× 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.

1998--Devanathan-R-Diaz-de-la-Rubia-T-Weber-W-J--Si-C

Citation: R. Devanathan, T. Diaz de la Rubia, and W.J. Weber (1998), "Displacement threshold energies in β-SiC", Journal of Nuclear Materials, 253(1-3), 47-52. DOI: 10.1016/s0022-3115(97)00304-8.

Abstract: We have calculated the displacement threshold energies (E_d) for C and Si primary knock-on atoms (PKA) in β-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the E_d values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while E_d for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.

LAMMPS pair_style tersoff/zbl (1998--Devanathan-R--Si-C--LAMMPS--ipr1)

See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(s):

SiC.tersoff.zbl

Implementation Information

This page displays computed properties for the 1998--Devanathan-R--Si-C--LAMMPS--ipr1 implementation of the 1998--Devanathan-R-Diaz-de-la-Rubia-T-Weber-W-J--Si-C potential. Computed values for other implementations can be seen by clicking on the links below:

1998--Devanathan-R--Si-C--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

1998--Devanathan-R--Si-C--LAMMPS--ipr1/diatom

Click on plot to load interactive version

1998--Devanathan-R--Si-C--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

1998--Devanathan-R--Si-C--LAMMPS--ipr1/EvsR.C

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 = oqmd-1214512
A15--beta-W = oqmd-1214957
A2--W--bcc = oqmd-1215135
A3'--alpha-La--double-hcp = oqmd-1215403
A3--Mg--hcp = oqmd-1215313
A4--C--dc = mp-66, oqmd-675640
A5--beta-Sn = oqmd-1215581
A6--In--bct = mp-1181996, oqmd-1215670
A7--alpha-As = mp-169, oqmd-594528
Ah--alpha-Po--sc = mp-998866, oqmd-636457, oqmd-1214601

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-599492	dynamic	-7.4695	-7.4695	2.5161	2.5161	16.4352	90.0	90.0	120.0
mp-569567	dynamic	-7.4695	-7.4695	2.5161	2.5161	43.1425	90.0	90.0	120.0
oqmd-599491	dynamic	-7.4695	-7.4695	2.5161	2.5161	12.3264	90.0	90.0	120.0
A4--C--dc	dynamic	-7.4695	-7.4695	3.5583	3.5583	3.5583	90.0	90.0	90.0
oqmd-599489	box	-7.4694	-7.4694	2.5153	2.5153	4.1114	90.0	90.0	120.0
mp-47	box	-7.4694	-7.4694	2.5152	2.5152	4.1117	90.0	90.0	120.0
mp-616440	box	-7.4689	-7.4689	2.5162	2.5162	16.436	90.0	90.0	120.0
oqmd-599492	box	-7.4688	-7.4688	2.5158	2.5158	16.4412	90.0	90.0	120.0
mp-611448	box	-7.4687	-7.4687	2.516	2.516	12.329	90.0	90.0	120.0
oqmd-599491	box	-7.4686	-7.4686	2.5158	2.5158	12.3309	90.0	90.0	120.0
mp-569567	box	-7.4685	-7.4685	2.5166	2.5166	43.133	90.0	90.0	120.0
oqmd-599493	box	-7.4684	-7.4684	2.516	2.516	30.8245	90.0	90.0	120.0
mp-569517	box	-7.4684	-7.4684	2.5161	2.5161	30.8221	90.0	90.0	120.0
mp-611426	box	-7.4684	-7.4684	2.5158	2.5158	8.2208	90.0	90.0	120.0
oqmd-599494	static	-7.4683	-7.4683	2.5143	2.5143	43.3615	90.0	90.0	120.0
oqmd-599490	box	-7.4681	-7.4681	2.5159	2.5159	8.2205	90.0	90.0	120.0
mp-1078845	box	-7.211	-7.211	4.1964	8.7821	2.5478	90.0	90.0	90.0
oqmd-637130	box	-7.0874	-7.0874	9.0652	2.5274	4.1966	90.0	90.0	90.0
mp-1190171	box	-7.087	-7.087	9.0618	2.5272	4.1977	90.0	90.0	90.0
oqmd-637352	box	-7.0805	-7.0805	9.1472	2.5305	4.1901	90.0	96.4	90.0
mp-1080826	box	-7.0801	-7.0801	9.1432	2.5306	4.1916	90.0	96.4	90.0
oqmd-637353	dynamic	-7.0144	-7.0144	4.3494	4.3494	2.5791	90.0	90.0	90.0
oqmd-637353	box	-7.013	-7.013	4.3578	4.3578	2.5727	90.0	90.0	90.0
mp-1008395	box	-7.013	-7.013	4.3579	4.3579	2.5727	90.0	90.0	90.0
mp-24	box	-6.9266	-6.9266	4.4247	4.4247	4.4247	90.0	90.0	90.0
mp-1188817	box	-6.3074	-6.3074	5.3708	5.3708	5.3708	90.0	90.0	90.0
oqmd-637443	box	-6.3065	-6.3065	5.3712	5.3712	5.3712	90.0	90.0	90.0
oqmd-677227	dynamic	-6.2396	-6.2396	12.1505	12.1505	12.1505	90.0	90.0	90.0
mp-1008374	box	-6.2205	-6.2205	2.4525	8.4371	2.5961	90.0	90.0	90.0
oqmd-595714	dynamic	-6.1961	-6.1961	8.1667	8.8611	13.4031	90.0	90.0	90.0
oqmd-689315	dynamic	-6.1594	-6.1594	8.8019	15.7654	16.4053	90.0	90.0	90.0
oqmd-610557	box	-6.0493	-6.0493	5.0662	5.2146	4.657	90.0	90.0	90.0
oqmd-610556	box	-6.0484	-6.0484	5.0634	5.2259	4.6564	90.0	90.0	90.0
mp-568410	box	-6.046	-6.046	5.0556	5.2565	4.6548	90.0	90.0	90.0
mp-568028	dynamic	-5.9722	-5.9722	7.5268	14.2637	9.3955	90.0	90.0	90.0
oqmd-684627	dynamic	-5.9472	-5.9472	8.4705	8.4705	14.3032	90.0	90.0	90.0
mp-1205283	dynamic	-5.9346	-5.9346	9.2816	12.9144	8.3627	90.0	90.0	90.0
mp-667273	dynamic	-5.9122	-5.9122	13.0313	13.0313	13.0313	90.0	90.0	90.0
oqmd-684315	dynamic	-5.8987	-5.8987	9.3266	13.2186	8.289	90.0	90.0	90.0
mp-570002	box	-5.8148	-5.8148	5.0559	5.0559	5.0559	90.0	90.0	90.0
oqmd-585286	box	-5.8137	-5.8137	5.0558	5.0558	5.0558	90.0	90.0	90.0
mp-1244913	dynamic	-5.754	-5.754	9.0081	9.7952	9.8429	90.6	90.2	95.8
mp-1244964	dynamic	-5.7046	-5.7046	8.7803	9.4202	10.247	93.8	90.7	92.7
oqmd-614417	dynamic	-5.7028	-5.7028	8.8449	8.8449	24.0119	90.0	90.0	120.0
mp-632329	dynamic	-5.6029	-5.6029	4.3681	2.5219	3.1592	90.0	93.7	90.0
A7--alpha-As	dynamic	-5.6029	-5.6029	2.5219	2.5219	10.2078	90.0	90.0	120.0
oqmd-614417	box	-5.5606	-5.5606	9.7043	9.7043	26.3383	90.0	90.0	120.0
mp-1147718	dynamic	-5.5586	-5.5586	10.2164	14.651	9.2233	90.0	90.0	90.0
mp-680372	box	-5.5544	-5.5544	9.7204	9.7204	27.1344	90.0	90.0	120.0
mp-1245190	dynamic	-5.5298	-5.5298	9.1313	9.6819	10.3626	87.1	89.1	87.9
oqmd-595714	box	-5.5006	-5.5006	9.7369	9.7472	15.6507	90.0	90.0	90.0
mp-630227	box	-5.4898	-5.4898	9.7585	9.8198	16.4169	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-5.4708	-5.4708	1.747	1.747	1.747	90.0	90.0	90.0
oqmd-684627	box	-5.4688	-5.4688	9.7383	9.7383	16.4734	90.0	90.0	90.0
A5--beta-Sn	dynamic	-5.4644	-5.4644	3.338	3.338	1.7904	90.0	90.0	90.0
mp-1147718	box	-5.4319	-5.4319	11.0152	15.8451	9.8456	90.0	90.0	90.0
mp-683919	box	-5.4252	-5.4252	11.0101	18.734	19.3322	90.0	90.0	90.0
mp-667273	static	-5.4025	-5.4025	15.1759	15.1759	15.1759	90.0	90.0	90.0
mp-1196583	static	-5.4025	-5.4025	15.4623	15.4623	15.4623	90.0	90.0	90.0
mp-1196583	dynamic	-5.4025	-5.4025	14.3058	14.3058	14.3058	90.0	90.0	90.0
oqmd-689315	box	-5.4024	-5.4024	10.9432	18.7318	19.3979	90.0	90.0	90.0
mp-624889	box	-5.3863	-5.3863	5.0926	5.4138	6.1286	90.0	90.0	90.0
oqmd-603085	box	-5.3822	-5.3822	15.016	15.016	15.016	90.0	90.0	90.0
mp-1196583	box	-5.382	-5.382	15.4634	15.4634	15.4634	90.0	90.0	90.0
mp-667273	box	-5.3787	-5.3787	15.1788	15.1788	15.1788	90.0	90.0	90.0
oqmd-677227	box	-5.3681	-5.3681	15.2348	15.2348	15.2348	90.0	90.0	90.0
mp-568028	box	-5.332	-5.332	8.859	14.9198	10.3124	90.0	90.0	90.0
mp-48	static	-5.3117	-5.3117	2.6951	2.6951	7.8031	90.0	90.0	120.0
mp-990448	dynamic	-5.3117	-5.3117	2.6951	2.6951	9.9991	90.0	90.0	120.0
mp-568806	dynamic	-5.3117	-5.3117	2.6951	2.6951	3.83	90.0	90.0	120.0
mp-997182	static	-5.3117	-5.3117	2.6951	2.6951	14.9976	90.0	90.0	120.0
mp-1040425	dynamic	-5.3117	-5.3117	2.6951	2.6951	19.9983	90.0	90.0	120.0
oqmd-1215937	static	-5.3117	-5.3117	2.6951	2.6951	7.3725	90.0	90.0	120.0
mp-568363	static	-5.3117	-5.3117	4.6681	2.6951	8.1499	90.0	90.0	90.0
mp-568286	static	-5.3117	-5.3117	4.6681	2.6951	8.0283	90.0	90.0	90.0
mp-568286	dynamic	-5.3117	-5.3117	2.6951	4.6681	8.0283	90.0	90.0	90.0
mp-937760	dynamic	-5.3117	-5.3117	2.6951	4.6681	7.98	90.0	90.0	90.0
mp-568363	dynamic	-5.3117	-5.3117	2.6951	4.6681	8.1499	90.0	90.0	90.0
oqmd-637444	box	-5.3117	-5.3117	4.4011	4.4011	4.4011	90.0	90.0	90.0
oqmd-610552	box	-5.2809	-5.2809	4.97	5.9184	6.8114	90.0	90.0	90.0
mp-579909	box	-5.2738	-5.2738	4.966	5.9374	7.2192	90.0	90.0	90.0
A7--alpha-As	box	-5.1786	-5.1786	2.4596	2.4596	6.235	90.0	90.0	120.0
oqmd-1215224	box	-5.1169	-5.1169	1.7027	2.6262	3.7362	90.0	102.0	90.0
mp-1205283	box	-4.9698	-4.9698	11.0085	14.2598	9.6646	90.0	90.0	90.0
oqmd-684315	box	-4.7004	-4.7004	11.5023	16.2379	9.4706	90.0	90.0	90.0
A2--W--bcc	dynamic	-4.472	-4.472	2.1251	2.1251	2.1251	90.0	90.0	90.0
mp-1245190	box	-4.406	-4.406	11.3296	11.5302	11.6391	88.3	89.8	87.5
oqmd-1216026	static	-4.2523	-4.2523	2.408	2.408	9.1654	90.0	93.2	90.0
oqmd-1216026	dynamic	-4.2523	-4.2523	2.408	2.408	9.167	90.0	93.3	90.0
A6--In--bct	dynamic	-4.2523	-4.2523	1.7027	1.7027	6.3803	90.0	90.0	90.0
A6--In--bct	static	-4.2523	-4.2523	1.7027	1.7027	3.4412	90.0	90.0	90.0
A6--In--bct	dynamic	-4.2523	-4.2523	1.7027	1.7027	6.2432	90.0	90.0	90.0
mp-1056957	dynamic	-4.2523	-4.2523	2.408	2.408	6.399	90.0	90.0	90.0
mp-1097832	dynamic	-4.2523	-4.2523	2.408	2.408	9.8799	90.0	90.0	90.0
mp-1244964	box	-4.189	-4.189	11.2472	11.6764	12.2906	89.9	84.3	86.2
mp-1095534	box	-3.9448	-3.9448	11.9653	11.9653	1.8094	90.0	90.0	90.0
A15--beta-W	box	-3.8959	-3.8959	3.3831	3.3831	3.3831	90.0	90.0	90.0
mp-1244913	box	-3.8561	-3.8561	11.9188	12.049	12.4722	91.7	96.4	92.8
A1--Cu--fcc	box	-3.5213	-3.5213	2.7171	2.7171	2.7171	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-3.5209	-3.5209	1.9207	1.9207	6.2788	90.0	90.0	120.0
A3--Mg--hcp	box	-3.5206	-3.5206	1.9202	1.9202	3.1411	90.0	90.0	120.0
mp-1182684	box	-3.326	-3.326	16.3837	13.3478	17.0858	90.0	90.2	90.0
mp-1182692	box	-3.2933	-3.2933	9.2472	11.4871	28.6647	81.2	84.6	66.7
oqmd-1214868	box	-3.2675	-3.2675	7.475	7.475	7.475	90.0	90.0	90.0
A3--Mg--hcp	static	-3.204	-3.204	1.8474	1.8474	4.3092	90.0	90.0	120.0
mp-1205417	box	-3.0026	-3.0026	14.1676	14.1676	8.2237	90.0	90.0	90.0
mp-1192619	box	-2.8833	-2.8833	10.7459	10.7459	10.7459	90.0	90.0	90.0
mp-1182029	static	-2.5239	-2.5239	1.6533	3.3388	3.4306	90.0	97.5	90.0
mp-1182029	dynamic	-2.5239	-2.5239	1.6533	3.3388	3.4498	90.0	99.6	90.0
A1--Cu--fcc	dynamic	0.0	0.0	3.0645	3.0645	3.0645	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	-6.094	-6.094	4.5452	4.5452	4.5452	90.0	90.0	90.0
mp-1102811	box	-5.9712	-5.9712	4.6845	4.6845	4.6845	90.0	90.0	90.0
mp-1019097	box	-5.1734	-5.1734	3.0753	3.0753	7.4504	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)
A15--Cr3Si	box	-4.961	-4.961	3.869	3.869	3.869	90.0	90.0	90.0
D0_3--BiF3	box	-4.7126	-4.7126	4.7539	4.7539	4.7539	90.0	90.0	90.0
L1_2--AuCu3	static	-4.0818	-4.0818	3.0301	3.0301	3.0301	90.0	90.0	90.0
mp-972848	dynamic	-3.2983	-3.2983	2.6145	2.6145	12.8783	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-1179504	box	-4.4556	-4.4556	5.5403	11.6871	12.3135	69.5	87.5	86.3

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1200168	dynamic	-6.4339	-6.4339	3.0261	3.0261	214.9622	90.0	90.0	120.0
mp-1200848	dynamic	-6.4339	-6.4339	3.0261	3.0261	185.3122	90.0	90.0	120.0
mp-567551	dynamic	-6.4339	-6.4339	3.0261	3.0261	39.5333	90.0	90.0	120.0
mp-568696	dynamic	-6.4339	-6.4339	3.0261	3.0261	34.5916	90.0	90.0	120.0
mp-570791	dynamic	-6.4339	-6.4339	3.0261	3.0261	46.9458	90.0	90.0	120.0
mp-1204356	dynamic	-6.4339	-6.4339	3.0261	3.0261	140.8373	90.0	90.0	120.0
mp-11713	dynamic	-6.4339	-6.4339	3.0261	3.0261	37.0624	90.0	90.0	120.0
mp-1200692	dynamic	-6.4339	-6.4339	3.0261	3.0261	126.0123	90.0	90.0	120.0
mp-624397	dynamic	-6.4339	-6.4339	3.0261	3.0261	81.5374	90.0	90.0	120.0
mp-571298	dynamic	-6.4339	-6.4339	3.0261	3.0261	96.3623	90.0	90.0	120.0
mp-571286	dynamic	-6.4339	-6.4339	3.0261	3.0261	88.9499	90.0	90.0	120.0
mp-570641	dynamic	-6.4339	-6.4339	3.0261	3.0261	59.2999	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	dynamic	-6.4339	-6.4339	4.2796	4.2796	4.2796	90.0	90.0	90.0
mp-1199063	dynamic	-6.4339	-6.4339	3.0261	3.0261	207.5497	90.0	90.0	120.0
mp-568735	dynamic	-6.4339	-6.4339	3.0261	3.0261	44.475	90.0	90.0	120.0
mp-570985	dynamic	-6.4339	-6.4339	3.0261	3.0261	66.7124	90.0	90.0	120.0
mp-568619	box	-6.4338	-6.4338	3.0265	3.0265	12.351	90.0	90.0	120.0
mp-1204356	box	-6.4338	-6.4338	3.0268	3.0268	140.7771	90.0	90.0	120.0
mp-567505	box	-6.4338	-6.4338	3.0267	3.0267	19.7596	90.0	90.0	120.0
mp-568696	box	-6.4338	-6.4338	3.0268	3.0268	34.5773	90.0	90.0	120.0
mp-582034	box	-6.4338	-6.4338	3.0268	3.0268	51.8652	90.0	90.0	120.0
mp-9947	box	-6.4338	-6.4338	3.0269	3.0269	51.8599	90.0	90.0	120.0
mp-567551	box	-6.4338	-6.4338	3.0268	3.0268	39.516	90.0	90.0	120.0
mp-571286	box	-6.4338	-6.4338	3.0269	3.0269	88.9046	90.0	90.0	120.0
mp-1200692	box	-6.4338	-6.4338	3.0268	3.0268	125.9555	90.0	90.0	120.0
mp-7631	box	-6.4338	-6.4338	3.0269	3.0269	14.8178	90.0	90.0	120.0
mp-570985	box	-6.4338	-6.4338	3.0269	3.0269	66.6782	90.0	90.0	120.0
mp-571298	box	-6.4338	-6.4338	3.027	3.027	96.3068	90.0	90.0	120.0
mp-568656	box	-6.4338	-6.4338	3.0269	3.0269	24.6967	90.0	90.0	120.0
mp-7140	box	-6.4337	-6.4337	3.028	3.028	4.9357	90.0	90.0	120.0
mp-568735	box	-6.4337	-6.4337	3.027	3.027	44.4508	90.0	90.0	120.0
mp-11713	box	-6.4337	-6.4337	3.0272	3.0272	37.0368	90.0	90.0	120.0
mp-570791	box	-6.4337	-6.4337	3.0271	3.0271	46.9153	90.0	90.0	120.0
mp-11714	box	-6.4337	-6.4337	3.0272	3.0272	9.8762	90.0	90.0	120.0
mp-570804	box	-6.4337	-6.4337	3.0279	3.0279	96.2498	90.0	90.0	120.0
mp-570641	box	-6.4337	-6.4337	3.0281	3.0281	59.2224	90.0	90.0	120.0
mp-1197730	box	-6.4336	-6.4336	3.0273	3.0273	125.9214	90.0	90.0	120.0
mp-1200168	box	-6.4336	-6.4336	3.0284	3.0284	214.645	90.0	90.0	120.0
mp-624397	box	-6.4336	-6.4336	3.0285	3.0285	81.4109	90.0	90.0	120.0
mp-570690	box	-6.4335	-6.4335	3.0286	3.0286	66.6032	90.0	90.0	120.0
mp-1200848	box	-6.4334	-6.4334	3.0285	3.0285	185.0258	90.0	90.0	120.0
B1--NaCl--rock-salt	box	-5.2496	-5.2496	4.231	4.231	4.231	90.0	90.0	90.0
B2--CsCl	static	-4.0597	-4.0597	2.6251	2.6251	2.6251	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	-4.2946	-4.2946	5.1961	5.1961	5.1961	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	-2.9518	-2.9518	3.8143	3.8143	3.8143	90.0	90.0	90.0
D0_3--BiF3	static	-2.8325	-2.8325	5.6007	5.6007	5.6007	90.0	90.0	90.0
D0_3--BiF3	box	-2.825	-2.825	5.681	5.681	5.681	90.0	90.0	90.0
A15--Cr3Si	box	-2.3467	-2.3467	4.5646	4.5646	4.5646	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)
A4--C--dc	dynamic	-4.6296	-4.6296	5.432	5.432	5.432	90.0	90.0	90.0
mp-165	box	-4.6295	-4.6295	3.8381	3.8381	6.2818	90.0	90.0	120.0
oqmd-5764	box	-4.6295	-4.6295	3.838	3.838	6.2821	90.0	90.0	120.0
oqmd-22507	box	-4.6295	-4.6295	3.8436	6.6409	6.2794	90.0	90.0	90.0
oqmd-717362	box	-4.5906	-4.5906	14.6222	14.6222	14.6222	90.0	90.0	90.0
mp-1203790	box	-4.5875	-4.5875	10.3303	10.3303	16.9151	90.0	90.0	120.0
oqmd-717360	static	-4.5721	-4.5721	10.1514	10.1514	10.1514	90.0	90.0	90.0
oqmd-717360	box	-4.572	-4.572	10.15	10.15	10.15	90.0	90.0	90.0
mp-971662	box	-4.572	-4.572	10.1497	10.1497	10.1497	90.0	90.0	90.0
mp-1196961	box	-4.5571	-4.5571	10.3289	10.1268	17.5451	90.0	90.0	90.0
mp-1204627	dynamic	-4.5338	-4.5338	16.7187	12.7666	9.9443	90.0	90.0	90.0
mp-1204627	box	-4.5325	-4.5325	16.7189	12.7862	9.9465	90.0	90.0	90.0
oqmd-22407	dynamic	-4.4996	-4.4996	6.6201	6.6201	3.8861	90.0	90.0	90.0
oqmd-22408	dynamic	-4.4982	-4.4982	13.8171	3.8852	6.3242	90.0	96.8	90.0
mp-1079297	box	-4.495	-4.495	13.8248	3.8664	6.3541	90.0	96.5	90.0
oqmd-22407	box	-4.495	-4.495	6.6703	6.6703	3.8422	90.0	90.0	90.0
oqmd-22408	box	-4.4949	-4.4949	13.8295	3.8641	6.3551	90.0	96.5	90.0
mp-999200	box	-4.4949	-4.4949	6.6709	6.6709	3.8417	90.0	90.0	90.0
mp-1199894	dynamic	-4.4888	-4.4888	25.3844	15.0784	9.8838	90.0	93.9	90.0
mp-1200830	dynamic	-4.4874	-4.4874	12.4268	12.4268	12.4268	90.0	90.0	90.0
mp-1201492	dynamic	-4.4872	-4.4872	17.5455	17.5455	17.5455	90.0	90.0	90.0
mp-1199894	box	-4.4855	-4.4855	25.3879	15.1427	9.8617	90.0	94.0	90.0
mp-1201492	box	-4.4853	-4.4853	17.5588	17.5588	17.5588	90.0	90.0	90.0
mp-1200830	box	-4.4848	-4.4848	12.4349	12.4349	12.4349	90.0	90.0	90.0
mp-971661	dynamic	-4.4651	-4.4651	10.0825	10.0825	10.0825	90.0	90.0	90.0
mp-971661	box	-4.4632	-4.4632	10.0864	10.0864	10.0864	90.0	90.0	90.0
mp-1202745	box	-4.4565	-4.4565	9.9521	9.9521	16.0924	90.0	90.0	120.0
mp-1095269	box	-4.4285	-4.4285	3.8687	10.7669	12.6672	90.0	90.0	90.0
mp-1204046	dynamic	-4.4217	-4.4217	10.0381	10.0381	24.4881	90.0	90.0	90.0
mp-1204046	box	-4.4111	-4.4111	10.1011	10.1011	24.332	90.0	90.0	90.0
oqmd-3484	box	-4.3836	-4.3836	6.6379	6.6379	6.6379	90.0	90.0	90.0
mp-168	box	-4.3834	-4.3834	6.637	6.637	6.637	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-4.311	-4.311	2.5444	2.5444	2.5444	90.0	90.0	90.0
A7--alpha-As	box	-4.3109	-4.3109	3.5983	3.5983	8.8139	90.0	90.0	120.0
mp-1120747	dynamic	-4.3059	-4.3059	5.7332	5.7332	3.5093	90.0	90.0	120.0
A5--beta-Sn	dynamic	-4.3017	-4.3017	4.9036	4.9036	2.5678	90.0	90.0	90.0
mp-8629	box	-4.3011	-4.3011	4.8881	4.9186	2.5677	90.0	90.0	90.0
oqmd-1214748	box	-4.296	-4.296	4.6999	7.3483	3.9134	90.0	90.0	90.0
oqmd-7479	box	-4.2934	-4.2934	4.8451	4.9562	2.5664	90.0	90.0	90.0
mp-1072544	dynamic	-4.2824	-4.2824	6.7417	6.7417	6.7417	90.0	90.0	90.0
mp-571520	box	-4.2597	-4.2597	9.5237	9.5237	5.5932	90.0	90.0	120.0
oqmd-18985	box	-4.2591	-4.2591	9.522	9.522	5.579	90.0	90.0	120.0
oqmd-10215	dynamic	-4.2193	-4.2193	14.6657	14.6657	14.6657	90.0	90.0	90.0
mp-1245041	dynamic	-4.213	-4.213	12.8448	12.9911	13.0351	71.4	73.5	76.0
mp-1244933	dynamic	-4.2059	-4.2059	12.3167	12.6113	12.6782	78.7	73.3	76.8
A2--W--bcc	dynamic	-4.1969	-4.1969	3.0844	3.0844	3.0844	90.0	90.0	90.0
mp-1244971	dynamic	-4.1968	-4.1968	11.6393	12.8678	13.5302	98.0	97.3	99.6
mp-1245242	dynamic	-4.1875	-4.1875	12.5522	12.7234	12.7603	79.9	80.4	82.4
oqmd-1214837	box	-4.1799	-4.1799	10.1882	10.1882	10.1882	90.0	90.0	90.0
oqmd-51152	dynamic	-4.1589	-4.1589	2.6971	2.6971	2.6147	90.0	90.0	120.0
oqmd-717361	box	-4.149	-4.149	7.6261	7.6261	7.6261	90.0	90.0	90.0
mp-1244933	box	-4.1307	-4.1307	12.3631	12.6134	12.618	78.9	77.4	72.9
mp-1245041	box	-4.1248	-4.1248	12.7608	12.8588	12.9759	72.0	73.6	75.7
mp-1244971	box	-4.1233	-4.1233	11.7345	12.7267	13.4634	97.7	97.3	99.1
oqmd-10215	box	-4.1131	-4.1131	14.4439	14.4439	14.4439	90.0	90.0	90.0
mp-1245242	box	-4.1091	-4.1091	12.5049	12.6559	12.7277	79.2	80.5	82.9
mp-16220	box	-4.1063	-4.1063	14.4347	14.4347	14.4347	90.0	90.0	90.0
mp-1120447	box	-4.1062	-4.1062	5.2593	5.5	6.7815	71.3	71.2	84.1
mp-1268191	box	-4.0665	-4.0665	7.0008	7.0008	2.5809	90.0	90.0	120.0
mp-1244990	box	-4.0455	-4.0455	12.2358	12.2912	12.7606	102.4	102.8	99.2
oqmd-691764	box	-4.0413	-4.0413	2.7248	2.7248	7.0422	90.0	90.0	120.0
oqmd-78173	box	-4.0404	-4.0404	5.0697	5.4127	9.3151	90.0	90.0	90.0
mp-109	box	-4.0147	-4.0147	5.0768	5.4811	9.0333	90.0	90.0	90.0
A7--alpha-As	box	-3.9895	-3.9895	3.8231	3.8231	7.5289	90.0	90.0	120.0
mp-1120747	box	-3.9862	-3.9862	5.351	5.351	4.44	90.0	90.0	120.0
oqmd-1215995	dynamic	-3.9114	-3.9114	3.9908	3.9908	7.4613	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-3.8677	-3.8677	3.8975	3.8975	3.8975	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-3.8677	-3.8677	2.7559	2.7559	9.0009	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.8677	-3.8677	2.7559	2.7559	4.5004	90.0	90.0	120.0
A6--In--bct	box	-3.8676	-3.8676	2.7686	2.7686	3.8622	90.0	90.0	90.0
oqmd-1216087	box	-3.8674	-3.8674	2.756	2.756	20.2508	90.0	90.0	120.0
oqmd-78174	box	-3.859	-3.859	8.7431	5.2278	5.2803	90.0	90.0	90.0
oqmd-15748	box	-3.8519	-3.8519	8.6627	5.2414	5.2867	90.0	90.0	90.0
mp-1079649	box	-3.8466	-3.8466	8.7821	5.2062	5.2861	90.0	90.0	90.0
A15--beta-W	dynamic	-3.8365	-3.8365	4.8716	4.8716	4.8716	90.0	90.0	90.0
oqmd-1214926	box	-3.5315	-3.5315	6.6976	6.6976	6.6976	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:

3970.536	5685.219	5685.219	0.0	0.0	-0.001
5685.219	3970.536	5685.219	0.0	0.0	-0.001
5685.219	5685.219	3970.536	0.0	0.0	-0.0
0.0	0.001	0.0	124.186	0.0	-0.0
0.0	0.0	0.0	0.0	124.186	-0.0
0.0	0.0	0.0	0.0	0.0	124.186

7315.217	4378.558	4378.558	0.0	-0.0	-0.0
4378.558	7315.217	4378.558	0.0	-0.0	-0.0
4378.558	4378.558	7315.217	-0.0	-0.0	-0.0
0.002	0.005	0.005	887.656	-0.0	-0.0
0.005	0.002	0.005	0.0	887.656	-0.0
0.005	0.005	0.002	0.0	0.0	887.656

7315.123	4378.547	4378.547	-0.0	-0.0	-0.0
4378.547	7315.123	4378.547	0.0	-0.0	0.0
4378.547	4378.547	7315.123	0.0	-0.0	-0.0
-0.002	-0.005	-0.005	887.656	-0.0	-0.0
-0.005	-0.002	-0.005	-0.0	887.656	0.0
-0.005	-0.005	-0.002	-0.0	-0.0	887.656

624525027.68	322790455.42	484675865.318	-723237.134	-120253.466	-10064941.147
322686398.289	266303643.324	621096370.647	1325115.788	10923362.4	9354367.232
5022.725	5022.725	5292.715	0.0	0.0	-0.0
0.0	-0.0	0.0	-635.261	-0.0	-0.0
-0.0	0.0	0.0	0.0	-635.261	-0.0
360694248.701	659090772.309	395883714.471	-373299.553	534182.142	-122005494.414

-327793708.76	-270188857.871	-601302643.231	1847580.83	299071.334	-20854464.262
-625375442.434	-326140716.96	-491397897.276	185642.361	-324886.574	10388594.356
5022.725	5022.725	5292.716	-0.0	-0.0	0.0
-0.0	0.0	-0.0	-635.261	-0.0	0.0
0.0	-0.0	-0.0	-0.0	-635.261	0.0
-284169600.212	-633132580.542	-310639640.635	187525.918	-108592.919	3751571.489

60647254.137	25707626.996	49863624.49	-24816.643	41975.695	-3140107.434
30228127.912	25752171.406	62088771.226	22784.333	-206233.684	1019199.069
5022.726	5022.726	5292.708	0.0	0.0	0.0
0.017	-0.018	0.005	-635.261	0.0	-0.0
-0.018	0.017	0.005	0.0	-635.261	-0.0
32750220.503	67736417.656	36995330.095	20309.079	-16803.763	-17659518.331

3970.536	5685.218	5685.218	-0.0	0.0	0.0
5685.218	3970.536	5685.218	-0.0	-0.0	0.0
5685.218	5685.218	3970.536	-0.0	-0.0	0.0
-0.0	-0.0	-0.0	124.186	-0.0	0.0
-0.0	-0.0	-0.0	-0.0	124.186	0.0
-0.0	-0.0	-0.0	-0.0	-0.0	124.187

3970.535	5685.217	5685.217	0.0	0.0	-0.0
5685.217	3970.535	5685.217	0.0	0.0	-0.0
5685.217	5685.217	3970.535	0.0	0.0	0.0
-0.004	0.002	0.003	124.186	0.0	-0.0
0.002	-0.004	0.003	0.0	124.186	-0.0
0.002	0.003	-0.004	0.0	0.0	124.186

3970.537	5685.22	5685.22	-0.0	-0.0	0.0
5685.22	3970.537	5685.22	-0.0	-0.0	0.0
5685.22	5685.22	3970.537	-0.0	-0.0	0.0
0.004	-0.002	-0.003	124.186	-0.0	-0.0
-0.002	0.004	-0.003	-0.0	124.186	0.0
-0.002	-0.003	0.004	-0.0	-0.0	124.186

7315.171	4378.552	4378.552	-0.0	0.0	-0.0
4378.552	7315.171	4378.552	0.0	0.0	0.0
4378.552	4378.552	7315.171	0.0	-0.0	-0.0
-0.0	-0.0	0.0	887.656	0.0	-0.0
0.0	-0.0	0.0	0.0	887.656	0.0
-0.0	0.0	0.0	-0.0	0.0	887.657

7315.17	4378.552	4378.552	-0.0	-0.0	-0.0
4378.552	7315.17	4378.552	-0.0	0.0	0.0
4378.552	4378.552	7315.17	0.0	0.0	-0.0
0.0	-0.0	-0.0	887.656	-0.0	0.0
0.0	0.0	-0.0	-0.0	887.656	-0.0
0.0	-0.0	-0.0	-0.0	-0.0	887.657

7315.175	4378.553	4378.553	-0.0	-0.0	0.0
4378.553	7315.175	4378.553	0.0	0.0	0.0
4378.553	4378.553	7315.175	0.0	0.0	0.0
0.0	0.0	0.001	887.657	0.0	-0.0
0.0	0.0	0.001	0.0	887.657	-0.0
0.0	0.0	0.0	-0.0	-0.0	887.657

7315.345	4378.462	4378.462	-0.0	-0.0	0.0
4378.462	7315.345	4378.462	-0.0	0.0	0.0
4378.462	4378.462	7315.345	0.0	0.0	0.0
-0.0	-0.0	-0.001	887.657	-0.0	-0.0
-0.0	-0.0	-0.001	-0.0	887.657	-0.0
-0.0	-0.001	-0.0	-0.0	-0.0	887.657

2142.077	1637.396	1637.396	0.001	0.0	0.0
1637.396	2142.077	1637.396	0.0	0.0	0.0
1637.396	1637.396	2142.078	0.0	-0.0	0.0
0.0	-0.0	0.0	658.277	0.0	0.0
0.0	0.0	0.0	0.0	658.277	0.0
0.0	-0.0	0.0	-0.0	0.0	658.277

2142.076	1637.396	1637.396	0.0	0.0	0.0
1637.396	2142.076	1637.396	0.0	0.0	0.0
1637.396	1637.396	2142.076	0.0	0.0	0.0
-0.0	-0.0	-0.0	658.277	0.0	0.0
-0.0	-0.0	-0.0	0.0	658.277	0.0
-0.0	-0.0	0.0	0.0	0.0	658.277

2142.078	1637.397	1637.397	-0.0	-0.0	-0.0
1637.397	2142.078	1637.397	-0.0	-0.0	-0.0
1637.397	1637.397	2142.078	-0.0	-0.0	-0.0
0.0	0.0	0.0	658.277	-0.0	-0.0
0.0	0.0	0.0	-0.0	658.277	-0.0
0.0	0.0	-0.0	-0.0	-0.0	658.277

-31632103.441	-26676771.539	-61759048.374	100742.482	439127.69	-34703.904
-60639860.439	-26299490.243	-49011813.558	-61997.154	-26853.296	1709209.565
5022.724	5022.724	5292.724	-0.0	-0.0	0.0
-0.017	0.018	-0.005	-635.261	-0.0	0.0
0.018	-0.017	-0.005	-0.0	-635.261	0.0
-25910073.928	-65829862.871	-30504026.997	8239.627	39489.25	-5535649.731

4207305530.534	-407148966.406	3695649892.186	-1082959.738	-1565947.688	25798478.749
5479.794	4848.889	5015.101	-0.0	-0.0	0.0
5015.101	5015.102	5305.053	-0.001	-0.001	0.0
-0.0	0.0	0.0	-738.955	-0.001	0.0
-0.0	0.0	0.0	-0.0	-738.956	0.0
3549705339.947	3207976770.624	3295524494.693	3047460.184	608181.837	475751527.165

-5035528110.022	-1169897304.902	-3561432565.472	8388941.95	-100542416.829	-15452272.807
5479.795	4848.89	5015.102	0.0	0.0	-0.001
5015.102	5015.101	5305.053	-0.0	-0.001	-0.001
0.0	-0.0	-0.0	-738.955	0.001	-0.0
0.0	-0.0	-0.0	-0.0	-738.956	-0.0
-3827453344.671	-2946716394.999	-3499277957.936	399501.963	3774708.845	880166942.112

2142.068	1637.389	1637.389	0.0	0.0	0.0
1637.389	2142.068	1637.389	0.0	0.0	-0.0
1637.389	1637.389	2142.068	0.0	0.0	0.0
-0.0	-0.002	-0.001	658.277	0.0	0.0
-0.002	-0.0	-0.001	-0.0	658.277	0.0
-0.002	-0.001	-0.0	0.0	0.0	658.277

2142.086	1637.404	1637.404	-0.0	0.0	-0.0
1637.404	2142.086	1637.404	-0.0	0.0	-0.0
1637.404	1637.404	2142.086	-0.0	-0.0	-0.0
0.0	0.002	0.001	658.277	-0.0	-0.0
0.002	0.0	0.001	-0.0	658.277	-0.0
0.002	0.001	0.0	-0.0	-0.0	658.277

4900.939	5419.152	5022.725	0.0	0.001	0.0
5419.151	4900.939	5022.725	-0.0	0.001	-0.001
5022.725	5022.725	5292.715	0.0	0.0	0.0
0.0	0.0	-0.0	-635.261	-0.001	-0.0
-0.0	0.0	-0.0	0.0	-635.261	-0.0
-0.0	0.0	-0.0	-0.0	0.0	-259.106

4900.94	5419.152	5022.726	-0.0	-0.001	-0.0
5419.151	4900.94	5022.726	-0.0	-0.0	-0.0
5022.725	5022.725	5292.715	-0.001	-0.004	-0.0
-0.0	-0.0	0.0	-635.261	0.0	0.001
0.0	0.0	-0.0	-0.0	-635.262	0.0
0.0	-0.0	0.0	-0.0	0.0	-259.105

2534.182	2347.359	-0.001
2347.358	2534.183	-0.001
-0.0	-0.0	0.0
-0.0	0.0	-0.0
-0.0	-0.0	-0.001
-0.0	0.0	93.411

2534.182	2347.356	-0.0
2347.357	2534.181	-0.0
-0.0	-0.0	0.0
-0.0	0.0	0.0
-0.0	-0.0	-0.0
-0.0	0.001	93.412

2534.183	2347.361	-0.0	-0.0	-0.0	0.0
2347.36	2534.184	-0.0	-0.0	-0.0	0.0
0.0	0.0	-0.0	-0.0	-0.0	-0.0
0.0	-0.0	-0.0	-0.0	-0.0	-0.0
0.0	0.0	-0.0	-0.0	-0.0	0.0
0.0	-0.001	-0.0	-0.0	-0.0	93.412

2534.175	2347.337	-0.0
2347.346	2534.166	-0.0
-0.0	-0.0	0.0
-0.0	0.0	-0.0
-0.0	-0.0	-0.0
-0.004	0.006	93.412

2534.19	2347.381	-0.0	-0.0	-0.0	0.0
2347.371	2534.199	-0.0	-0.0	-0.0	0.0
0.0	0.0	-0.0	-0.0	-0.0	-0.0
0.0	-0.0	-0.0	-0.0	-0.0	0.0
0.0	0.0	-0.0	-0.0	-0.0	0.0
0.004	-0.006	-0.0	-0.0	-0.0	93.412

368572255.728	-106333946.196	374672132.195	113733.854	-561331.86	-5564884.839
475907449.191	147771704.139	371755288.766	1547543.168	2146486.911	-21635901.056
5015.102	5015.102	5305.053	0.0	0.0	0.0
0.0	-0.0	0.0	-738.956	-0.0	0.0
-0.0	0.0	0.0	-0.0	-738.956	0.0
303401304.813	332426742.241	337502504.099	620093.513	386730.901	121362030.682

-494656940.309	-159716551.246	-356116336.024	-1439083.265	6882399.631	-2311289.609
-383972391.264	103703275.317	-376570216.74	-128855.496	652979.606	-3569721.581
5015.102	5015.101	5305.054	0.0	0.0	-0.0
-0.0	0.0	-0.0	-738.956	0.0	-0.0
0.0	-0.0	-0.0	0.0	-738.956	-0.0
-362627065.25	-259366126.368	-352003773.758	-223231.388	-116660.032	116117414.495

41666366.516	-4142068.647	38978670.71	49933.935	31142.068	-557895.619
49371644.136	15684043.421	36738095.883	231419.484	742001.715	-1028512.802
5015.103	5015.103	5305.046	0.0	0.0	0.0
0.0	0.0	0.004	-738.956	-0.0	0.0
0.0	0.0	0.004	-0.0	-738.956	0.0
31434950.016	34979627.201	36716479.602	-12043.989	63748.208	8535154.502

-47388447.099	-13381910.293	-40014428.379	-385755.699	-70901.601	-577570.529
-38946543.465	7415444.988	-38966921.565	12020.828	82581.592	-207860.586
5015.1	5015.1	5305.061	0.0	0.0	-0.0
-0.0	-0.0	-0.004	-738.956	0.0	-0.0
-0.0	-0.0	-0.004	0.0	-738.956	-0.0
-34571091.285	-27741043.858	-35861837.998	-2893.647	-2570.924	11130355.788

1008.911	173.354	173.355	-0.0	-0.0	-0.0
173.355	1008.91	173.355	-0.0	-0.0	0.0
173.355	173.354	1008.911	-0.0	-0.0	-0.0
0.0	-0.001	-0.0	548.125	0.0	0.0
-0.0	-0.002	-0.0	-0.0	548.125	-0.0
-0.0	-0.001	0.0	0.0	0.0	548.125

1008.911	173.356	173.355	0.0	0.0	-0.0
173.354	1008.911	173.355	0.0	0.0	-0.0
173.355	173.356	1008.911	0.0	0.0	0.0
0.0	0.001	0.0	548.125	-0.0	-0.0
-0.0	0.001	0.0	-0.0	548.125	-0.0
-0.0	0.001	0.0	0.0	0.0	548.125

1008.912	173.356	173.356	-0.0	-0.0	-0.0
173.356	1008.912	173.356	-0.0	-0.0	0.0
173.356	173.356	1008.912	-0.0	-0.0	-0.0
0.0	-0.0	0.0	462.999	0.0	0.0
-0.0	0.0	0.0	0.0	462.999	0.0
-0.0	0.0	0.0	-0.0	-0.0	462.999

1008.909	173.354	173.354	0.0	0.0	-0.0
173.354	1008.909	173.354	0.0	0.0	0.0
173.354	173.354	1008.909	0.0	0.0	0.0
-0.0	0.0	-0.0	462.999	-0.0	-0.0
0.0	-0.0	-0.0	0.0	462.999	-0.0
0.0	-0.0	-0.0	-0.0	-0.0	462.999

1112.488	145.573	137.655	-0.0	0.0	0.0
145.573	1112.488	137.655	-0.0	0.0	0.0
137.655	137.655	1213.321	-0.001	0.001	-0.0
0.0	0.0	-0.0	254.065	0.0	-0.0
0.0	0.0	0.0	-0.0	254.065	-0.0
0.0	0.0	-0.0	-0.001	-0.0	287.066

1112.487	145.573	137.655	0.0	-0.0	-0.0
145.573	1112.487	137.655	0.0	-0.001	0.0
137.655	137.655	1213.321	-0.0	-0.001	0.0
-0.0	0.0	0.0	254.065	-0.0	-0.0
-0.0	-0.0	-0.0	0.0	254.064	-0.0
-0.0	-0.0	0.0	0.001	-0.001	287.066

1112.491	145.574	137.656	-0.0	0.0	0.0
145.574	1112.491	137.656	-0.0	0.0	0.0
137.655	137.655	1213.328	-0.0	0.0	-0.0
0.0	-0.0	-0.0	254.065	0.0	0.0
-0.0	0.0	-0.0	-0.0	254.065	-0.0
-0.0	-0.0	-0.0	-0.0	0.0	287.066