× 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.

2011--Apostol-F-Mishin-Y--Al-Cu

Citation: F. Apostol, and Y. Mishin (2011), "Interatomic potential for the Al-Cu system", Physical Review B, 83(5), 054116. DOI: 10.1103/physrevb.83.054116.

Abstract: An angular-dependent interatomic potential has been developed for the Al-Cu system based on existing embedded-atom method potentials for Al and Cu and fitting of the cross-interaction functions to experimental and first-principles data. The potential reproduces lattice parameters, formation energies, and elastic constants of the θ and θ′ phases of this system. It predicts the θ′ phase to be more stable than θ at 0 K but to become less stable at hight temperatures due to vibrational entropy. The temperate and entropy of this phase transformation are in good agreement with previous first-principles calculations [C. Wolverton and V. Ozoliņš, Phys. Rev. Lett. 86, 5518 (2001)]. The potential provides a reasonable description of the phase stability across the Al-Cu phase diagram, dilute heats of solution, and other thermodynamic properties. It has also been tested for generalized stacking fault energies in the presence of a copper layer embedded in Al. This configuration bears some resemblance to Guinier-Preston zones that strengthen Al-Cu alloys. The trends predicted by the potential for uniform shearing of this configuration are in agreement with results of first-principles density-functional calculations performed in this work. The potential is expected to be suitable for atomistic simulations of precipitation hardening of Al-Cu alloys.

Notes: Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ.

ADP tabulated functions (2011--Apostol-F--Al-Cu--table--ipr1)

Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 16 Mar. 2011.
File(s):

LAMMPS pair_style adp (2011--Apostol-F--Al-Cu--LAMMPS--ipr1)

See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution and listed as having been created by CV Singh (Cornell). The tabulated functions and their numerical derivatives appear consistent between this file and the tables listed above.
File(s):

AlCu.adp

Implementation Information

This page displays computed properties for the 2011--Apostol-F--Al-Cu--LAMMPS--ipr1 implementation of the 2011--Apostol-F-Mishin-Y--Al-Cu potential. Computed values for other implementations can be seen by clicking on the links below:

2011--Apostol-F--Al-Cu--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

2011--Apostol-F--Al-Cu--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2011--Apostol-F--Al-Cu--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

2011--Apostol-F--Al-Cu--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	4.05	4.05	4.05	90.0	90.0	90.0
A15--beta-W	dynamic	-3.3469	-3.3469	5.1467	5.1467	5.1467	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.3439	-3.3439	2.8458	2.8458	9.5344	90.0	90.0	120.0
oqmd-1216017	static	-3.3395	-3.3395	2.8378	2.8378	21.6705	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.3322	-3.3322	2.8191	2.8191	4.9445	90.0	90.0	120.0
oqmd-1214770	dynamic	-3.3221	-3.3221	10.0139	10.0139	10.0139	90.0	90.0	90.0
oqmd-1214859	dynamic	-3.3209	-3.3209	7.019	7.019	7.019	90.0	90.0	90.0
oqmd-1214770	box	-3.3197	-3.3197	10.0175	10.0175	10.0175	90.0	90.0	90.0
oqmd-1214859	box	-3.3168	-3.3168	7.0154	7.0154	7.0154	90.0	90.0	90.0
mp-1245129	dynamic	-3.2841	-3.2841	11.7643	12.1781	12.2322	98.0	91.9	92.4
mp-1244953	dynamic	-3.2839	-3.2839	12.0991	12.1019	12.1177	80.6	82.5	85.9
mp-1245152	dynamic	-3.2807	-3.2807	11.7047	11.8705	12.5247	93.4	92.2	93.1
mp-1245307	dynamic	-3.2799	-3.2799	11.6441	12.0354	12.3699	91.9	92.2	90.8
A2--W--bcc	static	-3.2545	-3.2545	3.2354	3.2354	3.2354	90.0	90.0	90.0
mp-1245129	box	-3.2541	-3.2541	11.7117	12.1208	12.4372	94.0	92.8	95.9
mp-1244953	box	-3.2472	-3.2472	12.0478	12.0627	12.2688	86.7	80.5	87.3
mp-1245152	box	-3.2433	-3.2433	11.9169	12.126	12.2354	92.2	91.7	96.3
mp-1245307	box	-3.2418	-3.2418	11.9452	12.1653	12.1829	90.8	93.7	92.6
mp-1245067	box	-3.2304	-3.2304	11.9648	12.269	12.2729	92.6	93.9	97.6
oqmd-1215037	box	-3.204	-3.204	2.7991	4.9898	10.8154	90.0	90.0	90.0
oqmd-1214681	box	-3.0389	-3.0389	4.3086	8.3969	4.4766	90.0	90.0	90.0
A5--beta-Sn	static	-3.0359	-3.0359	5.3506	5.3506	2.7773	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-2.9614	-2.9614	2.7407	2.7407	2.7407	90.0	90.0	90.0
mp-1239196	static	-2.8144	-2.8144	3.7409	3.7409	13.4205	90.0	90.0	90.0
mp-1239196	box	-2.802	-2.802	3.7978	3.7978	13.3379	90.0	90.0	90.0
A4--C--dc	static	-2.4691	-2.4691	6.0465	6.0465	6.0465	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	-3.6226	-3.6226	5.6488	5.6488	5.6488	90.0	90.0	90.0
mp-998	dynamic	-3.6098	-3.6098	5.935	5.935	4.9079	90.0	90.0	90.0
oqmd-7789	box	-3.5956	-3.5956	5.9497	5.9497	4.8424	90.0	90.0	90.0
mp-998	box	-3.5937	-3.5937	5.9493	5.9493	4.8381	90.0	90.0	90.0
oqmd-19477	static	-3.4226	-3.4226	4.0731	4.0731	2.8026	90.0	90.0	90.0
oqmd-1231468	box	-3.1152	-3.1152	5.983	5.983	2.9857	90.0	90.0	90.0
oqmd-1240092	box	-2.1545	-2.1545	9.1	9.1	9.1	90.0	90.0	90.0
oqmd-1240092	static	-2.0423	-2.0423	10.244	10.244	10.244	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0574	-0.0574	12.7311	12.7311	12.7311	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-425545	box	-3.227	-3.227	6.2398	6.2398	13.701	90.0	90.0	120.0
oqmd-1250633	box	-2.8891	-2.8891	6.3694	4.0361	13.2986	90.0	90.9	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-324714	dynamic	-3.5545	-3.5545	5.4153	5.4153	4.0821	90.0	90.0	120.0
mp-985825	dynamic	-3.5338	-3.5338	2.7836	2.7836	7.5856	90.0	90.0	90.0
mp-985825	box	-3.5133	-3.5133	2.7846	2.7846	7.6343	90.0	90.0	90.0
oqmd-299625	dynamic	-3.451	-3.451	3.7525	3.7525	7.8455	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.4342	-3.4342	4.8242	4.8242	4.8242	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.3147	-3.3147	5.7169	5.7169	5.7169	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.3053	-3.3053	3.8008	3.8008	3.8008	90.0	90.0	90.0
A15--Cr3Si	static	-1.9465	-1.9465	6.214	6.214	6.214	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-10886	dynamic	-3.7768	-3.7768	3.987	3.987	4.961	90.0	90.0	120.0
mp-10886	box	-3.7689	-3.7689	3.9725	3.9725	4.997	90.0	90.0	120.0
oqmd-10431	box	-3.7663	-3.7663	3.9738	3.9738	4.9952	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-1228752	dynamic	-3.6054	-3.6055	3.5127	3.5127	17.6132	90.0	90.0	90.0
mp-1228752	box	-3.5901	-3.5901	3.5308	3.5308	17.1528	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-593	box	-3.7561	-3.7561	8.3619	8.3619	8.3619	90.0	90.0	90.0
oqmd-32772	box	-3.7541	-3.7541	8.3632	8.3632	8.3632	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	-4.0853	-4.0853	2.8428	2.8428	2.8428	90.0	90.0	90.0
oqmd-1217516	box	-3.9147	-3.9148	4.0256	2.8097	3.9929	90.0	90.0	90.0
oqmd-7239	box	-3.7714	-3.7715	11.5892	3.9105	6.6946	90.0	122.9	90.0
mp-2500	box	-3.7714	-3.7714	11.5831	3.9111	6.6981	90.0	122.9	90.0
oqmd-1227982	dynamic	-3.6965	-3.6965	3.1355	3.1355	3.0777	90.0	90.0	120.0
B1--NaCl--rock-salt	dynamic	-3.5285	-3.5285	4.9259	4.9259	4.9259	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.9876	-2.9876	4.8038	4.8038	4.8038	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.9813	-2.9813	5.0601	5.0601	5.0601	90.0	90.0	90.0
B2--CsCl	dynamic	-0.0861	-0.0861	6.3656	6.3656	6.3656	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0654	-0.0654	11.0187	11.0187	11.0187	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0441	-0.0441	12.7143	12.7143	12.7143	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	-3.5888	-3.5888	5.5181	5.5181	5.5181	90.0	90.0	90.0
oqmd-1240091	static	-2.0329	-2.033	11.0429	11.0429	11.0429	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0588	-0.0588	12.7143	12.7143	12.7143	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-1183216	dynamic	-3.8494	-3.8494	5.0291	5.0291	4.0361	90.0	90.0	120.0
mp-1183216	box	-3.8435	-3.8435	5.0286	5.0286	4.0355	90.0	90.0	120.0
mp-12802	dynamic	-3.7975	-3.7975	4.1148	4.9574	4.4123	90.0	90.0	90.0
mp-12802	box	-3.7789	-3.779	4.128	4.9636	4.3738	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.7665	-3.7666	5.5477	5.5477	5.5477	90.0	90.0	90.0
oqmd-303630	dynamic	-3.7396	-3.7396	3.5002	3.5002	7.3273	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.6909	-3.691	4.4602	4.4602	4.4602	90.0	90.0	90.0
oqmd-303630	box	-3.6699	-3.6699	3.6499	3.6499	6.4545	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.6569	-3.657	3.5098	3.5098	3.5098	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0661	-0.0662	7.7875	7.7875	7.7875	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0441	-0.0441	12.7143	12.7143	12.7143	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-27724	dynamic	-3.6727	-3.6727	6.1558	6.1558	6.1558	90.0	90.0	90.0
oqmd-27724	box	-3.6575	-3.6576	6.1521	6.1521	6.1521	90.0	90.0	90.0
mp-1182885	box	-3.6527	-3.6527	6.1498	6.1498	6.1498	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	-3.54	-3.54	3.615	3.615	3.615	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-3.536	-3.5361	2.5561	2.5561	8.3374	90.0	90.0	120.0
oqmd-1216034	dynamic	-3.5347	-3.5348	2.5561	2.5561	18.7497	90.0	90.0	120.0
oqmd-1216034	box	-3.5347	-3.5347	2.5561	2.5561	18.7508	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.5322	-3.5322	2.5561	2.5561	4.1624	90.0	90.0	120.0
oqmd-1215232	box	-3.5317	-3.5318	2.5459	4.4447	4.1632	90.0	90.0	90.0
A6--In--bct	static	-3.4951	-3.4951	2.941	2.941	2.7345	90.0	90.0	90.0
A2--W--bcc	static	-3.4945	-3.4945	2.8683	2.8683	2.8683	90.0	90.0	90.0
oqmd-1214876	static	-3.4715	-3.4715	6.2347	6.2347	6.2347	90.0	90.0	90.0
oqmd-1214876	box	-3.4711	-3.4711	6.2331	6.2331	6.2331	90.0	90.0	90.0
oqmd-1214787	dynamic	-3.4701	-3.4701	8.8814	8.8814	8.8814	90.0	90.0	90.0
oqmd-1214787	box	-3.47	-3.47	8.8815	8.8815	8.8815	90.0	90.0	90.0
A15--beta-W	dynamic	-3.4542	-3.4542	4.5959	4.5959	4.5959	90.0	90.0	90.0
mp-1059259	box	-3.4011	-3.4011	8.0257	2.4568	2.5149	90.0	90.1	90.0
mp-1120774	box	-3.3941	-3.3941	2.5394	2.5394	24.7603	90.0	90.0	120.0
oqmd-1215054	box	-3.3826	-3.3826	4.2653	9.0835	2.5763	90.0	90.0	90.0
oqmd-1214698	box	-3.3064	-3.3065	3.3449	8.5689	3.6207	90.0	90.0	90.0
oqmd-1277912	static	-3.2795	-3.2796	11.4263	11.4263	11.4263	90.0	90.0	90.0
oqmd-1277912	box	-3.2792	-3.2792	11.4233	11.4233	11.4233	90.0	90.0	90.0
A5--beta-Sn	box	-3.2294	-3.2295	4.6353	4.6353	2.4346	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.1068	-3.1069	2.3928	2.3928	2.3928	90.0	90.0	90.0
A7--alpha-As	box	-2.7848	-2.7848	3.2256	3.2256	10.3067	90.0	90.0	120.0
oqmd-1215945	box	-2.7539	-2.754	4.041	4.041	4.4818	90.0	90.0	120.0
A4--C--dc	static	-2.4192	-2.4192	5.3546	5.3546	5.3546	90.0	90.0	90.0
mp-1056079	static	-1.4841	-1.4842	11.8429	2.2852	22.7476	90.0	101.9	90.0
A3'--alpha-La--double-hcp	box	-0.0	-0.0	5.5151	5.5151	18.0266	90.0	90.0	120.0
A3--Mg--hcp	box	-0.0	-0.0	5.5151	5.5151	9.0133	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.0	-0.0	7.8065	7.8065	7.8065	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-0.0	-0.0	5.52	5.52	18.0282	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-0.0	-0.0	5.52	5.52	9.0141	90.0	90.0	120.0
A2--W--bcc	dynamic	-0.0	-0.0	6.3739	6.3739	6.3739	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.0	-0.0	5.52	5.52	5.52	90.0	90.0	90.0
A4--C--dc	dynamic	-0.0	-0.0	12.7479	12.7479	12.7479	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.0	-0.0	10.6448	10.6448	5.8547	90.0	90.0	90.0
A6--In--bct	dynamic	-0.0	-0.0	5.52	5.52	8.28	90.0	90.0	90.0
A7--alpha-As	dynamic	-0.0	-0.0	8.2469	8.2469	22.9018	90.0	90.0	120.0
A15--beta-W	dynamic	-0.0	-0.0	11.04	11.04	11.04	90.0	90.0	90.0
A15--beta-W	box	0.0	-0.0	11.0355	11.0355	11.0355	90.0	90.0	90.0
A4--C--dc	box	0.0	-0.0	12.7427	12.7427	12.7427	90.0	90.0	90.0
A5--beta-Sn	box	0.0	-0.0	10.6414	10.6414	5.8455	90.0	90.0	90.0
Ah--alpha-Po--sc	box	0.0	-0.0	5.5177	5.5177	5.5177	90.0	90.0	90.0
A2--W--bcc	box	0.0	-0.0	6.3713	6.3713	6.3713	90.0	90.0	90.0
A1--Cu--fcc	box	0.0	-0.0	7.8032	7.8032	7.8032	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:

113.54	61.297	61.297	0.0	-0.0	0.0
61.297	113.54	61.297	0.0	0.0	0.0
61.297	61.297	113.54	0.0	-0.0	-0.0
-0.0	-0.0	-0.0	31.596	0.0	-0.0
-0.0	-0.0	-0.0	0.0	31.596	-0.0
-0.0	-0.0	-0.0	-0.0	-0.0	31.596

113.54	61.297	61.297	-0.0	0.0	-0.0
61.297	113.54	61.297	-0.0	-0.0	-0.0
61.297	61.297	113.54	-0.0	-0.0	0.0
0.0	0.0	0.0	31.596	-0.0	0.0
-0.0	0.0	0.0	-0.0	31.596	-0.0
-0.0	0.0	0.0	-0.0	0.0	31.596

113.54	61.297	61.297	-0.0	0.0	0.0
61.297	113.54	61.297	-0.0	0.0	0.0
61.297	61.297	113.54	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	31.596	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	31.596	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	31.596

113.54	61.297	61.297	0.0	0.0	0.0
61.297	113.54	61.297	-0.0	-0.0	-0.0
61.297	61.297	113.54	0.0	0.0	0.0
0.0	0.0	0.0	31.596	0.0	0.0
0.0	0.0	0.0	0.0	31.596	-0.0
0.0	0.0	0.0	0.0	-0.0	31.596

113.539	61.297	61.297	-0.0	-0.0	-0.0
61.297	113.539	61.297	-0.0	0.0	-0.0
61.297	61.297	113.539	-0.0	0.0	0.0
-0.0	-0.0	-0.0	31.596	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	31.596	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	31.596

206.712	83.793	83.793	0.0	0.0	-0.0
83.793	206.712	83.793	0.0	0.0	-0.0
83.793	83.793	206.712	-0.0	-0.0	-0.0
0.0	-0.0	-0.0	43.073	0.0	-0.0
-0.0	-0.0	-0.0	0.0	43.073	-0.0
-0.0	-0.0	-0.0	0.0	0.0	43.073

206.712	83.793	83.793	-0.0	-0.0	0.0
83.793	206.712	83.793	-0.0	-0.0	0.0
83.793	83.793	206.712	0.0	0.0	0.0
-0.0	0.0	0.0	43.073	-0.0	-0.0
-0.0	0.0	0.0	-0.0	43.073	0.0
0.0	0.0	0.0	-0.0	-0.0	43.073

206.712	83.793	83.793	-0.0	0.0	-0.0
83.793	206.712	83.793	0.0	0.0	-0.0
83.793	83.793	206.712	-0.0	0.0	-0.0
0.0	-0.0	-0.0	43.073	0.0	-0.0
-0.0	0.0	-0.0	-0.0	43.073	-0.0
-0.0	-0.0	0.0	-0.0	0.0	43.073

206.374	83.962	83.962	-0.0	-0.0	0.0
83.962	206.374	83.962	-0.0	-0.0	0.0
83.962	83.962	206.374	0.0	-0.0	0.0
-0.0	0.0	0.0	43.073	-0.0	0.0
0.0	-0.0	0.0	0.0	43.073	0.0
0.0	0.0	-0.0	0.0	-0.0	43.073

206.374	83.962	83.962	0.0	0.0	-0.0
83.962	206.374	83.962	0.0	0.0	0.0
83.962	83.962	206.374	0.0	0.0	0.0
0.0	-0.0	-0.0	43.073	0.0	-0.0
-0.0	0.0	-0.0	-0.0	43.073	-0.0
-0.0	-0.0	0.0	-0.0	0.0	43.073

206.711	83.793	83.793	0.0	-0.0	0.0
83.793	206.711	83.793	0.0	-0.0	0.0
83.793	83.793	206.711	0.0	-0.0	0.0
-0.0	0.0	0.0	43.073	-0.0	0.0
0.0	-0.0	0.0	0.0	43.073	0.0
0.0	0.0	-0.0	0.0	-0.0	43.073

6.591	63.773	63.773	-0.0	-0.0	0.0
63.773	6.591	63.773	-0.0	-0.0	0.0
63.773	63.773	6.591	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	23.34	0.0	0.0
-0.0	-0.0	-0.0	-0.0	23.34	0.0
-0.0	0.0	-0.0	-0.0	-0.0	23.34

6.591	63.773	63.773	0.0	0.0	-0.0
63.773	6.591	63.773	0.0	0.0	0.0
63.773	63.773	6.591	0.0	0.0	-0.0
0.0	0.0	0.0	23.34	0.0	-0.0
0.0	0.0	0.0	0.0	23.34	-0.0
0.0	0.0	0.0	0.0	0.0	23.34

6.591	63.773	63.773	-0.0	-0.0	0.0
63.773	6.591	63.773	-0.0	-0.0	0.0
63.773	63.773	6.591	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	23.34	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	23.34	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	23.34

6.591	63.773	63.773	0.0	0.0	-0.0
63.773	6.591	63.773	0.0	0.0	-0.0
63.773	63.773	6.591	0.0	0.0	-0.0
0.0	0.0	0.0	23.34	0.0	-0.0
0.0	0.0	0.0	0.0	23.34	-0.0
0.0	0.0	0.0	0.0	0.0	23.34

6.591	63.773	63.773	-0.0	-0.0	0.0
63.773	6.591	63.773	-0.0	-0.0	-0.0
63.773	63.773	6.591	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	23.34	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	23.34	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	23.34

6.591	63.773	63.773	0.0	0.0	0.0
63.773	6.591	63.773	0.0	0.0	0.0
63.773	63.773	6.591	0.0	0.0	-0.0
0.0	0.0	0.0	23.34	0.0	0.0
0.0	0.0	0.0	0.0	23.34	-0.0
0.0	0.0	0.0	0.0	0.0	23.34

117.239	58.546	52.152	0.0	0.0	0.0
58.08	117.706	52.152	0.0	0.0	0.0
52.152	52.152	92.909	0.0	0.0	0.0
-0.0	0.0	-0.0	20.423	0.0	0.0
-0.0	0.0	-0.0	0.0	20.423	0.0
-0.0	0.0	-0.0	-0.0	0.0	29.347

117.706	58.079	52.152	-0.0	-0.0	0.0
58.546	117.239	52.152	-0.0	-0.0	-0.0
52.152	52.152	92.909	-0.0	-0.0	-0.0
0.0	-0.0	0.0	20.423	-0.0	-0.0
0.0	-0.0	0.0	0.0	20.423	-0.0
0.0	-0.0	0.0	-0.0	-0.0	29.347

117.239	58.546	52.152	0.0	0.0	-0.0
58.08	117.706	52.152	-0.0	0.0	0.0
52.152	52.152	92.909	-0.0	0.0	0.0
0.0	0.0	0.0	20.423	0.0	0.0
0.0	0.0	0.0	-0.0	20.423	0.0
0.0	0.0	-0.0	0.0	0.0	29.813

117.239	58.546	52.152	0.0	-0.0	-0.0
58.546	117.239	52.152	-0.0	-0.0	-0.0
52.152	52.152	92.909	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	20.423	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	20.423	-0.0
-0.0	-0.0	0.0	-0.0	-0.0	29.813

117.239	58.546	52.152	-0.0	0.0	0.0
58.546	117.239	52.152	0.0	0.0	-0.0
52.152	52.152	92.909	0.0	0.0	0.0
0.0	0.0	0.0	20.423	0.0	0.0
0.0	0.0	0.0	0.0	20.423	0.0
0.0	0.0	-0.0	-0.0	0.0	29.347

117.705	58.079	52.152	-0.0	-0.0	0.0
58.079	117.705	52.152	-0.0	-0.0	-0.0
52.152	52.152	92.909	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	20.423	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	20.423	-0.0
-0.0	-0.0	0.0	0.0	-0.0	29.347

116.038	55.535	45.279	-0.0	-0.0	0.0
55.535	116.038	45.279	0.0	0.0	0.0
45.279	45.279	69.931	0.0	-0.0	0.0
-0.0	0.0	-0.0	11.182	0.0	0.0
0.0	0.0	-0.0	-0.0	11.182	-0.0
0.0	0.0	-0.0	0.0	0.0	30.345

116.038	55.535	45.279	-0.0	-0.0	-0.0
55.535	116.038	45.279	-0.0	-0.0	-0.0
45.279	45.279	69.931	0.0	-0.0	0.0
-0.0	-0.0	0.0	11.182	0.0	-0.0
-0.0	-0.0	0.0	0.0	11.182	-0.0
-0.0	-0.0	0.0	-0.0	-0.0	30.345

116.132	55.441	45.279	0.0	0.0	0.0
55.535	116.038	45.279	0.0	0.0	0.0
45.279	45.279	69.931	0.0	-0.0	0.0
0.0	0.0	-0.0	11.182	0.0	-0.0
0.0	0.0	-0.0	-0.0	11.182	0.0
0.0	0.0	-0.0	0.0	-0.0	30.252

116.038	55.535	45.279	-0.0	0.0	-0.0
55.535	116.038	45.279	-0.0	0.0	-0.0
45.279	45.279	69.931	-0.0	0.0	-0.0
-0.0	-0.0	0.0	11.182	-0.0	-0.0
-0.0	-0.0	0.0	-0.0	11.182	-0.0
-0.0	-0.0	0.0	-0.0	-0.0	30.252

116.132	55.441	45.279	0.0	0.0	0.0
55.535	116.039	45.279	-0.0	0.0	-0.0
45.279	45.279	69.93	-0.0	-0.0	-0.0
0.0	0.0	-0.0	11.182	-0.0	0.0
0.0	0.0	-0.0	0.0	11.182	-0.0
0.0	0.0	-0.0	0.0	-0.0	30.252

116.038	55.535	45.278	-0.0	-0.0	-0.0
55.441	116.131	45.278	-0.0	0.0	0.0
45.279	45.279	69.931	-0.0	-0.0	-0.0
-0.0	-0.0	0.0	11.182	-0.0	-0.0
-0.0	-0.0	0.0	0.0	11.182	-0.0
-0.0	-0.0	0.0	-0.0	0.0	30.252

29.618	34.952	34.952	0.0	0.0	0.0
34.952	29.618	34.952	0.0	-0.0	0.0
34.952	34.952	29.618	0.0	0.0	0.0
-0.0	-0.0	-0.0	33.534	-0.0	0.0
-0.0	-0.0	0.0	-0.0	33.534	0.0
-0.0	0.0	0.0	-0.0	-0.0	33.534

29.618	34.952	34.952	-0.0	-0.0	-0.0
34.952	29.618	34.952	-0.0	-0.0	-0.0
34.952	34.952	29.618	-0.0	0.0	-0.0
0.0	0.0	-0.0	33.534	0.0	-0.0
0.0	0.0	0.0	0.0	33.534	0.0
0.0	0.0	-0.0	0.0	0.0	33.534

29.618	34.952	34.952	0.0	0.0	0.0
34.952	29.618	34.952	0.0	-0.0	0.0
34.952	34.952	29.618	0.0	0.0	0.0
0.0	-0.0	0.0	33.534	-0.0	0.0
-0.0	0.0	0.0	-0.0	33.534	-0.0
-0.0	0.0	0.0	-0.0	-0.0	33.534

29.618	34.952	34.952	-0.0	-0.0	-0.0
34.952	29.618	34.952	-0.0	-0.0	-0.0
34.952	34.952	29.618	-0.0	-0.0	-0.0
-0.0	0.0	-0.0	33.534	0.0	0.0
0.0	-0.0	-0.0	0.0	33.534	-0.0
0.0	-0.0	-0.0	0.0	0.0	33.534

29.619	34.952	34.952	0.0	-0.0	0.0
34.952	29.619	34.952	0.0	0.0	0.0
34.952	34.952	29.619	0.0	0.0	0.0
0.0	0.0	0.0	-16.343	0.0	0.0
0.0	0.0	0.0	-0.0	-16.343	0.0
0.0	0.0	0.0	0.0	-0.0	-16.343

29.618	34.952	34.952	-0.0	-0.0	-0.0
34.952	29.618	34.952	-0.0	-0.0	-0.0
34.952	34.952	29.618	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	-16.343	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	-16.343	-0.0
-0.0	-0.0	-0.0	0.0	0.0	-16.343

136.131	24.709	14.286	0.0	-0.0	-0.0
24.709	136.131	14.286	0.0	-0.0	0.0
14.286	14.286	61.314	0.0	-0.0	-0.0
0.0	0.0	-0.0	-17.237	-0.0	-0.0
0.0	0.0	0.0	0.0	-17.237	0.0
-0.0	-0.0	-0.0	0.0	0.0	6.516

136.131	24.709	14.286	-0.0	0.0	0.0
24.709	136.131	14.286	-0.0	0.0	-0.0
14.286	14.286	61.314	-0.0	-0.0	0.0
-0.0	-0.0	0.0	-17.237	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	-17.237	0.0
0.0	-0.0	0.0	-0.0	0.0	6.516

Free Surface Formation Energy Predictions

Static free surface formation energies are displayed for select crystals. The values displayed here are obtained by taking a perfect periodic bulk crystal, slicing along a crystallographic plane, and using force minimization to statically relax the surfaces. The free surface formation energy is computed by comparing the energy of the defect system to the bulk system and dividing by the total surface area created by the cut.

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

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
The calculation only performs straight cuts along crystallographic planes and static relaxations. Lower energy configurations may exist that require atomic restructuring of the surfaces.
Multiple values may be listed for a given plane followed by a number indicating different unique atomic planar cuts for the same theoretical plane.
NIST disclaimer

Version Information:

2019-11-14. Calculations for the alternate #2 plane slices are now different from the #1 plane slices.
2019-08-07. Data added.

Composition:

Prototype:

a₀:

Download raw data

Surface	γ_fs (mJ/m²)
(331)	1000.3
(110)	1006.03
(311)	1012.24
(321)	1026.57
(310)	1036.94
(320)	1043.01
(210)	1045.76
(111)	870.52
(100)	943.59
(332)	945.76
(322)	954.7
(221)	976.78
(211)	992.48

Stacking Fault Energy Predictions

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Composition:

Prototype:

a₀:

plane:

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

E_usf a/2 [0 -1 1]	391.08
τ_ideal a/2 [0 -1 1]	5.64

Download raw data

plot:

Point Defect Formation Energy Predictions

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

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

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

Notes and Disclaimers:

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

Composition:

Prototype:

a₀:

Download raw data

Point Defect	E_f (eV)	p₁₁ (eV)	p₂₂ (eV)	p₃₃ (eV)	p₁₂ (eV)	p₁₃ (eV)	p₂₃ (eV)
vacancy	0.675	-4.024	-4.024	-4.024	0.0	-0.0	-0.0
1nn divacancy	1.361	-8.74	-7.291	-7.291	0.0	-0.0	0.11
2nn divacancy	1.378	-7.894	-7.894	-7.848	0.0	0.0	-0.0
100 dumbbell	2.585	14.136	14.136	14.836	0.0	-0.0	-0.0
octahedral interstitial	2.786	13.326	13.326	13.326	-0.0	0.0	0.0
crowdion interstitial	2.899	13.186	13.186	15.903	9.796	0.0	-0.0
110 dumbbell	2.905	16.16	13.345	13.345	-0.0	-0.0	9.902
111 dumbbell	3.0	13.727	13.727	13.727	4.842	4.842	4.842
tetrahedral interstitial	3.089	14.411	14.411	14.411	0.0	0.0	0.0

-2383.811	2544.811	14.239	0.0	-0.001	0.0
2544.799	-2383.8	14.239	-0.001	-0.0	0.0
14.286	14.286	61.314	0.0	-0.0	-0.0
-0.0	0.0	-0.0	-17.237	0.0	0.0
0.0	-0.0	-0.0	0.0	-17.237	-0.0
0.0	0.0	-0.0	0.0	0.0	6.516

-2385.848	2546.528	14.333	-0.0	0.001	-0.0
2546.574	-2385.894	14.333	0.001	0.0	-0.0
14.286	14.286	61.313	-0.0	0.0	0.0
0.0	-0.0	0.0	-17.237	0.0	0.0
-0.0	0.0	0.0	-0.0	-17.237	0.0
-0.0	-0.0	0.0	-0.0	0.0	6.516

108.689	1.441	1.441	0.0	0.0	-0.0
1.441	108.689	1.441	-0.0	0.0	-0.0
1.441	1.441	108.689	0.0	0.0	-0.0
-0.0	0.0	0.0	-8.534	0.0	-0.0
-0.0	-0.0	0.0	-0.0	-8.534	-0.0
-0.0	-0.0	0.0	0.0	0.0	-8.534

108.69	1.441	1.441	0.0	0.0	-0.0
1.441	108.69	1.441	0.0	0.0	-0.0
1.441	1.441	108.69	-0.0	0.0	-0.0
0.0	0.0	-0.0	-8.534	0.0	-0.0
0.0	0.0	-0.0	-0.0	-8.534	-0.0
0.0	-0.0	0.0	0.0	0.0	-8.534

108.688	1.441	1.441	-0.0	-0.0	0.0
1.441	108.688	1.441	-0.0	-0.0	0.0
1.441	1.441	108.688	-0.0	-0.0	0.0
-0.0	-0.0	0.0	-8.534	-0.0	0.0
-0.0	-0.0	0.0	0.0	-8.534	0.0
-0.0	0.0	-0.0	0.0	-0.0	-8.534

52.495	46.202	38.877	0.0	0.0	-0.0
46.202	52.495	38.877	-0.0	0.0	0.0
38.877	38.877	101.972	-0.0	0.0	0.0
-0.0	-0.0	0.0	34.669	0.0	0.0
-0.0	-0.0	0.0	0.0	34.669	0.0
89.137	89.137	15.366	-0.0	0.0	39.264

46.069	66.044	40.033	0.0	0.0	0.0
66.044	46.069	40.033	0.0	0.0	-0.0
38.877	38.877	101.972	-0.0	0.0	0.0
-0.0	0.0	0.0	34.669	-0.0	0.0
0.0	-0.0	0.0	0.0	34.669	0.0
8.914	8.914	1.537	-0.0	0.0	39.264

16.772	50.55	36.172	0.0	-0.0	-0.0
50.55	16.772	36.172	0.0	-0.0	-0.0
38.877	38.877	101.972	-0.0	-0.0	-0.0
0.0	-0.0	-0.0	34.669	-0.0	-0.0
-0.0	0.0	-0.0	0.0	34.669	-0.0
-8.914	-8.914	-1.537	0.0	-0.0	39.264

36.528	41.521	37.097	-0.0	0.0	-0.0
41.521	36.528	37.097	-0.0	0.0	0.0
36.817	36.817	101.616	0.0	-0.0	-0.0
-1.159	-1.158	-0.2	21.645	-0.0	-0.0
-1.158	-1.159	-0.2	0.0	21.645	-0.0
0.0	-0.0	0.0	0.0	-0.0	39.264

25.461	47.341	35.73	0.0	-0.0	0.0
47.341	25.461	35.73	0.0	-0.0	0.0
36.164	36.164	97.846	-0.0	-0.0	0.0
-4.319	-4.319	-0.465	6.458	-0.0	0.0
-4.319	-4.319	-0.465	0.0	6.458	0.0
0.0	0.0	0.0	0.0	-0.0	35.362

36.034	40.59	35.936	-0.0	0.0	-0.0
40.59	36.034	35.936	-0.0	0.0	-0.0
38.327	38.327	98.079	0.0	0.0	-0.0
4.319	4.319	0.465	6.458	0.0	-0.0
4.319	4.319	0.465	-0.0	6.458	-0.0
-0.0	-0.0	0.0	-0.0	0.0	35.362

36.938	35.742	35.724	0.0	-0.0	0.0
35.742	36.938	35.724	0.0	-0.0	0.0
36.164	36.164	97.846	0.0	-0.0	0.0
-0.381	-0.381	-0.041	21.284	-0.0	0.0
-0.381	-0.381	-0.041	0.0	21.284	0.0
0.0	0.0	0.0	0.0	-0.0	35.362

51.792	39.153	36.707	-0.0	0.0	-0.0
39.153	51.792	36.707	0.0	0.0	-0.0
36.164	36.164	97.846	-0.0	0.0	-0.0
0.381	0.381	0.041	21.284	0.0	-0.0
0.381	0.381	0.041	-0.0	21.284	-0.0
-0.0	-0.0	-0.0	-0.0	0.0	35.362

28.267	50.147	36.032	0.0	-0.0	0.0
50.147	28.267	36.032	-0.0	-0.0	0.0
36.164	36.164	97.847	0.0	-0.0	0.0
0.0	0.0	0.0	34.035	-0.0	0.0
0.0	0.0	0.0	0.0	34.035	0.0
0.0	0.0	0.0	0.0	-0.0	35.362

37.007	36.103	35.747	-0.0	0.0	-0.0
36.103	37.007	35.747	-0.0	0.0	-0.0
36.164	36.164	97.845	-0.0	0.0	-0.0
-0.0	-0.0	-0.0	34.035	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	34.035	-0.0
-0.0	-0.0	-0.0	-0.0	0.0	35.362

5.263	127.198	118.638	136.195	-6.383	38.587
-40.991	181.683	114.739	134.681	-1.293	41.34
-40.014	124.18	162.354	135.997	-1.305	40.924
-117.575	40.096	115.24	166.54	-71.794	123.08
-100.909	67.861	60.393	138.29	24.722	39.017
-100.144	69.358	61.143	137.382	-3.589	65.928

114.404	57.651	56.31	-1.229	-6.164	-1.267
57.027	122.472	53.444	-3.19	-0.256	1.269
57.531	55.258	110.514	-1.289	-0.266	0.585
-71.885	54.517	-363.481	-163.252	60.905	-204.589
98.371	-68.115	-60.252	-137.112	27.447	-40.84
99.136	-66.618	-59.501	-138.019	-0.867	-13.932

73.253	58.031	-3.174	-28.917	14.842	-35.274
54.455	102.741	19.493	-19.63	6.194	-19.197
57.531	55.258	110.514	-1.289	-0.266	0.585
9.123	-7.449	-7.713	10.601	0.693	-4.484
11.282	-4.278	-11.1	-14.29	29.004	-13.39
-0.174	1.279	0.438	-0.063	-2.246	30.851

103.631	59.956	58.993	-0.081	-5.008	-0.929
58.709	106.122	56.236	-1.008	-0.692	2.547
57.531	55.258	110.514	-1.289	-0.266	0.585
-1.769	-0.331	0.74	17.37	-0.33	1.932
-2.274	0.586	0.706	1.995	25.832	-0.513
-0.174	1.279	0.438	-0.063	-2.246	30.851

98.221	60.043	58.121	-3.63	-2.623	-2.791
60.576	98.875	52.05	-3.589	0.69	-0.652
57.531	55.258	110.514	-1.289	-0.266	0.585
-0.533	-0.586	-1.289	28.712	0.701	-0.267
-0.241	-0.825	-0.548	-0.829	26.07	-1.324
0.168	0.934	-0.241	-1.403	-1.443	21.11

47.308	16.153	42.236	-17.318	-83.034	37.813
-4.682	66.563	40.639	-21.78	-80.278	39.45
-405.663	-179.858	135.864	68.381	79.487	296.471
-63.493	-43.338	-17.175	7.078	-81.561	42.21
-63.348	-43.066	-19.13	-18.78	-57.203	42.785
-2.22	-2.882	-0.022	0.241	-4.146	29.578

563.677	305.42	27.015	-66.082	-79.79	-301.865
58.366	119.592	57.307	-4.417	0.269	-2.878
58.337	57.536	122.981	1.405	-1.534	-0.262
433.795	302.111	-75.965	18.522	-38.603	-51.046
433.416	302.381	-76.814	-2.157	-21.258	-49.714
61.305	40.601	17.886	18.083	77.618	-18.182

104.98	55.371	58.388	-1.062	-10.274	-0.261
58.366	119.592	57.307	-4.417	0.269	-2.878
-1.224	49.286	95.237	17.572	12.311	36.158
-5.758	-4.126	-1.033	23.336	-8.804	4.137
-42.094	-29.878	6.876	-0.287	20.697	5.559
-2.22	-2.882	-0.022	0.241	-4.146	29.578

121.688	58.616	58.537	0.469	-2.748	-4.277
65.88	114.534	60.363	-1.915	8.649	-7.085
104.396	89.846	97.493	-0.022	-4.517	-5.109
7.073	4.588	2.554	26.942	7.365	-4.325
0.833	0.211	-1.534	-0.371	29.107	0.431
58.287	8.376	16.524	-26.965	-27.535	-34.674

104.555	65.278	60.521	1.418	-1.478	-5.419
66.617	101.225	58.911	-3.233	-0.013	-2.732
65.891	60.163	102.645	-2.764	-1.499	-4.136
0.43	0.197	1.405	29.437	-0.371	0.182
5.348	3.255	-1.488	-0.458	16.715	0.045
-2.22	-2.882	-0.022	0.241	-4.146	29.578

1249.948	-841.881	-396.056	-278.017	-1316.253	634.654
348.134	-53.073	158.884	-74.426	-30.888	-25.602
54.866	54.737	112.243	-1.82	1.083	1.674
291.127	-161.71	101.136	-52.703	-30.021	-23.561
293.33	-162.405	103.832	-75.084	-7.149	-24.985
771.428	-220.644	-21.117	-334.742	-254.437	270.916

-184.487	221.049	-45.101	76.924	36.126	30.175
-234.501	272.789	-45.593	79.258	32.698	24.969
-434.323	242.704	-88.018	223.146	228.729	-214.934
-771.085	220.101	19.802	351.39	257.814	-251.281
-768.608	221.39	25.392	341.457	268.563	-254.949
-491.136	184.17	-179.989	228.071	228.381	-195.194

135.976	41.819	67.362	-7.604	1.153	2.361
55.226	121.006	53.974	2.854	1.363	-0.335
54.866	54.737	112.243	-1.82	1.083	1.674
-0.065	1.383	-1.82	29.697	1.707	1.39
2.07	1.032	1.083	1.707	30.133	0.19
1.377	-0.355	1.448	1.721	1.862	31.057

77.682	74.416	46.913	7.767	7.512	7.417
7.923	119.026	39.326	24.418	24.089	-22.001
-48.138	201.402	124.491	-7.342	154.31	-65.481
-48.611	19.418	-19.929	41.512	24.694	-19.014
-46.86	19.39	-16.333	24.395	42.486	-21.355
-48.84	18.162	-16.359	25.623	24.103	0.116

115.199	56.514	55.73	0.193	4.862	5.975
61.968	99.417	59.271	-0.266	-0.888	1.818
59.265	55.767	102.964	-1.888	1.253	1.2
-0.065	1.383	-1.82	29.697	1.707	1.39
11.001	-1.103	2.856	-1.042	10.702	2.938
1.377	-0.355	1.448	1.721	1.862	31.057