	box	-5.3033	-5.3737	4.9931	5.016	8.6745	105.3	91.3	98.6
oqmd-2782	box	-5.3028	-5.3732	4.9843	5.0175	8.6837	105.4	91.1	98.6

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1104165	dynamic	-4.1106	-4.1993	7.5325	7.5325	7.5325	90.0	90.0	90.0
mp-1104165	box	-4.1036	-4.1922	7.5322	7.5322	7.5322	90.0	90.0	90.0
oqmd-27878	box	-4.1031	-4.1918	7.527	7.527	7.527	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-30526	dynamic	-4.7511	-4.8304	12.6603	12.6603	12.6603	90.0	90.0	90.0
mp-30526	box	-4.7436	-4.823	12.6771	12.6771	12.6771	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-1498	dynamic	-4.6204	-4.6911	12.9749	12.9749	10.9191	90.0	90.0	90.0
mp-1498	box	-4.6141	-4.6848	13.1713	13.1713	10.8234	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-1213241	dynamic	-5.2257	-5.2971	14.4513	12.6049	12.2491	90.0	90.0	90.0
mp-1213241	box	-5.1936	-5.265	14.6118	12.378	12.1944	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	-5.5664	-5.6303	5.7365	5.7365	5.7365	90.0	90.0	90.0
C1--CaF2--fluorite	static	-1.9426	-2.0066	10.0686	10.0686	10.0686	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	-5.665	-5.714	5.9264	5.9264	5.9264	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-2.7495	-2.7985	9.3882	9.3882	9.3882	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	dynamic	-4.8129	-4.8783	5.9521	5.9521	5.9521	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-5.1339	-5.2059	3.7678	3.7678	3.7678	90.0	90.0	90.0
D0_3--BiF3	dynamic	-5.1127	-5.1847	5.9027	5.9027	5.9027	90.0	90.0	90.0
oqmd-299318	static	-5.106	-5.178	3.7262	3.7262	7.82	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.99	-5.062	4.8086	4.8086	4.8086	90.0	90.0	90.0
A15--Cr3Si	static	-2.6904	-2.7623	7.3052	7.3052	7.3052	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-1180309	dynamic	-6.1806	-6.2382	6.3609	6.3609	6.3609	90.0	90.0	90.0
mp-1180309	box	-6.1529	-6.2105	6.3637	6.3637	6.3637	90.0	90.0	90.0
oqmd-27876	box	-6.1513	-6.2089	6.3639	6.3639	6.3639	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-4.5042	-4.5773	3.954	3.954	3.954	90.0	90.0	90.0
oqmd-298471	dynamic	-4.4882	-4.5612	3.9453	3.9453	7.9471	90.0	90.0	90.0
D0_3--BiF3	static	-4.4668	-4.5399	6.2185	6.2185	6.2185	90.0	90.0	90.0
A15--Cr3Si	static	-4.4311	-4.5042	5.0115	5.0115	5.0115	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-10901	dynamic	-5.038	-5.0973	4.2079	4.2079	5.0699	90.0	90.0	120.0
mp-10901	box	-5.0334	-5.0926	4.2092	4.2092	5.0754	90.0	90.0	120.0
oqmd-10554	box	-5.0326	-5.0919	4.2099	4.2099	5.075	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-10555	dynamic	-5.5257	-5.5643	5.3078	10.1047	4.0835	90.0	90.0	90.0
mp-16523	box	-5.5142	-5.5528	5.3346	10.2714	4.0485	90.0	90.0	90.0
oqmd-10555	box	-5.5136	-5.5522	5.3327	10.3023	4.044	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-173	box	-4.5377	-4.62	7.5903	6.5851	8.684	90.0	90.0	90.0
oqmd-10498	box	-4.5374	-4.6197	7.5908	6.5837	8.6907	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-1194040	dynamic	-5.9005	-5.9596	12.5934	12.5934	7.4252	90.0	90.0	120.0
mp-1194040	box	-5.8714	-5.9304	12.6685	12.6685	7.5097	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-1212295	dynamic	-5.5419	-5.6084	14.6396	12.1566	12.2606	90.0	90.0	90.0
mp-1212295	box	-5.5062	-5.5726	14.5466	12.0772	12.2663	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	-38.2143	-38.2623	8.1977	8.1977	8.1977	90.0	90.0	90.0
B1--NaCl--rock-salt	box	-11.2801	-11.3281	7.4337	7.4337	7.4337	90.0	90.0	90.0
B2--CsCl	dynamic	-11.1776	-11.2256	4.0894	4.0894	4.0894	90.0	90.0	90.0
B2--CsCl	dynamic	-6.8176	-6.8656	2.838	2.838	2.838	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-5.8	-5.8479	4.4032	4.4032	4.4032	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-4.6459	-4.6939	5.756	5.756	5.756	90.0	90.0	90.0
B2--CsCl	dynamic	-2.6194	-2.6674	4.9991	4.9991	4.9991	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-1.6171	-1.665	9.1482	9.1482	9.1482	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-1.2671	-1.3151	10.6946	10.6946	10.6946	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	-272.4543	-272.4862	8.0768	8.0768	8.0768	90.0	90.0	90.0
C1--CaF2--fluorite	static	-6.3298	-6.3617	5.1671	5.1671	5.1671	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-2.0016	-2.0335	10.099	10.099	10.099	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	-107.9607	-107.9857	7.9755	7.9755	7.9755	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-5.3173	-5.3423	5.9156	5.9156	5.9156	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-2.3936	-2.4186	10.1916	10.1916	10.1916	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)
D0_3--BiF3	static	-498.8458	-498.8697	7.7282	7.7282	7.7282	90.0	90.0	90.0
L1_2--AuCu3	static	-397.8776	-397.9015	5.0419	5.0419	5.0419	90.0	90.0	90.0
A15--Cr3Si	static	-382.3453	-382.3692	6.4491	6.4491	6.4491	90.0	90.0	90.0
D0_3--BiF3	dynamic	-8.1364	-8.1603	5.6328	5.6328	5.6328	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-8.0957	-8.1196	3.5115	3.5115	3.5115	90.0	90.0	90.0
A15--Cr3Si	static	-7.9362	-7.9601	4.4649	4.4649	4.4649	90.0	90.0	90.0
oqmd-299450	box	-6.2926	-6.3165	3.072	3.072	12.0723	90.0	90.0	90.0
A15--Cr3Si	dynamic	-2.48	-2.5039	8.083	8.083	8.083	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-2.4684	-2.4923	6.6705	6.6705	6.6705	90.0	90.0	90.0
D0_3--BiF3	dynamic	-2.385	-2.4089	10.301	10.301	10.301	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-903024	dynamic	-5.1067	-5.14	5.9309	5.9309	5.9309	90.0	90.0	90.0
oqmd-941424	dynamic	-5.0354	-5.0688	5.8253	5.8253	5.8253	90.0	90.0	90.0
oqmd-898211	static	-4.7193	-4.7526	5.9098	5.9098	5.9098	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	-5.0706	-5.0967	6.0301	6.0301	6.0301	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-2.4097	-2.4358	9.7906	9.7906	9.7906	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	-5.4344	-5.4845	2.9988	2.9988	2.9988	90.0	90.0	90.0
mp-7189	dynamic	-5.3263	-5.3764	4.855	4.855	4.855	90.0	90.0	90.0
oqmd-10551	box	-5.3259	-5.3759	4.8544	4.8544	4.8544	90.0	90.0	90.0
mp-7189	box	-5.3257	-5.3758	4.8547	4.8547	4.8547	90.0	90.0	90.0
mp-669546	dynamic	-5.3131	-5.3632	15.6172	15.6172	5.2613	90.0	90.0	120.0
oqmd-10549	static	-5.311	-5.3611	15.6034	15.6034	5.2657	90.0	90.0	120.0
oqmd-10549	box	-5.3089	-5.3589	15.5969	15.5969	5.2673	90.0	90.0	120.0
mp-669546	box	-5.3085	-5.3586	15.5949	15.5949	5.268	90.0	90.0	120.0
B1--NaCl--rock-salt	static	-4.9838	-5.0338	5.0935	5.0935	5.0935	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-4.7358	-4.7859	5.7466	5.7466	5.7466	90.0	90.0	90.0
B2--CsCl	static	-3.3785	-3.4286	4.3399	4.3399	4.3399	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-1.8291	-1.8792	9.0083	9.0083	9.0083	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-2824	dynamic	-5.545	-5.5798	5.3084	4.0593	7.694	90.0	90.0	90.0
oqmd-10552	box	-5.539	-5.5738	5.3575	4.061	7.6617	90.0	90.0	90.0
mp-2824	box	-5.5372	-5.572	5.3658	4.0603	7.6579	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-5.5349	-5.5697	5.7635	5.7635	5.7635	90.0	90.0	90.0
C1--CaF2--fluorite	static	-2.6637	-2.6985	8.8964	8.8964	8.8964	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-5.5047	-5.5318	3.8973	3.8973	3.8973	90.0	90.0	90.0
oqmd-298869	dynamic	-5.4865	-5.5136	3.9012	3.9012	7.7909	90.0	90.0	90.0
D0_3--BiF3	static	-5.415	-5.4421	5.997	5.997	5.997	90.0	90.0	90.0
A15--Cr3Si	static	-5.3095	-5.3366	4.8663	4.8663	4.8663	90.0	90.0	90.0
A15--Cr3Si	static	-3.1315	-3.1586	6.8171	6.8171	6.8171	90.0	90.0	90.0
D0_3--BiF3	static	-3.0896	-3.1167	8.9486	8.9486	8.9486	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-2.9234	-2.9505	6.1018	6.1018	6.1018	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-605663	dynamic	-5.4484	-5.4679	10.9908	3.9281	8.1999	90.0	90.0	90.0
oqmd-23084	box	-5.4334	-5.4528	10.7539	3.979	8.0636	90.0	90.0	90.0
mp-605663	box	-5.4331	-5.4525	10.741	3.9813	8.0618	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	static	-294.3844	-294.3842	1.1356	1.1356	1.859	90.0	90.0	120.0
A3'--alpha-La--double-hcp	static	-294.3785	-294.3783	1.1362	1.1362	3.7142	90.0	90.0	120.0
A4--C--dc	static	-237.9398	-237.9397	2.1576	2.1576	2.1576	90.0	90.0	90.0
mp-1191484	box	-61.855	-61.8548	5.7073	5.7073	5.7073	90.0	90.0	90.0
A2--W--bcc	dynamic	-9.0564	-9.0562	2.788	2.788	2.788	90.0	90.0	90.0
A6--In--bct	dynamic	-9.0493	-9.0491	2.3146	2.3146	3.9688	90.0	90.0	90.0
A1--Cu--fcc	static	-9.0075	-9.0074	3.4746	3.4746	3.4746	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-9.0008	-9.0006	2.4518	2.4518	8.103	90.0	90.0	120.0
A3--Mg--hcp	static	-8.998	-8.9978	2.4487	2.4487	4.088	90.0	90.0	120.0
oqmd-7874	box	-8.9613	-8.9612	8.5118	8.5118	8.5118	90.0	90.0	90.0
mp-35	box	-8.9595	-8.9594	8.512	8.512	8.512	90.0	90.0	90.0
A5--beta-Sn	static	-8.9038	-8.9036	4.2508	4.2508	2.3737	90.0	90.0	90.0
A15--beta-W	dynamic	-8.9028	-8.9027	4.3856	4.3856	4.3856	90.0	90.0	90.0
mp-542909	box	-8.8544	-8.8542	5.9914	5.9914	5.9914	90.0	90.0	90.0
oqmd-7587	box	-8.8541	-8.8539	5.9908	5.9908	5.9908	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-8.6352	-8.6351	2.1918	2.1918	2.1918	90.0	90.0	90.0
A7--alpha-As	box	-8.292	-8.2919	2.9524	2.9524	8.5604	90.0	90.0	120.0
A4--C--dc	static	-7.0915	-7.0914	4.447	4.447	4.447	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-2.5654	-2.5652	4.813	4.813	15.7191	90.0	90.0	120.0
A3--Mg--hcp	box	-2.5654	-2.5652	4.813	4.813	7.8596	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-2.5654	-2.5652	6.8066	6.8066	6.8066	90.0	90.0	90.0
A15--beta-W	dynamic	-2.405	-2.4049	8.3667	8.3667	8.3667	90.0	90.0	90.0
A2--W--bcc	dynamic	-2.3933	-2.3931	5.2715	5.2715	5.2715	90.0	90.0	90.0
A5--beta-Sn	box	-1.433	-1.4328	8.9846	8.9846	4.6398	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-1.2943	-1.2941	4.816	4.816	4.816	90.0	90.0	90.0
A4--C--dc	dynamic	-0.8584	-0.8583	11.1234	11.1234	11.1234	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-758104	box	-1.997	-1.9996	6.0389	6.0389	14.6343	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	-92.9389	-92.9401	7.9007	7.9007	7.9007	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.3118	-3.3131	5.9289	5.9289	5.9289	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-1.6948	-1.6961	10.3394	10.3394	10.3394	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)
D0_3--BiF3	static	-191.9687	-191.9696	7.6255	7.6255	7.6255	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-151.6841	-151.685	5.0141	5.0141	5.0141	90.0	90.0	90.0
A15--Cr3Si	static	-107.5524	-107.5533	6.4116	6.4116	6.4116	90.0	90.0	90.0
D0_3--BiF3	static	-5.8672	-5.8681	5.8796	5.8796	5.8796	90.0	90.0	90.0
L1_2--AuCu3	static	-5.7983	-5.7993	3.6349	3.6349	3.6349	90.0	90.0	90.0
oqmd-298655	static	-5.7547	-5.7557	3.4804	3.4804	8.108	90.0	90.0	90.0
oqmd-298655	box	-5.6709	-5.6718	3.7112	3.7112	7.1203	90.0	90.0	90.0
A15--Cr3Si	static	-5.6024	-5.6033	4.663	4.663	4.663	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-2.3971	-2.398	6.7165	6.7165	6.7165	90.0	90.0	90.0
A15--Cr3Si	dynamic	-2.3214	-2.3223	8.2175	8.2175	8.2175	90.0	90.0	90.0
D0_3--BiF3	dynamic	-2.2346	-2.2355	10.4272	10.4272	10.4272	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-1078895	dynamic	-4.9498	-4.9523	5.9957	8.6158	4.1472	90.0	90.0	90.0
oqmd-684936	box	-4.1684	-4.1709	7.5631	8.1919	3.578	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	box	-83.833	-83.835	3.9145	3.9145	3.9145	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-22.9962	-22.9981	7.2315	7.2315	7.2315	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-16.0258	-16.0278	7.8914	7.8914	7.8914	90.0	90.0	90.0
L1_0--AuCu	static	-4.8026	-4.8045	2.4667	2.4667	4.2779	90.0	90.0	90.0
B2--CsCl	static	-3.9085	-3.9104	3.0152	3.0152	3.0152	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-3.4157	-3.4177	6.1235	6.1235	6.1235	90.0	90.0	90.0
L1_0--AuCu	dynamic	-2.3279	-2.3299	4.6132	4.6132	6.6373	90.0	90.0	90.0
B2--CsCl	static	-2.1289	-2.1309	5.2008	5.2008	5.2008	90.0	90.0	90.0
B1--NaCl--rock-salt	box	-2.0748	-2.0768	5.8144	5.8144	5.8144	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-1.4346	-1.4366	9.1432	9.1432	9.1432	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.9838	-0.9858	10.9349	10.9349	10.9349	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	-6.5097	-6.5124	7.7937	7.7937	7.7937	90.0	90.0	90.0
mp-1102640	dynamic	-4.7903	-4.793	5.1273	3.9473	8.6077	90.0	90.0	90.0
C1--CaF2--fluorite	static	-4.2325	-4.2351	5.9759	5.9759	5.9759	90.0	90.0	90.0
mp-1102640	box	-4.0851	-4.0878	5.3478	3.9727	8.1039	90.0	90.0	90.0
C1--CaF2--fluorite	static	-1.3551	-1.3578	10.7162	10.7162	10.7162	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-1221576	box	-4.6676	-4.6706	2.6947	2.6947	27.4096	90.0	90.0	120.0
mp-31138	dynamic	-4.2994	-4.3025	3.889	3.889	15.6314	90.0	90.0	90.0
mp-31138	box	-4.297	-4.3001	3.8862	3.8862	15.661	90.0	90.0	90.0
oqmd-17678	box	-4.2968	-4.2998	3.8861	3.8861	15.6623	90.0	90.0	90.0
oqmd-298701	dynamic	-4.2948	-4.2978	3.8809	3.8809	7.8691	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.2932	-4.2963	3.8901	3.8901	3.8901	90.0	90.0	90.0
mp-1186013	dynamic	-4.2425	-4.2455	5.5219	5.5219	4.3334	90.0	90.0	120.0
mp-1186013	box	-4.2378	-4.2408	5.5149	5.5149	4.3417	90.0	90.0	120.0
D0_3--BiF3	dynamic	-4.1967	-4.1998	6.032	6.032	6.032	90.0	90.0	90.0
A15--Cr3Si	static	-4.0228	-4.0258	4.8936	4.8936	4.8936	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-2.3856	-2.3887	6.3942	6.3942	6.3942	90.0	90.0	90.0
D0_3--BiF3	static	-2.1706	-2.1737	7.9531	7.9531	7.9531	90.0	90.0	90.0
D0_3--BiF3	static	-2.1249	-2.128	10.0529	10.0529	10.0529	90.0	90.0	90.0
A15--Cr3Si	static	-2.0313	-2.0344	8.0471	8.0471	8.0471	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-1.5483	-1.5514	4.9862	4.9862	4.9862	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	-5.1945	-5.1986	3.9211	3.9211	3.9211	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-5.1372	-5.1413	2.8041	2.8041	4.1927	90.0	90.0	120.0
oqmd-1216074	static	-5.133	-5.1371	2.8066	2.8066	19.0622	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-5.1305	-5.1346	2.8036	2.8036	8.5514	90.0	90.0	120.0
oqmd-1215269	box	-5.1079	-5.112	2.7902	4.8472	4.2103	90.0	90.0	90.0
oqmd-1214913	dynamic	-4.9791	-4.9832	6.76	6.76	6.76	90.0	90.0	90.0
A2--W--bcc	static	-4.9756	-4.9797	2.9757	2.9757	2.9757	90.0	90.0	90.0
oqmd-1214913	box	-4.9611	-4.9652	6.5888	6.5888	6.5888	90.0	90.0	90.0
oqmd-1214735	box	-4.928	-4.9321	3.9402	8.8745	3.9402	90.0	90.0	90.0
A15--beta-W	static	-4.9194	-4.9236	4.8458	4.8458	4.8458	90.0	90.0	90.0
oqmd-1214824	dynamic	-4.9012	-4.9053	9.4951	9.4951	9.4951	90.0	90.0	90.0
oqmd-1214824	box	-4.8993	-4.9034	9.5038	9.5038	9.5038	90.0	90.0	90.0
oqmd-1215091	box	-4.5065	-4.5106	4.078	9.3828	3.2125	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-4.2733	-4.2775	2.6761	2.6761	2.6761	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-4.2717	-4.2758	2.7952	2.7952	2.7952	90.0	90.0	90.0
A5--beta-Sn	static	-4.1851	-4.1892	5.524	5.524	2.5636	90.0	90.0	90.0
A3--Mg--hcp	box	-4.1376	-4.1417	3.3402	3.3402	3.2834	90.0	90.0	120.0
A4--C--dc	dynamic	-4.1315	-4.1356	5.926	5.926	5.926	90.0	90.0	90.0
A7--alpha-As	box	-3.9588	-3.9629	3.9826	3.9826	10.6294	90.0	90.0	120.0
A5--beta-Sn	box	-2.9165	-2.9206	8.4523	8.4523	2.5226	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-2.6209	-2.6251	6.208	6.208	6.208	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-2.6209	-2.6251	4.3897	4.3897	14.3368	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-2.6209	-2.6251	4.3897	4.3897	7.1684	90.0	90.0	120.0
A2--W--bcc	dynamic	-2.5842	-2.5884	4.5343	4.5343	4.5343	90.0	90.0	90.0
A15--beta-W	static	-2.5592	-2.5633	6.9885	6.9885	6.9885	90.0	90.0	90.0
A1--Cu--fcc	static	-2.0453	-2.0495	5.1569	5.1569	5.1569	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-1.9745	-1.9787	3.6359	3.6359	12.2073	90.0	90.0	120.0
A5--beta-Sn	static	-1.9368	-1.9409	8.2405	8.2405	3.926	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-1.8794	-1.8835	4.4142	4.4142	4.4142	90.0	90.0	90.0
A3--Mg--hcp	box	-1.4969	-1.501	4.3573	4.3573	9.9779	90.0	90.0	120.0
oqmd-1215982	box	-1.388	-1.3921	3.6848	3.6848	4.8766	90.0	90.0	120.0
A4--C--dc	dynamic	-1.2172	-1.2213	9.0426	9.0426	9.0426	90.0	90.0	90.0
A4--C--dc	dynamic	-1.0789	-1.083	10.0586	10.0586	10.0586	90.0	90.0	90.0
A15--beta-W	static	-0.5736	-0.5777	10.3057	10.3057	10.3057	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:

55.698	29.874	29.874	0.0	-0.0	0.0
29.874	55.698	29.874	0.0	0.0	0.0
29.874	29.874	55.698	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	8.982	0.0	0.0
-0.0	-0.0	-0.0	-0.0	8.982	0.0
-0.0	0.0	-0.0	-0.0	-0.0	8.982

55.697	29.873	29.873	0.0	-0.0	0.0
29.873	55.697	29.873	0.0	-0.0	0.0
29.873	29.873	55.697	-0.0	-0.0	0.0
-0.0	0.0	0.0	8.982	0.0	0.0
0.0	-0.0	0.0	0.0	8.982	0.0
0.0	0.0	-0.0	0.0	-0.0	8.982

46.04	9.914	9.914	0.0	-0.0	0.0
9.914	46.04	9.914	0.0	0.0	-0.0
9.914	9.914	46.04	0.0	-0.0	-0.0
0.0	0.0	-0.0	-12.163	0.0	-0.0
-0.0	-0.0	-0.0	0.0	-12.163	-0.0
0.0	-0.0	-0.0	0.0	0.0	-12.163

45.502	10.183	10.183	-0.0	0.0	-0.0
10.183	45.502	10.183	-0.0	-0.0	0.0
10.183	10.183	45.502	-0.0	0.0	0.0
-0.0	-0.0	0.0	-12.163	-0.0	-0.0
0.0	0.0	0.0	-0.0	-12.163	0.0
0.0	0.0	0.0	-0.0	0.0	-12.163

46.041	9.915	9.915	0.0	0.0	0.0
9.915	46.041	9.915	0.0	-0.0	-0.0
9.915	9.915	46.041	0.0	0.0	-0.0
-0.0	-0.0	-0.0	-12.163	0.0	0.0
-0.0	-0.0	-0.0	0.0	-12.163	-0.0
-0.0	-0.0	-0.0	0.0	0.0	-12.163

45.501	10.183	10.183	-0.0	-0.0	0.0
10.183	45.501	10.183	-0.0	0.0	0.0
10.183	10.183	45.501	-0.0	0.0	0.0
0.0	0.0	0.0	-12.163	-0.0	0.0
0.0	0.0	0.0	-0.0	-12.163	0.0
0.0	0.0	0.0	-0.0	-0.0	-12.163

63.106	57.155	57.155	-0.0	-0.0	-0.0
57.155	63.106	57.155	0.0	0.0	-0.0
57.155	57.155	63.106	0.0	0.0	0.0
0.0	0.0	0.0	33.106	0.0	-0.0
0.0	0.0	0.0	0.0	33.106	-0.0
0.0	0.0	0.0	-0.0	-0.0	33.106

50.19	30.318	40.988	0.0	0.0	-0.0
30.256	50.251	40.988	0.0	0.0	-0.0
40.988	40.988	74.275	0.0	0.0	-0.0
0.0	0.0	0.0	20.421	0.0	-0.0
-0.0	0.0	0.0	0.0	20.421	-0.0
-0.0	0.0	0.0	0.0	0.0	9.936

50.172	30.336	40.988	0.0	0.0	-0.0
30.318	50.19	40.988	0.0	0.0	-0.0
40.988	40.988	74.275	0.0	0.0	-0.0
0.0	-0.0	0.0	20.421	0.0	-0.0
-0.0	0.0	0.0	0.0	20.421	-0.0
-0.0	0.0	0.0	0.0	0.0	9.998

49.817	29.714	46.1	0.0	0.0	0.0
29.309	50.222	46.1	0.0	0.0	0.0
46.1	46.1	102.49	0.0	0.0	0.0
-0.0	0.0	0.0	27.018	0.0	0.0
-0.0	0.0	0.0	0.0	27.018	0.0
-0.0	0.0	0.0	0.0	0.0	10.457

50.222	29.308	46.1	0.0	0.0	0.0
29.308	50.222	46.1	0.0	0.0	0.0
46.1	46.1	102.49	0.0	0.0	0.0
0.0	-0.0	0.0	27.018	0.0	0.0
-0.0	0.0	0.0	0.0	27.018	0.0
-0.0	0.0	0.0	0.0	0.0	10.457

49.817	29.713	46.1	0.0	0.0	0.0
29.713	49.816	46.1	0.0	0.0	0.0
46.099	46.099	102.49	-0.0	0.0	0.0
0.0	-0.0	0.0	27.018	0.0	0.0
-0.0	0.0	0.0	0.0	27.018	0.0
-0.0	0.0	-0.0	0.0	0.0	10.052

49.818	29.714	46.101	-0.0	-0.0	-0.0
29.714	49.818	46.101	-0.0	-0.0	-0.0
46.1	46.1	102.49	-0.0	-0.0	-0.0
-0.0	0.0	-0.0	27.018	-0.0	-0.0
0.0	-0.0	-0.0	-0.0	27.018	-0.0
0.0	-0.0	0.0	-0.0	-0.0	10.052

50.296	29.381	46.171	0.0	0.0	0.0
29.787	49.89	46.171	-0.0	0.0	0.0
46.171	46.171	102.544	-0.0	-0.0	0.0
-0.0	0.0	-0.0	27.016	0.0	0.0
-0.0	0.0	-0.0	-0.0	27.016	0.0
-0.0	0.0	-0.0	-0.0	0.0	10.052

49.89	29.787	46.17	0.0	0.0	0.0
29.381	50.296	46.17	-0.0	0.0	0.0
46.17	46.17	102.544	-0.0	0.0	0.0
0.0	-0.0	0.0	27.016	0.0	0.0
-0.0	0.0	0.0	-0.0	27.016	0.0
-0.0	0.0	0.0	0.0	0.0	10.457

49.89	29.786	46.17	-0.0	-0.0	0.0
29.786	49.89	46.17	-0.0	0.0	0.0
46.17	46.17	102.544	0.0	0.0	0.0
0.0	-0.0	0.0	27.016	0.0	0.0
-0.0	0.0	0.0	-0.0	27.016	0.0
-0.0	0.0	0.0	-0.0	0.0	10.457

50.297	29.382	46.171	0.0	-0.0	-0.0
29.382	50.297	46.171	0.0	-0.0	-0.0
46.171	46.171	102.544	0.0	-0.0	-0.0
-0.0	0.0	-0.0	27.016	-0.0	-0.0
0.0	-0.0	-0.0	-0.0	27.016	-0.0
0.0	-0.0	-0.0	-0.0	-0.0	10.457

20.363	36.162	36.162	0.0	-0.0	0.0
36.162	20.363	36.162	0.0	-0.0	0.0
36.162	36.162	20.363	0.0	0.0	0.0
0.0	0.0	0.0	27.109	0.0	-0.0
0.0	0.0	0.0	-0.0	27.109	-0.0
0.0	0.0	-0.0	-0.0	-0.0	27.109

71.378	16.542	15.35	0.0	0.0	-0.0
16.542	71.378	15.35	0.0	0.0	-0.0
15.35	15.35	112.817	0.0	0.0	0.0
0.0	0.0	-0.0	-3.292	0.0	-0.0
0.0	0.0	-0.0	0.0	-3.292	-0.0
-0.0	-0.0	-0.0	0.0	0.0	6.516

43.893	44.027	15.35	-0.0	-0.0	0.0
44.027	43.893	15.35	-0.0	-0.0	0.0
15.35	15.35	112.817	-0.0	-0.0	0.0
-0.0	-0.0	0.0	-3.292	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	-3.292	0.0
0.0	-0.0	0.0	-0.0	-0.0	6.516

1.159	86.762	15.35	-0.0	-0.0	-0.0
86.762	1.159	15.35	-0.0	0.0	-0.0
15.35	15.35	112.817	0.0	0.0	-0.0
0.0	0.0	0.0	-3.292	0.0	-0.0
0.0	0.0	0.0	0.0	-3.292	-0.0
-0.0	-0.0	0.0	0.0	0.0	6.516

77.45	9.391	9.391	0.0	0.0	0.0
9.391	77.45	9.391	0.0	-0.0	-0.0
9.391	9.391	77.45	0.0	0.0	-0.0
-0.0	-0.0	-0.0	0.11	0.0	-0.0
-0.0	-0.0	-0.0	0.0	0.11	-0.0
-0.0	-0.0	-0.0	0.0	0.0	0.11

77.45	9.39	9.39	0.0	0.0	-0.0
9.39	77.45	9.39	0.0	0.0	0.0
9.39	9.39	77.45	0.0	0.0	0.0
-0.0	-0.0	-0.0	0.11	0.0	0.0
-0.0	-0.0	-0.0	0.0	0.11	-0.0
-0.0	-0.0	-0.0	0.0	-0.0	0.11

77.449	9.391	9.391	-0.0	0.0	0.0
9.391	77.449	9.391	-0.0	-0.0	0.0
9.391	9.391	77.449	-0.0	-0.0	0.0
0.0	0.0	0.0	0.11	-0.0	0.0
0.0	0.0	0.0	-0.0	0.11	0.0
0.0	0.0	0.0	-0.0	-0.0	0.11

29.162	25.655	15.926	-0.0	0.0	0.0
25.655	29.162	15.926	0.0	0.0	0.0
16.751	16.751	52.414	-0.0	0.0	0.0
-0.0	0.0	-0.0	3.605	0.0	0.0
0.0	0.0	-0.0	0.0	3.605	0.0
-0.0	-0.0	0.0	0.0	0.0	15.412

8.29	41.789	17.154	0.0	-0.0	-0.0
41.789	8.29	17.154	0.0	-0.0	-0.0
15.523	15.523	53.051	-0.0	-0.0	-0.0
0.0	-0.0	0.0	3.605	-0.0	-0.0
-0.0	-0.0	0.0	-0.0	3.605	-0.0
0.0	0.0	-0.0	-0.0	-0.0	15.412

20.835	25.607	18.097	-0.0	-0.0	-0.0
25.607	20.835	18.097	-0.0	-0.0	-0.0
16.751	16.751	52.414	-0.0	-0.0	-0.0
0.0	0.0	-0.0	0.166	-0.0	-0.0
0.0	0.0	-0.0	0.0	0.166	-0.0
0.0	0.0	-0.0	0.0	-0.0	15.412

66.797	33.411	33.722	-0.638	-2.489	-2.802
180.555	125.981	-103.682	23.398	-271.983	33.14
13.046	41.246	57.684	13.726	-142.447	21.507
-0.706	-0.483	1.194	15.519	-0.111	-0.384
-20.733	6.745	-8.479	12.394	-129.791	21.308
-1.134	-1.037	-0.329	-0.384	-1.473	15.243

-182.96	13.457	226.284	32.427	273.515	3.521
-111.28	-18.405	174.776	-24.292	272.294	-35.939
-200.816	14.764	248.315	35.051	275.011	5.571
20.585	-7.055	10.64	0.637	143.248	-22.158
0.698	-0.308	1.001	-0.111	15.756	-0.814
-1.134	-1.037	-0.329	-0.384	-1.473	15.243

29.37	32.523	54.092	2.604	26.99	-1.643
20.048	46.587	49.462	-2.832	27.359	-4.852
33.885	33.726	70.776	1.194	1.001	-0.286
-15.346	-7.317	15.777	6.535	27.252	-3.745
-13.615	-7.03	14.735	-2.378	36.452	-3.785
-1.134	-1.037	-0.329	-0.384	-1.473	15.243

55.904	34.765	33.132	-1.026	-3.102	-2.309
33.236	65.845	33.674	-1.138	-0.308	-1.034
36.625	36.246	59.083	2.004	-1.811	0.194
-1.086	-0.19	1.188	13.172	-1.5	-0.209
0.501	0.024	0.783	0.078	12.021	-0.196
-1.41	-1.1	-0.358	-0.306	-2.429	13.053