× 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.

2015--Kumar-A-Chernatynskiy-A-Liang-T-et-al--Al-Ni

Citation: A. Kumar, A. Chernatynskiy, T. Liang, K. Choudhary, M.J. Noordhoek, Y.-T. Cheng, S.R. Phillpot, and S.B. Sinnott (2015), "Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases", Journal of Physics: Condensed Matter, 27(33), 336302. DOI: 10.1088/0953-8984/27/33/336302.

Abstract: An interatomic potential for the Ni–Al system is presented within the third-generation charge optimized many-body (COMB3) formalism. The potential has been optimized for Ni₃Al, or the γ' phase in Ni-based superalloys. The formation energies predicted for other Ni–Al phases are in reasonable agreement with first-principles results. The potential further predicts good mechanical properties for Ni₃Al, which includes the values of the complex stacking fault (CSF) and the anti-phase boundary (APB) energies for the (1 1 1) and (1 0 0) planes. It is also used to investigate dislocation propagation across the Ni₃Al (1 1 0)–Ni (1 1 0) interface, and the results are consistent with simulation results reported in the literature. The potential is further used in combination with a recent COMB3 potential for Al₂O₃ to investigate the Ni₃Al (1 1 1)–Al₂O₃ (0 0 0 1) interface, which has not been modeled previously at the classical atomistic level due to the lack of a reactive potential to describe both Ni₃Al and Al₂O₃ as well as interactions between them. The calculated work of adhesion for this interface is predicted to be 1.85 J m⁻², which is in agreement with available experimental data. The predicted interlayer distance is further consistent with the available first-principles results for Ni (1 1 1)–Al₂O₃ (0 0 0 1).

LAMMPS pair_style comb3 (2015--Kumar-A--Al-Ni--LAMMPS--ipr1)

See Computed Properties
Notes: This file was obtained from Jarvis-FF (https://www.ctcms.nist.gov/~knc6/periodic.html) on 9 Nov. 2018 and posted at Kamal Choudhary's (NIST) request.
File(s):

ffield.comb3.NiAlO

Implementation Information

This page displays computed properties for the 2015--Kumar-A--Al-Ni--LAMMPS--ipr1 implementation of the 2015--Kumar-A-Chernatynskiy-A-Liang-T-et-al--Al-Ni potential. Computed values for other implementations can be seen by clicking on the links below:

2015--Kumar-A--Al-Ni--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

2015--Kumar-A--Al-Ni--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2015--Kumar-A--Al-Ni--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

2015--Kumar-A--Al-Ni--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	-3.3596	-3.3596	4.0494	4.0494	4.0494	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.3463	-3.3463	2.8579	2.8579	9.388	90.0	90.0	120.0
oqmd-1216017	static	-3.3419	-3.3419	2.8561	2.8561	21.1501	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.3331	-3.3331	2.8525	2.8525	4.712	90.0	90.0	120.0
A3--Mg--hcp	box	-3.3331	-3.3331	2.8524	2.8524	4.712	90.0	90.0	120.0
A2--W--bcc	static	-3.3138	-3.3138	3.2271	3.2271	3.2271	90.0	90.0	90.0
oqmd-1214859	box	-3.3012	-3.3012	6.9481	6.9481	6.9481	90.0	90.0	90.0
oqmd-1214770	dynamic	-3.2961	-3.2961	9.9317	9.9317	9.9317	90.0	90.0	90.0
oqmd-1214770	box	-3.2903	-3.2903	9.9321	9.9321	9.9321	90.0	90.0	90.0
A15--beta-W	dynamic	-3.29	-3.29	5.1358	5.1358	5.1358	90.0	90.0	90.0
mp-1244953	dynamic	-3.2648	-3.2648	11.6301	11.9817	12.4575	86.2	86.3	80.1
mp-1245129	dynamic	-3.2573	-3.2573	11.6389	11.9814	12.3622	95.9	91.9	94.9
mp-1245152	dynamic	-3.2427	-3.2427	11.7259	12.127	12.1385	91.4	92.3	95.6
mp-1245307	dynamic	-3.2421	-3.2421	11.7737	12.0521	12.1473	91.9	91.2	93.5
mp-1245129	box	-3.2321	-3.2321	11.6041	11.964	12.3306	94.3	92.7	96.2
mp-1245067	dynamic	-3.231	-3.231	11.875	12.1287	12.2161	91.7	98.1	95.4
mp-1244953	box	-3.2269	-3.2269	11.8864	11.9665	12.1661	86.3	80.2	87.0
mp-1245152	box	-3.2245	-3.2245	11.7626	12.0008	12.1143	92.1	91.3	96.2
mp-1245307	box	-3.2186	-3.2186	11.8625	12.021	12.0262	90.9	93.9	92.1
mp-1245067	box	-3.2016	-3.2016	11.858	12.0754	12.1002	92.0	93.6	98.3
oqmd-1215037	box	-3.2006	-3.2006	2.8295	4.7371	10.1894	90.0	90.0	90.0
A5--beta-Sn	static	-3.053	-3.053	5.1899	5.1899	2.6058	90.0	90.0	90.0
oqmd-1214681	box	-2.9853	-2.9853	4.2927	8.6391	4.1477	90.0	90.0	90.0
A7--alpha-As	box	-2.979	-2.979	2.9629	2.9629	14.2966	90.0	90.0	120.0
Ah--alpha-Po--sc	static	-2.8399	-2.8399	2.5073	2.5073	2.5073	90.0	90.0	90.0
mp-1239196	dynamic	-2.6838	-2.6838	3.9737	3.9737	12.1165	90.0	90.0	90.0
mp-1239196	box	-2.6785	-2.6785	3.9155	3.9155	12.2408	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-2.6286	-2.6286	2.648	2.648	2.648	90.0	90.0	90.0
A4--C--dc	dynamic	-2.1266	-2.1266	5.9305	5.9305	5.9305	90.0	90.0	90.0
oqmd-1215928	box	-2.0351	-2.0351	4.4433	4.4433	5.2122	90.0	90.0	120.0
A4--C--dc	static	-1.8838	-1.8838	5.0206	5.0206	5.0206	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	-3.5385	-3.5385	5.6961	5.6961	5.6961	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.4926	-3.4926	5.7383	5.7383	5.7383	90.0	90.0	90.0
oqmd-1231494	box	-3.4347	-3.4347	6.2348	6.2348	2.6291	90.0	90.0	90.0
oqmd-1239581	dynamic	-2.1395	-2.1395	9.6523	9.6523	9.6523	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1229048	dynamic	-4.433	-4.433	2.866	2.866	15.0444	90.0	90.0	90.0
mp-1229048	box	-4.4007	-4.4007	2.9617	2.9617	14.0232	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	-3.998	-3.998	3.8722	3.8722	3.8722	90.0	90.0	90.0
L1_2--AuCu3	box	-3.981	-3.981	3.8803	3.8803	3.8803	90.0	90.0	90.0
oqmd-297529	dynamic	-3.9422	-3.9422	3.8564	3.8564	7.8005	90.0	90.0	90.0
oqmd-297529	box	-3.9229	-3.9229	3.8652	3.8652	7.8215	90.0	90.0	90.0
A15--Cr3Si	box	-3.8729	-3.8729	4.9183	4.9183	4.9183	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.866	-3.866	6.1318	6.1318	6.1318	90.0	90.0	90.0
D0_3--BiF3	dynamic	-3.866	-3.866	6.1326	6.1326	6.1326	90.0	90.0	90.0
oqmd-319958	dynamic	-3.864	-3.864	5.4484	5.4484	4.5187	90.0	90.0	120.0
oqmd-319958	static	-3.8637	-3.8637	5.4476	5.4476	4.5207	90.0	90.0	120.0
oqmd-319958	box	-3.8467	-3.8467	5.4591	5.4591	4.5298	90.0	90.0	120.0
D0_3--BiF3	box	-3.8364	-3.8364	6.1445	6.1445	6.1445	90.0	90.0	90.0
oqmd-10517	dynamic	-3.6984	-3.6984	7.0243	7.4628	4.6408	90.0	90.0	90.0
oqmd-10517	static	-3.6735	-3.6735	6.6226	7.6534	4.8019	90.0	90.0	90.0
oqmd-10517	box	-3.6368	-3.6368	6.6493	7.6803	4.8171	90.0	90.0	90.0
mp-622209	box	-3.6355	-3.6355	6.6494	7.6757	4.8222	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-18699	dynamic	-3.9446	-3.9446	4.0836	4.0836	4.9956	90.0	90.0	120.0
mp-1057	dynamic	-3.9446	-3.9446	4.0836	4.0836	4.9956	90.0	90.0	120.0
oqmd-18699	box	-3.9175	-3.9175	4.1046	4.1046	5.0057	90.0	90.0	120.0
mp-1057	box	-3.9171	-3.9171	4.1053	4.1053	5.0063	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-16514	dynamic	-4.4911	-4.4911	6.8465	7.3828	3.8232	90.0	90.0	90.0
oqmd-10518	box	-4.4867	-4.4867	6.8364	7.3756	3.8289	90.0	90.0	90.0
mp-16514	box	-4.4867	-4.4867	6.8438	7.3685	3.8292	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-1228713	static	-4.4734	-4.4734	3.57	3.57	17.1006	90.0	90.0	90.0
mp-1228713	box	-4.4473	-4.4473	3.5588	3.5588	17.2723	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-10519	dynamic	-4.0813	-4.0813	11.6079	11.6079	11.6079	90.0	90.0	90.0
mp-16515	box	-4.0648	-4.0648	11.628	11.628	11.628	90.0	90.0	90.0
oqmd-10519	box	-4.0647	-4.0647	11.6278	11.6278	11.6278	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	-4.4374	-4.4374	2.931	2.931	2.931	90.0	90.0	90.0
B2--CsCl	static	-4.4374	-4.4374	2.9314	2.9314	2.9314	90.0	90.0	90.0
B2--CsCl	dynamic	-4.4374	-4.4374	2.9308	2.9308	2.9308	90.0	90.0	90.0
B2--CsCl	dynamic	-4.4374	-4.4374	2.9306	2.9306	2.9306	90.0	90.0	90.0
B2--CsCl	box	-4.4183	-4.4183	2.9393	2.9393	2.9393	90.0	90.0	90.0
oqmd-1217542	box	-4.4182	-4.4182	4.157	2.9389	4.1571	90.0	90.0	90.0
oqmd-325571	static	-4.4159	-4.4159	2.6595	2.6595	12.7478	90.0	90.0	120.0
oqmd-325571	box	-4.4128	-4.4128	2.6641	2.6641	12.6951	90.0	90.0	120.0
L1_0--AuCu	dynamic	-4.4123	-4.4123	2.7259	2.7259	3.413	90.0	90.0	90.0
oqmd-1228008	dynamic	-4.4086	-4.4086	2.6574	2.6574	4.2577	90.0	90.0	120.0
oqmd-1228008	box	-4.4053	-4.4053	2.662	2.662	4.24	90.0	90.0	120.0
L1_0--AuCu	box	-4.4051	-4.4051	2.7217	2.7217	3.4252	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.5004	-3.5004	4.5577	4.5577	4.5577	90.0	90.0	90.0
oqmd-1224522	box	-3.0585	-3.0585	4.1415	4.1415	4.7153	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-1025044	box	-4.4256	-4.4256	4.0913	4.0913	4.9751	90.0	90.0	120.0
C1--CaF2--fluorite	dynamic	-3.915	-3.915	5.3976	5.3976	5.3976	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.8997	-3.8997	5.4185	5.4185	5.4185	90.0	90.0	90.0
oqmd-1239580	static	-1.8851	-1.8851	9.5751	9.5751	9.5751	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	static	-4.5944	-4.5944	3.555	3.555	3.555	90.0	90.0	90.0
oqmd-298875	dynamic	-4.5803	-4.5803	3.5098	3.5098	7.3905	90.0	90.0	90.0
L1_2--AuCu3	box	-4.5701	-4.5701	3.5582	3.5582	3.5582	90.0	90.0	90.0
mp-1183232	static	-4.521	-4.521	5.0209	5.0209	4.117	90.0	90.0	120.0
oqmd-318597	static	-4.521	-4.521	5.0212	5.0212	4.1169	90.0	90.0	120.0
mp-1183232	box	-4.4773	-4.4773	5.0195	5.0195	4.1316	90.0	90.0	120.0
oqmd-318597	box	-4.4737	-4.4737	5.0195	5.0195	4.1326	90.0	90.0	120.0
D0_3--BiF3	dynamic	-4.4659	-4.4659	5.7293	5.7293	5.7293	90.0	90.0	90.0
D0_3--BiF3	dynamic	-4.4659	-4.4659	5.7289	5.7289	5.7289	90.0	90.0	90.0
A15--Cr3Si	box	-4.4607	-4.4607	4.5574	4.5574	4.5574	90.0	90.0	90.0
D0_3--BiF3	box	-4.4445	-4.4445	5.7347	5.7347	5.7347	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	3.5216	3.5216	3.5216	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.4381	-4.4381	2.4888	2.4888	8.1414	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-4.4274	-4.4274	2.4875	2.4875	4.0751	90.0	90.0	120.0
oqmd-1215262	box	-4.4267	-4.4267	2.4805	4.32	4.0758	90.0	90.0	90.0
A2--W--bcc	dynamic	-4.4178	-4.4178	2.8049	2.8049	2.8049	90.0	90.0	90.0
oqmd-1214906	dynamic	-4.3942	-4.3942	6.0402	6.0402	6.0402	90.0	90.0	90.0
oqmd-1214906	box	-4.3901	-4.3901	6.0401	6.0401	6.0401	90.0	90.0	90.0
oqmd-1214817	dynamic	-4.3762	-4.3762	8.6379	8.6379	8.6379	90.0	90.0	90.0
oqmd-1214817	box	-4.3705	-4.3705	8.6367	8.6367	8.6367	90.0	90.0	90.0
A15--beta-W	static	-4.3679	-4.3679	4.466	4.466	4.466	90.0	90.0	90.0
oqmd-1214728	dynamic	-3.9347	-3.9347	2.4606	2.4606	8.0374	90.0	90.0	90.0
mp-1014111	box	-3.8427	-3.8427	2.4143	2.4143	13.1166	89.1	88.9	60.0
mp-1014111	static	-3.8427	-3.8427	2.4143	2.4143	13.1168	89.1	88.9	60.0
mp-1014111	dynamic	-3.8427	-3.8427	2.4143	2.4143	13.3449	89.1	89.0	60.0
mp-1094136	dynamic	-3.8371	-3.8371	2.396	3.5133	15.1954	90.0	90.0	90.0
A5--beta-Sn	static	-3.8306	-3.8306	4.5132	4.5132	2.3011	90.0	90.0	90.0
Ah--alpha-Po--sc	box	-3.5139	-3.5139	2.2355	2.2355	2.2355	90.0	90.0	90.0
mp-1094136	box	-3.4986	-3.4986	2.357	4.0806	15.4243	90.0	90.0	90.0
oqmd-1215975	static	-3.413	-3.413	3.8972	3.8972	4.1196	90.0	90.0	120.0
oqmd-1215975	box	-3.4086	-3.4086	3.8948	3.8948	4.1229	90.0	90.0	120.0
A4--C--dc	dynamic	-2.5622	-2.5622	5.2473	5.2473	5.2473	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:

125.815	66.749	54.007	-0.0	0.0	0.0
61.797	130.766	54.008	-0.0	-0.0	0.0
54.011	54.011	132.759	0.0	0.0	-0.0
0.0	-0.0	0.0	26.752	-0.0	0.0
-0.0	-0.0	-0.0	0.0	26.751	0.0
0.0	-0.0	-0.0	0.0	0.0	29.533

130.766	61.797	54.008	-0.0	-0.001	0.0
66.749	125.815	54.008	-0.0	0.0	0.0
54.011	54.011	132.759	-0.0	0.0	0.0
-0.0	0.0	-0.0	26.751	-0.0	-0.0
0.0	0.0	0.0	-0.0	26.751	0.0
-0.0	0.0	0.0	-0.0	-0.0	29.533

130.766	61.797	54.008	0.0	0.0	0.0
61.797	130.766	54.008	0.0	-0.0	-0.0
54.011	54.011	132.759	0.0	0.0	0.0
0.0	-0.0	0.0	26.751	-0.0	0.0
-0.0	-0.0	0.0	0.0	26.751	-0.0
-0.0	0.0	-0.0	0.0	0.0	34.485

130.766	61.797	54.008	-0.0	-0.0	-0.0
66.749	125.815	54.008	-0.0	-0.0	-0.0
54.011	54.011	132.759	-0.0	-0.0	0.0
-0.0	0.0	-0.0	26.751	-0.0	-0.0
0.0	0.0	-0.0	-0.0	26.751	-0.0
0.0	-0.0	0.0	-0.0	0.0	34.485

130.767	61.797	54.008	0.0	0.0	0.0
66.749	125.815	54.008	0.0	-0.0	0.0
54.011	54.011	132.76	0.0	0.0	-0.0
0.0	-0.0	0.0	26.751	0.0	0.0
-0.0	0.0	0.0	0.0	26.751	0.0
-0.0	0.0	-0.0	0.0	0.0	29.533

125.814	66.749	54.008	0.0	0.0	-0.0
66.748	125.814	54.008	-0.0	-0.0	-0.0
54.01	54.01	132.759	-0.0	-0.0	-0.0
-0.0	0.0	-0.0	26.751	-0.0	0.0
0.0	-0.0	-0.0	-0.0	26.751	-0.0
0.0	-0.0	0.0	-0.0	0.0	29.533

88.847	36.937	37.158	-4.561	-0.0	-0.0
36.937	88.847	37.158	4.56	-0.0	-0.0
36.271	36.271	96.792	-0.0	-0.0	-0.0
-4.561	4.561	0.0	24.964	-0.0	-0.0
-0.0	0.0	-0.0	-0.001	24.964	-4.561
-0.0	0.0	-0.0	-0.001	-4.561	25.955

88.847	36.937	37.158	-4.56	-0.0	0.0
36.937	88.847	37.158	4.561	0.0	0.0
36.271	36.271	96.792	0.001	0.0	0.0
-4.561	4.561	0.001	24.965	-0.0	-0.0
0.0	-0.0	0.0	0.001	24.964	-4.561
0.0	0.0	0.0	0.001	-4.561	25.955

88.847	36.937	37.158	-4.561	-0.0	-0.0
36.937	88.847	37.158	4.561	0.0	-0.0
36.271	36.271	96.792	-0.0	-0.0	0.0
-4.561	4.561	0.0	24.964	0.0	-0.0
-0.0	-0.0	-0.0	-0.0	24.964	-4.561
0.0	0.0	0.0	-0.0	-4.561	25.955

88.847	36.937	37.158	-4.561	-0.0	-0.0
36.937	88.847	37.158	4.561	0.0	0.0
36.271	36.271	96.792	0.0	-0.0	0.0
-4.561	4.561	-0.0	24.964	0.0	0.0
0.0	-0.0	0.0	0.0	24.964	-4.561
0.0	-0.0	-0.0	0.0	-4.561	25.955

88.847	36.937	37.158	-4.561	-0.0	-0.0
36.937	88.847	37.158	4.561	-0.0	0.0
36.271	36.271	96.792	-0.0	-0.0	-0.0
-4.561	4.561	0.0	24.964	0.0	-0.0
-0.0	-0.0	0.0	-0.0	24.964	-4.561
-0.0	0.0	-0.0	-0.0	-4.561	25.955

88.846	36.937	37.158	-4.561	-0.0	-0.0
36.937	88.846	37.158	4.561	0.0	-0.0
36.271	36.271	96.791	0.0	-0.0	-0.0
-4.561	4.561	-0.0	24.964	-0.0	0.0
0.0	0.0	-0.0	0.0	24.964	-4.561
0.0	-0.0	0.0	0.0	-4.561	25.955

42.398	18.815	26.806	0.0	-0.0	-0.0
18.815	42.398	26.806	0.0	0.0	0.0
27.882	27.882	73.488	0.0	0.0	-0.0
0.0	-0.0	0.0	25.686	0.0	0.0
0.0	-0.0	-0.0	0.0	25.685	-0.0
0.0	0.0	-0.0	0.0	-0.0	16.892

58.636	23.781	29.617	-0.0	-0.0	0.0
23.781	58.636	29.617	-0.0	0.0	0.0
30.195	30.195	74.102	-0.0	0.0	-0.0
-0.0	0.0	-0.0	25.686	0.0	0.0
-0.0	0.0	0.0	-0.0	25.686	0.0
0.0	-0.0	0.0	-0.0	-0.0	16.892

58.636	23.781	29.617	0.0	-0.0	-0.0
23.781	58.636	29.617	-0.0	-0.0	0.0
30.195	30.195	74.102	0.0	-0.0	0.0
0.0	-0.0	0.0	9.751	-0.0	-0.0
-0.0	0.0	-0.0	-0.0	9.751	-0.0
0.0	0.0	-0.0	-0.0	-0.0	16.892

58.636	23.781	29.617	-0.0	0.0	0.0
23.781	58.636	29.617	-0.0	0.0	0.0
30.195	30.195	74.102	-0.0	0.0	-0.0
-0.0	0.0	0.0	9.751	0.0	0.0
0.0	-0.0	0.0	-0.0	9.751	0.0
-0.0	-0.0	0.0	-0.0	0.0	16.892

40.44	24.53	27.304	0.0	-0.0	-0.0
24.53	40.44	27.304	0.0	0.0	-0.0
30.195	30.195	74.102	0.0	-0.0	-0.0
-0.0	0.0	0.0	25.686	0.0	-0.0
0.0	-0.0	0.0	0.0	25.686	-0.0
0.0	0.0	-0.0	0.0	-0.0	16.892

40.44	24.53	27.304	-0.0	0.0	0.0
24.53	40.44	27.304	-0.0	0.0	0.0
27.882	27.882	73.488	-0.0	0.0	-0.0
0.0	-0.0	-0.0	25.686	0.0	0.0
-0.0	0.0	-0.0	-0.0	25.686	0.0
-0.0	-0.0	0.0	-0.0	0.0	16.892

-327.919	-346.3	-48.211	0.0	0.0	0.0
-346.3	-327.919	-48.211	0.0	0.0	0.0
28.447	28.447	69.608	0.0	0.0	0.0
-367.336	-367.335	-74.895	11.131	0.0	0.0
-367.335	-367.336	-74.895	0.0	11.131	0.0
-367.286	-367.286	-74.885	-0.0	0.0	14.545

57.545	20.194	28.447	-0.0	0.0	-0.0
20.194	57.545	28.447	-0.0	0.0	0.0
393.961	393.961	144.132	-0.0	-0.0	-0.0
367.336	367.335	74.895	11.131	-0.0	-0.0
367.336	367.336	74.896	-0.0	11.131	-0.0
367.286	367.286	74.885	0.0	-0.0	14.545

57.545	20.194	28.447	0.0	0.0	0.0
20.194	57.545	28.447	0.0	0.0	0.0
28.447	28.447	69.608	0.0	0.0	-0.0
-0.0	0.0	0.0	25.044	0.0	-0.0
0.0	-0.0	0.0	0.0	25.044	0.0
-36.729	-36.729	-7.489	-0.0	0.0	14.545

76.096	57.715	34.163	-0.0	-0.0	0.0
57.715	76.096	34.163	-0.0	-0.0	0.0
63.403	63.403	76.735	-0.0	-0.0	-0.0
0.0	0.0	-0.0	25.044	-0.0	-0.0
-0.0	0.0	-0.0	-0.0	25.044	0.0
36.729	36.729	7.489	0.0	-0.0	14.545

57.545	20.194	28.447	-0.0	0.0	-0.0
20.194	57.545	28.447	0.0	0.0	-0.0
23.002	23.002	68.498	0.0	0.0	0.0
-3.232	-3.232	-0.659	-1.084	0.0	0.0
-3.232	-3.232	-0.659	0.0	-1.084	-0.0
0.0	0.0	-0.0	0.0	0.0	14.545

57.545	20.194	28.447	-0.0	-0.0	0.0
20.194	57.545	28.447	-0.0	-0.0	0.0
28.447	28.447	69.608	-0.0	-0.0	0.0
3.232	3.232	0.659	-1.084	0.0	0.0
3.232	3.232	0.659	-0.0	-1.084	0.0
-0.0	-0.0	0.0	-0.0	-0.0	14.545

130.701	-345.676	-354.428	101.741	87.751	260.483
64.123	141.193	64.482	-3.735	-0.942	3.101
68.084	64.487	146.426	0.107	1.188	0.371
-8.807	-183.646	-420.238	193.198	152.361	30.86
-5.621	-179.651	-421.338	164.779	182.802	29.074
-0.661	3.102	0.305	-0.933	-2.598	35.079

133.15	63.569	67.954	-1.112	-0.358	-6.685
62.681	300.057	477.022	-169.343	-151.351	-26.55
68.084	64.487	146.426	0.108	1.189	0.371
-146.677	382.247	419.176	-229.81	-222.291	-183.454
9.666	182.827	422.056	-166.357	-123.498	-29.703
-0.661	3.102	0.305	-0.933	-2.597	35.079

113.794	36.292	16.394	15.166	15.747	-2.894
58.96	73.232	16.558	5.848	8.32	31.305
68.084	64.487	146.426	0.107	1.189	0.371
-0.223	-43.249	-39.618	36.045	10.105	26.907
18.959	-36.339	-39.791	24.735	48.158	19.398
-0.661	3.101	0.305	-0.934	-2.598	35.079

133.15	63.569	67.953	-1.112	-0.358	-6.685
55.84	137.004	97.453	-20.297	-13.492	-0.094
57.269	97.952	153.614	-8.905	-8.833	-25.298
-4.624	37.005	43.208	15.065	-7.323	-25.825
2.784	19.675	42.496	-17.325	14.416	-3.251
-0.224	21.08	41.716	-15.169	-17.422	25.343

133.15	63.569	67.954	-1.112	-0.358	-6.685
64.123	141.194	64.482	-3.735	-0.942	3.101
59.984	54.346	111.433	2.527	0.911	3.05
0.599	-4.252	-0.656	25.275	1.686	3.614
1.943	-0.125	-3.429	0.728	31.283	-0.053
-0.661	3.102	0.305	-0.934	-2.598	35.079

133.15	63.569	67.953	-1.112	-0.358	-6.685
64.123	141.193	64.481	-3.735	-0.942	3.101
68.084	64.487	146.425	0.107	1.189	0.371
-1.282	-1.773	0.107	35.017	-0.097	-0.939
1.655	-0.947	1.189	-0.097	38.061	-0.465
-0.924	4.676	3.537	-0.131	-3.551	27.843

144.075	70.321	67.307	0.417	-8.524	-0.01
162.608	-119.055	-171.019	51.622	-179.437	-172.658
555.851	130.079	68.896	24.796	-194.92	63.586
62.992	-275.713	97.551	53.029	-105.83	19.641
496.543	72.681	-44.639	24.36	-169.575	64.405
501.131	72.045	-45.113	23.074	-196.4	89.511

-389.212	-9.672	104.926	-22.069	189.584	-61.802
68.953	151.619	64.794	-0.362	-0.149	1.027
66.29	65.365	148.763	5.095	-0.317	1.704
-101.26	251.265	231.311	-23.806	181.454	172.081
-101.718	249.972	231.027	-50.702	208.69	171.658
-495.303	-73.009	47.154	-20.325	195.702	-36.273

144.075	70.321	67.307	0.417	-8.524	-0.01
68.953	151.619	64.794	-0.362	-0.149	1.026
66.29	65.365	148.763	5.096	-0.317	1.703
49.923	8.788	-1.807	25.016	-16.92	7.422
48.109	7.386	-3.15	4.839	6.886	7.801
2.021	1.018	1.605	-0.301	-1.302	38.365

110.423	88.056	81.456	-6.165	12.732	17.229
68.953	151.619	64.794	-0.362	-0.149	1.026
66.29	65.365	148.763	5.096	-0.317	1.704
-10.34	26.41	25.497	23.406	19.715	17.741
-27.157	8.595	19.643	15.618	16.757	-16.102
2.021	1.018	1.605	-0.301	-1.302	38.365

144.076	70.321	67.307	0.417	-8.524	-0.01
68.953	151.619	64.794	-0.362	-0.149	1.026
62.2	58.85	111.275	2.331	2.152	2.665
4.95	2.195	2.282	23.498	0.663	1.691
2.947	0.625	0.743	2.928	24.728	2.044
4.456	-1.92	-0.996	0.273	-0.297	26.255

119.695	65.525	60.845	-1.417	-3.527	1.733
60.279	132.294	59.575	-1.361	2.04	0.401
56.926	60.438	127.854	2.123	4.101	2.703
-1.254	3.942	4.933	28.13	3.552	2.318
-2.544	-0.223	-0.317	1.484	36.687	0.776
2.324	2.833	-4.755	-1.831	-1.122	22.144

140.907	70.799	72.154	-0.973	4.223	5.198
372.916	56.963	185.773	143.098	483.986	-700.04
981.48	-796.851	31.799	964.068	655.381	-1709.482
306.573	-84.218	116.081	178.022	482.589	-697.948
532.466	-57.708	-69.739	416.339	539.628	-979.999
921.133	-859.242	-74.021	966.851	654.554	-1680.909

-180.263	146.685	-55.311	-144.394	-480.626	703.873
-187.108	740.993	525.073	-845.418	-592.201	1099.376
-173.437	121.28	-194.677	-258.669	-493.296	755.881
-1.372	-4.38	-6.414	39.052	0.095	1.798
2.171	1.94	0.952	0.095	41.597	-0.847
-532.37	60.314	68.769	-414.571	-514.529	1003.437

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)
(111)	718.18
(332)	814.59
(322)	832.07
(221)	862.82
(211)	896.44
(331)	907.72
(100)	909.23
(311)	959.57
(321)	961.96
(110)	981.39
(310)	1026.53
(320)	1034.89
(210)	1053.06

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]	525.8
τ_ideal a/2 [0 -1 1]	8.31

Download raw data

plot:

195.999	-21.907	50.766	95.589	66.776	-168.242
130.971	34.708	41.5	82.782	60.187	-146.473
72.208	69.845	150.219	-6.415	0.953	-0.17
30.347	-11.258	7.284	48.089	48.216	-68.788
91.976	-82.102	-7.39	96.161	89.481	-171.222
24.263	-63.229	-45.75	84.532	59.94	-85.255

74.538	125.887	105.471	-87.316	-60.029	112.69
35.276	146.118	52.781	-15.715	-46.95	68.985
72.208	69.845	150.218	-6.415	0.953	-0.17
-23.11	4.346	-33.47	-1.671	-48.724	75.806
-52.448	8.975	6.08	-40.8	-26.348	96.504
-0.001	-1.047	0.133	1.45	1.036	40.314

109.012	59.978	62.686	2.545	4.201	-3.258
62.894	116.256	63.159	1.855	5.72	-7.585
68.574	63.922	133.006	-3.287	3.443	-6.194
-1.372	-4.379	-6.415	39.052	0.095	1.798
3.311	0.858	-0.318	1.456	39.87	-7.549
-0.001	-1.047	0.133	1.45	1.036	40.314

100.108	65.013	65.97	-6.336	-3.452	11.861
62.556	138.115	63.393	-2.725	-3.687	6.309
57.856	66.743	110.285	-10.355	-7.543	10.647
-2.165	-1.265	-6.21	21.602	-4.571	7.761
-2.782	2.532	-2.574	-1.478	30.582	6.669
-5.871	0.286	0.485	-3.14	-5.216	35.302

141.728	65.827	65.222	-0.257	5.11	-0.443
423.833	-129.322	-621.969	-455.689	134.886	-477.062
644.95	-31.352	-829.841	-219.85	12.876	-146.085
585.04	-85.086	-946.081	-195.827	9.248	-145.977
585.441	-85.472	-943.154	-219.916	35.203	-147.151
171.516	420.084	-384.71	-146.513	39.619	-180.361

-62.087	-368.839	443.536	147.048	-33.728	210.151
-526.973	193.31	1000.118	218.92	-10.482	142.915
-748.585	127.118	1342.689	297.471	126.456	528.791
-587.626	82.63	946.259	243.411	-9.688	146.2
-371.445	233.43	676.17	460.742	-114.842	471.599
-589.916	80.919	945.837	219.765	-9.478	173.719

95.868	13.723	96.557	15.745	0.06	20.215
-28.589	113.373	153.783	25.876	-22.488	57.99
65.083	63.373	148.49	0.301	1.692	-1.133
-0.136	-0.912	0.301	36.25	-0.474	-0.559
-38.331	24.86	63.738	47.614	6.246	47.316
-4.173	-4.72	-1.059	-0.58	1.718	39.321

110.505	54.289	53.997	-2.802	4.137	-5.408
64.189	111.499	46.094	-2.423	-0.764	-5.104
60.584	60.412	115.29	1.237	-1.645	-1.391
2.75	4.17	-0.996	26.69	1.054	-2.782
4.391	-1.413	-6.06	-2.342	26.03	-2.566
-4.173	-4.72	-1.059	-0.58	1.718	39.321

141.727	65.826	65.222	-0.258	5.111	-0.443
56.961	116.184	60.321	2.43	-0.841	-2.982
51.056	57.16	116.936	8.232	-0.277	5.409
-0.137	-0.912	0.301	36.25	-0.474	-0.559
-0.385	-0.624	1.692	-0.474	37.598	0.055
-4.173	-4.72	-1.059	-0.58	1.718	39.321

436.932	268.103	359.534	-141.134	-204.157	-116.636
379.894	331.103	366.541	-135.82	-204.509	-116.725
373.197	268.419	424.143	-143.763	-205.897	-117.305
553.89	468.899	403.951	112.369	111.389	-147.244
314.357	204.77	300.512	-138.293	-179.159	-121.433
-0.163	5.503	2.956	2.791	1.747	38.954

-436.084	-404.155	-348.258	-84.035	-109.824	153.305
-246.617	-72.046	-232.113	143.247	210.159	122.651
-322.997	-126.596	-322.513	64.643	52.094	346.784
-1.143	2.516	-5.847	40.834	3.003	2.355
-307.177	-360.637	-339.076	-5.563	-7.534	311.031
-315.597	-198.943	-298.423	142.113	208.607	153.427

143.52	72.411	68.788	-1.176	1.362	4.658
97.068	149.184	96.291	-9.827	-17.3	-8.644
97.316	86.517	156.216	-11.345	-2.824	-29.171
29.316	22.315	25.15	19.604	-19.228	-10.039
65.887	40.313	42.994	-5.594	15.256	-33.329
30.001	23.496	31.809	-11.812	-20.115	21.423

143.52	72.41	68.788	-1.176	1.362	4.658
34.28	108.592	36.294	18.104	24.218	15.297
29.327	47.1	95.574	9.4	21.693	14.072
-33.523	-18.125	-34.851	47.414	22.314	13.951
-57.585	-43.836	-39.379	-7.083	13.027	14.226
-0.163	5.502	2.957	2.79	1.747	38.954

143.521	72.411	68.788	-1.176	1.362	4.658
69.098	131.964	69.569	2.781	1.377	2.242
68.41	72.459	144.881	-5.848	-0.249	3.273
1.126	4.152	-1.972	32.907	-0.368	0.805
-0.928	2.87	-0.249	3.003	36.721	-1.208
1.809	5.381	4.87	0.77	-1.416	32.321

-388.319	452.32	240.492	-835.892	-367.74	103.855
-446.827	520.348	247.549	-829.374	-364.408	103.568
65.573	71.163	143.588	-1.787	1.41	2.002
-40.289	189.41	113.162	-993.003	-524.912	-354.519
-512.055	391.689	181.799	-835.523	-337.229	101.333
-510.579	391.284	182.571	-833.879	-364.006	134.523

149.661	-124.471	-57.12	1021.84	525.258	359.752
102.966	-71.027	-47.774	1026.242	529.618	359.791
568.575	-323.213	-58.693	834.897	367.002	-100.707
-320.368	-157.142	-99.679	692.834	344.835	153.083
-320.56	-156.855	-97.683	664.97	369.21	150.385
-475.397	-64.4	-528.63	906.968	430.868	329.148

145.847	77.042	69.784	-67.022	-34.262	-12.975
12.063	170.15	83.887	-76.854	-34.065	12.282
91.197	81.479	126.388	-67.309	-33.197	-14.03
45.658	8.603	50.789	-62.764	-41.951	-27.553
-53.133	41.537	18.151	-82.985	-6.866	10.051
-3.708	21.654	14.235	-99.366	-49.478	-8.647

62.614	57.159	5.657	89.04	42.757	32.031
69.288	149.289	70.971	7.429	3.229	3.663
10.822	60.394	60.36	88.129	44.071	32.436
-49.232	-4.739	-55.36	118.078	43.72	32.963
-41.376	-18.545	-40.605	100.534	82.341	-0.279
50.319	-36.677	-17.442	85.891	39.759	22.967

118.536	67.673	61.095	-7.936	-4.09	3.395
57.723	134.537	67.351	-1.656	-1.064	3.106
62.247	67.24	118.273	-7.549	-2.284	-0.44
2.373	4.284	0.216	22.287	-2.63	1.383
2.106	4.513	2.171	-5.814	21.966	-1.276
2.3	3.036	1.992	-3.792	-0.58	27.011

125.477	59.254	56.598	8.229	2.719	1.478
58.68	115.485	61.99	14.999	8.775	3.971
65.573	71.163	143.587	-1.787	1.41	2.002
0.164	0.336	-3.102	37.889	6.285	5.776
-4.002	1.351	0.321	7.412	28.688	1.7
0.691	1.061	1.605	12.801	8.313	30.342

-182.209	79.032	-208.918	-257.454	57.139	-160.078
63.154	143.95	67.91	0.728	-1.112	5.025
417.003	224.957	436.431	211.122	148.701	-65.762
0.853	-0.427	0.718	39.653	-0.487	-1.084
359.32	162.801	319.102	209.177	176.64	-63.993
-275.29	25.537	-267.092	-257.941	55.254	-142.852

-247.978	-105.568	-261.513	-208.987	-147.307	67.742
335.221	90.489	327.132	256.419	-56.258	169.675
-300.755	-103.279	-202.481	-209.351	-149.368	64.555
276.93	-20.691	268.102	282.729	-54.451	163.101
279.287	-22.698	266.681	256.118	-33.082	165.004
279.711	-15.969	266.176	254.786	-53.26	186.39

120.814	99.378	52.652	-48.636	8.89	2.949
79.3	153.527	54.814	-47.295	4.697	4.305
8.205	122.125	72.72	-56.603	17.199	-18.522
21.722	41.077	-5.058	-21.171	5.908	-2.78
36.333	15.091	31.587	19.965	42.501	-5.35
-25.517	6.868	-27.108	-27.208	6.421	5.296

123.077	56.198	84.358	24.536	-2.549	20.988
63.154	143.95	67.91	0.728	-1.112	5.025
59.529	67.889	131.945	0.718	-1.513	-0.424
-22.747	-42.809	5.334	74.639	-7.717	-0.667
-21.199	-44.261	5.274	47.234	15.448	1.45
-36.225	-12.664	-32.557	-21.981	-12.938	35.519

113.848	59.914	61.097	3.408	3.306	1.844
61.836	125.063	64.086	4.34	0.057	3.198
53.78	69.162	103.711	-4.921	1.425	-1.861
0.853	-0.427	0.718	39.653	-0.487	-1.084
-2.385	2.91	-3.92	-6.267	23.035	-1.233
-4.121	8.969	-6.918	-5.193	2.025	18.379

98.961	58.071	60.22	1.483	2.248	6.013
54.764	121.496	57.743	0.277	-2.849	4.444
55.738	55.985	107.213	4.91	-0.713	0.538
4.261	-6.048	3.921	31.681	-2.203	0.382
8.949	-4.81	6.726	3.727	20.001	3.761
0.359	5.024	-0.47	-1.098	1.74	35.331

130.694	64.316	62.261	0.966	-0.818	4.588
36.495	218.113	42.529	81.36	-30.59	89.647
37.358	170.644	89.586	80.378	-31.283	87.412
-22.499	110.064	-17.002	108.058	-31.353	86.002
-20.553	110.13	-18.657	78.746	-8.407	88.825
-20.147	111.749	-18.534	77.265	-28.734	109.224

123.905	-51.085	76.648	-80.502	31.709	-83.866
63.785	141.624	69.529	4.059	-0.999	1.065
62.288	69.816	137.244	1.208	-3.779	-0.263
63.06	-45.406	41.696	-2.198	86.383	-128.611
210.445	53.966	239.493	-1.951	-101.476	96.506
0.38	1.063	-0.616	-0.935	1.981	34.515

91.247	55.696	35.807	1.018	13.972	-6.16
63.785	141.624	69.528	4.059	-0.999	1.065
56.562	71.937	105.95	8.977	-3.614	8.515
-20.095	-4.339	-23.341	34.22	12.136	-10.384
-20.116	-5.971	-25.998	-0.634	40.692	-8.006
-0.968	13.074	-2.23	5.887	-1.051	30.351

130.694	64.316	62.262	0.966	-0.818	4.588
63.785	141.624	69.528	4.059	-0.999	1.065
62.288	69.816	137.244	1.208	-3.779	-0.263
21.833	6.552	24.934	33.93	-13.739	8.619
21.751	4.923	22.222	-0.857	15.013	10.974
0.38	1.063	-0.616	-0.935	1.981	34.515