Interatomic Potentials Repository

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.

2007--Munetoh-S-Motooka-T-Moriguchi-K-Shintani-A--Si-O

Citation: S. Munetoh, T. Motooka, K. Moriguchi, and A. Shintani (2007), "Interatomic potential for Si-O systems using Tersoff parameterization", Computational Materials Science 39(2), 334-339. DOI: 10.1016/j.commatsci.2006.06.010.

Abstract: A parameter set for Tersoff potential has been developed to investigate the structural properties of Si-O systems. The potential parameters have been determined based on ab initio calculations of small molecules and the experimental data of α-quartz. The structural properties of various silica polymorphs calculated by using the new potential were in good agreement with their experimental data and ab initio calculation results. Furthermore, we have prepared SiO₂ glass using molecular dynamics (MD) simulations by rapid quenching of melted SiO₂. The radial distribution function and phonon density of states of SiO₂ glass generated by MD simulation were in excellent agreement with those of SiO₂ glass obtained experimentally.

Related Models:
LAMMPS pair_style tersoff (2007--Munetoh-S--Si-O--LAMMPS--ipr1)

See Computed Properties
Notes: This file was created and verified by Lucas Hale. The parameter values are comparable to the SiO.tersoff file in the August 22, 2018 LAMMPS distribution, with this file having higher numerical precision for the derived mixing parameters.
File(s):
2007_SiO.tersoff

Implementation Information

This page displays computed properties for the 2007--Munetoh-S--Si-O--LAMMPS--ipr1 implementation of the 2007--Munetoh-S-Motooka-T-Moriguchi-K-Shintani-A--Si-O potential. Computed values for other implementations can be seen by clicking on the links below:

2007--Munetoh-S--Si-O--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

2007--Munetoh-S--Si-O--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2007--Munetoh-S--Si-O--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

2007--Munetoh-S--Si-O--LAMMPS--ipr1/EvsR.O

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:

2025-07-02. All "mp-" reference structure calculations were re-relaxed using the updated Materials Project database rather than the original database structures. Also, a bug was fixed that caused the "static" relaxations to occasionally throw unnecessary errors. This was fixed and all affected calculations were reset and performed again.
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-1214552
A15--beta-W = oqmd-1214997
A2--W--bcc = oqmd-1215175
A3'--alpha-La--double-hcp = oqmd-1215443
A3--Mg--hcp = oqmd-1215353
A4--C--dc = mp-1057818, oqmd-1215532
A5--beta-Sn = oqmd-1215621
A6--In--bct = oqmd-1215710
A7--alpha-As = mp-610917, oqmd-8088, oqmd-36776, oqmd-114513, oqmd-1215799

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A7--alpha-As	static	-2.9003	-2.9003	2.7487	2.7487	6.0	90.0	90.0	120.0
A7--alpha-As	dynamic	-2.9003	-2.9003	2.7487	2.7487	7.3526	90.0	90.0	120.0
A7--alpha-As	dynamic	-2.9003	-2.9003	2.7487	2.7487	8.3884	90.0	90.0	120.0
oqmd-1215977	dynamic	-2.9003	-2.9003	2.7487	2.7487	5.3812	90.0	90.0	120.0
mp-1180064	dynamic	-2.7669	-2.7669	5.012	5.0935	5.8991	90.3	90.5	90.2
oqmd-1215264	dynamic	-2.7669	-2.7669	2.5453	5.24	2.8841	90.0	90.0	90.0
oqmd-1215264	static	-2.7669	-2.7669	2.8467	2.8103	2.8841	90.0	90.0	90.0
oqmd-1215888	dynamic	-2.7669	-2.7669	3.1702	3.1702	4.2655	90.0	90.0	120.0
oqmd-1215888	static	-2.7669	-2.7669	2.0	2.0	4.2653	90.0	90.0	120.0
oqmd-16142	static	-2.6662	-2.6662	1.5099	4.7132	2.6881	90.0	105.1	90.0
mp-1056831	static	-2.6662	-2.6662	3.0957	1.5099	4.7144	90.0	102.6	90.0
mp-1065697	static	-2.6662	-2.6662	2.3522	2.3522	1.5099	90.0	90.0	90.0
mp-1058623	dynamic	-2.6662	-2.6662	1.5099	4.6154	5.7016	90.0	90.0	90.0
mp-1180050	dynamic	-2.519	-2.519	6.5113	8.629	2.8001	90.0	105.1	90.0
mp-1180050	static	-2.519	-2.519	7.2602	9.8721	2.8001	90.0	91.4	90.0
mp-1180064	static	-2.453	-2.453	2.8111	5.4913	7.9073	89.3	89.3	89.5
oqmd-9092	dynamic	-2.3292	-2.3292	5.3395	7.2076	6.2905	90.0	90.0	90.0
mp-560602	static	-2.3058	-2.3058	3.6197	12.7558	4.8516	90.0	90.0	90.0
A4--C--dc	dynamic	-2.1759	-2.1759	3.9466	3.9466	3.9466	90.0	90.0	90.0
mp-560602	dynamic	-1.8446	-1.8446	6.8221	7.6599	6.83	90.0	90.0	90.0
mp-1180008	static	-1.8446	-1.8446	5.7799	6.3532	8.4767	77.2	88.3	86.7
mp-1102442	dynamic	-1.8446	-1.8446	5.0653	5.0653	5.2502	90.0	90.0	90.0
mp-1180008	dynamic	-1.8446	-1.8446	5.0728	5.2806	7.8999	90.7	91.2	90.1
mp-1102442	static	-1.8446	-1.8446	5.8955	5.8955	8.8191	90.0	90.0	90.0
oqmd-9092	static	-1.8446	-1.8446	3.9414	6.0519	11.0479	90.0	90.0	90.0
A15--beta-W	box	-1.4212	-1.4212	3.5089	3.5089	3.5089	90.0	90.0	90.0
oqmd-1214819	static	-1.396	-1.396	10.1474	10.1474	10.1474	90.0	90.0	90.0
mp-12957	dynamic	-1.3835	-1.3835	8.7561	6.2202	4.5383	90.0	115.0	90.0
mp-1087546	dynamic	-1.3835	-1.3835	7.7598	9.3633	4.8444	90.0	118.7	90.0
mp-12957	static	-1.3835	-1.3835	8.7709	6.2202	5.3005	90.0	115.3	90.0
mp-1087546	static	-1.3835	-1.3835	8.0693	9.4219	4.7956	90.0	105.7	90.0
mp-1066100	static	-1.3835	-1.3835	2.4582	2.4582	9.6086	90.0	90.0	120.0
oqmd-20034	static	-1.3835	-1.3835	7.8967	5.6364	4.6117	90.0	114.0	90.0
oqmd-3747	static	-1.3835	-1.3835	3.9563	2.6019	4.6585	90.0	109.3	90.0
oqmd-3747	dynamic	-1.3835	-1.3835	3.9563	2.6019	3.9388	90.0	113.0	90.0
oqmd-114511	static	-1.3835	-1.3835	3.8739	2.6326	4.732	90.0	106.7	90.0
oqmd-47818	static	-1.3835	-1.3835	3.9491	2.5679	4.7828	90.0	107.0	90.0
oqmd-47818	dynamic	-1.3835	-1.3835	3.9491	2.5679	4.0199	90.0	110.3	90.0
oqmd-114511	dynamic	-1.3835	-1.3835	3.862	2.6326	4.013	90.0	111.2	90.0
A7--alpha-As	static	-1.3835	-1.3835	2.4115	2.4115	13.7466	90.0	90.0	120.0
A7--alpha-As	dynamic	-1.3835	-1.3835	2.4116	2.4116	11.3303	90.0	90.0	120.0
mp-611836	static	-1.3835	-1.3835	5.9313	3.3248	5.1443	90.0	123.0	90.0
mp-1009490	dynamic	-1.3835	-1.3835	4.6143	4.5696	4.2791	90.0	121.2	90.0
A7--alpha-As	static	-1.3835	-1.3835	3.3499	3.3499	13.7407	90.0	90.0	120.0
A7--alpha-As	dynamic	-1.3835	-1.3835	2.4664	2.4664	10.4755	90.0	90.0	120.0
A7--alpha-As	dynamic	-1.3835	-1.3835	2.4662	2.4662	10.0855	90.0	90.0	120.0
oqmd-20846	static	-1.3835	-1.3835	2.4486	2.4486	8.5222	90.0	90.0	120.0
oqmd-1214730	static	-1.3835	-1.3835	3.2173	3.2637	7.9895	90.0	90.0	90.0
oqmd-6836	dynamic	-1.3835	-1.3835	2.7832	3.8131	6.7441	90.0	90.0	90.0
mp-1066100	dynamic	-1.3835	-1.3835	2.4582	2.4582	8.1454	90.0	90.0	120.0
mp-607540	static	-1.3835	-1.3835	3.0035	3.7798	9.5113	90.0	90.0	90.0
oqmd-1214730	dynamic	-1.3835	-1.3835	3.2173	3.2637	6.56	90.0	90.0	90.0
mp-611836	dynamic	-1.3835	-1.3835	5.7357	3.3248	4.5119	90.0	123.0	90.0
oqmd-1215086	static	-1.3835	-1.3835	2.7451	3.5751	9.1719	90.0	90.0	90.0
oqmd-20034	dynamic	-1.3835	-1.3835	7.8913	5.6364	3.8588	90.0	116.0	90.0
oqmd-20846	dynamic	-1.3835	-1.3835	2.4486	2.4486	7.0224	90.0	90.0	120.0
mp-607540	dynamic	-1.3835	-1.3835	3.0035	3.7798	8.1153	90.0	90.0	90.0
mp-1180036	dynamic	-1.3835	-1.3835	4.0314	3.7895	3.1295	90.0	108.5	90.0
mp-1180036	static	-1.3835	-1.3835	4.5984	3.7895	3.0869	90.0	102.7	90.0
oqmd-6836	static	-1.3835	-1.3835	2.7594	3.7806	8.5802	90.0	90.0	90.0
mp-1009490	static	-1.3835	-1.3835	4.6218	4.5696	4.8818	90.0	118.1	90.0
A7--alpha-As	dynamic	-1.3835	-1.3835	3.3499	3.3499	11.6718	90.0	90.0	120.0
A7--alpha-As	static	-1.3835	-1.3835	2.4086	2.4086	13.2137	90.0	90.0	120.0
A7--alpha-As	static	-1.3835	-1.3835	2.4089	2.4089	13.7216	90.0	90.0	120.0
Ah--alpha-Po--sc	static	-1.0904	-1.0904	1.8292	1.8292	1.8292	90.0	90.0	90.0
A5--beta-Sn	box	-1.0889	-1.0889	3.563	3.563	1.8129	90.0	90.0	90.0
A2--W--bcc	box	-0.8823	-0.8823	2.1541	2.1541	2.1541	90.0	90.0	90.0
A3--Mg--hcp	box	-0.7416	-0.7416	1.8973	1.8973	3.0986	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-0.7415	-0.7415	1.8974	1.8974	6.1971	90.0	90.0	120.0
A1--Cu--fcc	static	-0.7415	-0.7415	2.6833	2.6833	2.6833	90.0	90.0	90.0
oqmd-1214908	box	-0.3558	-0.3558	6.8512	6.8512	6.8512	90.0	90.0	90.0
A2--W--bcc	dynamic	0.0	0.0	2.4397	2.4397	2.4397	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.0	0.0	3.0949	3.0949	3.0949	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-1221354	dynamic	-6.218	-6.218	17.6308	17.6308	24.9338	90.0	90.0	90.0
mp-1221354	static	-6.2179	-6.2179	17.623	17.6266	24.9263	90.0	90.0	90.0
mp-1221354	box	-6.2022	-6.2022	17.4526	17.4535	24.707	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-530027	box	-6.3475	-6.3475	14.0098	14.0098	8.8993	90.0	90.0	120.0
mp-1173536	static	-5.868	-5.868	14.0053	7.6108	14.0493	90.0	119.8	90.0
mp-673849	static	-5.7659	-5.7659	14.0332	7.4536	14.0764	90.0	119.8	90.0
mp-1173536	box	-5.7474	-5.7474	13.9893	7.9869	14.0524	90.0	119.8	90.0
mp-673849	box	-5.6536	-5.6536	14.0112	7.8214	14.0189	90.0	119.8	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-1199711	static	-6.352	-6.352	14.4898	14.0828	20.0398	90.0	106.0	90.0
mp-1199711	box	-6.1973	-6.1973	14.5968	13.8312	18.9454	90.0	104.9	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-9258	dynamic	-6.7364	-6.7364	4.3042	4.3042	4.3042	90.0	90.0	90.0
mp-9258	box	-6.7286	-6.7286	4.3015	4.3015	4.3015	90.0	90.0	90.0
mp-559550	dynamic	-6.6979	-6.6979	12.7099	12.7099	7.1839	90.0	90.0	120.0
mp-1188220	dynamic	-6.6979	-6.6979	8.8979	8.8979	8.8979	90.0	90.0	90.0
mp-554151	dynamic	-6.6979	-6.6979	8.9078	8.9078	5.0614	90.0	90.0	90.0
mp-554089	dynamic	-6.6979	-6.6979	5.2045	7.071	5.1372	90.0	90.0	90.0
mp-12787	dynamic	-6.6979	-6.6979	14.1899	5.1258	8.9988	90.0	129.2	90.0
mp-6930	dynamic	-6.6979	-6.6979	5.082	5.082	5.5277	90.0	90.0	120.0
mp-546794	dynamic	-6.6979	-6.6979	5.0289	5.0289	7.5622	90.0	90.0	90.0
mp-985590	dynamic	-6.6979	-6.6979	5.1158	9.1906	8.5288	90.0	90.0	90.0
mp-6945	dynamic	-6.6979	-6.6979	5.1358	5.1358	6.9639	90.0	90.0	90.0
mp-669426	dynamic	-6.6979	-6.6979	8.7889	5.1103	10.1806	90.0	125.4	90.0
mp-554573	dynamic	-6.6979	-6.6979	8.3864	9.0765	5.0315	90.0	90.0	90.0
mp-639741	dynamic	-6.6979	-6.6979	15.1857	15.1857	15.1857	90.0	90.0	90.0
mp-639511	dynamic	-6.6979	-6.6979	14.3046	14.3046	10.081	90.0	90.0	90.0
mp-600028	dynamic	-6.6977	-6.6977	13.7838	13.7838	13.7838	90.0	90.0	90.0
mp-555556	dynamic	-6.6975	-6.6975	10.0716	10.0723	8.4095	90.0	90.0	90.0
mp-639724	dynamic	-6.6974	-6.6974	10.0276	14.324	14.3011	90.0	90.0	90.0
mp-639724	static	-6.6974	-6.6974	10.0283	14.3237	14.3006	90.0	90.0	90.0
mp-669426	static	-6.6973	-6.6973	8.6399	5.0834	9.9563	90.0	124.2	90.0
mp-600032	dynamic	-6.6973	-6.6973	13.8931	12.8183	18.7661	90.0	90.0	90.0
mp-17909	dynamic	-6.6973	-6.6973	13.8895	13.8895	14.9997	90.0	90.0	120.0
mp-12787	static	-6.6972	-6.6972	14.1003	5.0867	8.9621	90.0	129.1	90.0
mp-17909	static	-6.6972	-6.6972	13.857	13.857	15.0791	90.0	90.0	120.0
mp-558891	dynamic	-6.6971	-6.6971	10.2973	10.2973	10.2973	90.0	90.0	90.0
mp-558891	box	-6.6971	-6.6971	10.3008	10.3008	10.3008	90.0	90.0	90.0
mp-600098	dynamic	-6.6971	-6.6971	9.9923	14.3263	28.6231	90.0	90.0	90.0
mp-600098	static	-6.6971	-6.6971	9.9922	14.3262	28.6229	90.0	90.0	90.0
mp-600016	dynamic	-6.6969	-6.6969	9.9595	9.9595	10.2988	90.0	90.0	90.0
mp-600016	box	-6.6967	-6.6967	9.9298	9.9298	10.3343	90.0	90.0	90.0
mp-600028	box	-6.6967	-6.6967	13.751	13.751	13.751	90.0	90.0	90.0
mp-600072	dynamic	-6.6963	-6.6963	18.7969	18.7969	9.4709	90.0	90.0	90.0
mp-546794	box	-6.6961	-6.6961	4.975	4.975	7.5994	90.0	90.0	90.0
mp-559550	box	-6.6961	-6.6961	12.7075	12.7075	7.2156	90.0	90.0	120.0
mp-554151	box	-6.696	-6.696	8.8772	8.8772	5.0837	90.0	90.0	90.0
mp-600032	box	-6.6959	-6.6959	13.8751	12.8014	18.7338	90.0	90.0	90.0
mp-639741	box	-6.6959	-6.6959	15.1321	15.1321	15.1321	90.0	90.0	90.0
mp-600098	box	-6.6957	-6.6957	10.017	14.2944	28.5551	90.0	90.0	90.0
mp-554573	box	-6.6956	-6.6956	8.4094	8.9696	5.0319	90.0	90.0	90.0
mp-17909	box	-6.6956	-6.6956	13.8265	13.8265	15.0755	90.0	90.0	120.0
mp-6945	box	-6.6955	-6.6955	5.0912	5.0912	6.9902	90.0	90.0	90.0
mp-600014	dynamic	-6.6955	-6.6955	7.677	13.175	13.8979	90.0	90.0	90.0
mp-639724	box	-6.6953	-6.6953	9.9887	14.2908	14.244	90.0	90.0	90.0
mp-639511	box	-6.6953	-6.6953	14.2163	14.2163	10.0891	90.0	90.0	90.0
mp-600022	dynamic	-6.695	-6.695	13.9478	22.7206	7.1038	90.0	90.0	90.0
mp-600015	dynamic	-6.6948	-6.6948	13.8475	13.8475	7.794	90.0	90.0	90.0
mp-733790	dynamic	-6.6945	-6.6945	8.8003	8.8481	16.6513	89.3	89.9	60.4
mp-559360	dynamic	-6.6945	-6.6945	7.4174	19.4817	10.0405	90.0	98.8	90.0
mp-17279	dynamic	-6.6942	-6.6942	19.1693	13.7916	7.864	90.0	102.3	90.0
mp-17279	static	-6.6941	-6.6941	19.1572	13.7946	7.8651	90.0	102.3	90.0
mp-667373	dynamic	-6.6937	-6.6937	8.4808	12.7964	29.4073	90.0	90.0	90.0
mp-557881	dynamic	-6.6935	-6.6935	10.3812	15.4436	9.0465	90.0	105.6	90.0
mp-557264	box	-6.6935	-6.6935	8.9896	8.6159	10.5146	90.0	90.0	90.0
mp-554089	box	-6.6933	-6.6933	5.1402	7.0492	5.112	90.0	90.0	90.0
mp-555211	static	-6.6932	-6.6932	14.3845	14.3845	10.4442	90.0	90.0	90.0
mp-557004	static	-6.6931	-6.6931	9.0226	9.2932	9.3194	111.9	98.1	99.0
mp-32895	dynamic	-6.693	-6.693	24.9338	24.9338	24.9338	90.0	90.0	90.0
mp-556218	static	-6.6929	-6.6929	14.1841	17.6813	5.1783	90.0	90.0	90.0
mp-7029	box	-6.6926	-6.6926	5.0756	5.0756	6.9457	90.0	90.0	90.0
mp-733790	static	-6.6926	-6.6926	8.777	8.8374	16.6988	91.1	90.0	119.8
mp-639478	static	-6.6925	-6.6925	12.1023	12.1023	12.1023	90.0	90.0	90.0
mp-560708	dynamic	-6.6924	-6.6924	12.6741	8.4984	15.3005	90.0	105.1	90.0
mp-1249637	dynamic	-6.6924	-6.6924	23.3094	13.6311	12.7892	90.0	111.8	90.0
mp-1249637	static	-6.6924	-6.6924	23.3091	13.6311	12.7895	90.0	111.8	90.0
mp-32895	static	-6.6918	-6.6918	24.9081	24.9081	24.9081	90.0	90.0	90.0
mp-1249969	dynamic	-6.6917	-6.6917	9.4384	11.448	13.3612	104.2	106.6	93.1
mp-640556	dynamic	-6.6917	-6.6917	18.8694	5.1632	24.0704	90.0	106.2	90.0
mp-18280	static	-6.6916	-6.6916	14.3262	13.8959	7.5363	90.0	102.6	90.0
mp-560064	dynamic	-6.6916	-6.6916	18.1457	18.1393	14.6961	90.0	115.0	90.0
mp-600024	dynamic	-6.6915	-6.6915	8.7039	14.6038	16.277	90.0	90.0	90.0
mp-556591	dynamic	-6.6914	-6.6914	13.7743	18.1183	18.1585	90.0	90.0	90.0
mp-600015	box	-6.6914	-6.6914	13.8636	13.8636	7.7586	90.0	90.0	90.0
mp-600072	box	-6.6914	-6.6914	18.7163	18.7163	9.4624	90.0	90.0	90.0
mp-600067	dynamic	-6.6914	-6.6914	13.9576	13.9576	22.066	90.0	90.0	90.0
mp-558947	static	-6.6914	-6.6914	19.7386	19.7386	7.5077	90.0	90.0	90.0
mp-1250261	dynamic	-6.6913	-6.6913	13.3087	13.3087	7.6656	90.0	90.0	120.0
mp-985570	static	-6.6913	-6.6913	5.2091	8.5629	9.6364	90.0	120.6	90.0
mp-1200292	dynamic	-6.6913	-6.6913	13.5746	20.4682	24.167	90.0	123.2	90.0
mp-1200292	static	-6.6913	-6.6913	13.5747	20.4684	24.1669	90.0	123.2	90.0
mp-1250261	static	-6.6913	-6.6913	13.2952	13.2952	7.6838	90.0	90.0	120.0
mp-600054	dynamic	-6.6912	-6.6912	12.8454	12.8454	26.6415	90.0	90.0	90.0
mp-1249332	dynamic	-6.6912	-6.6912	13.3035	13.3035	15.3529	90.0	90.0	120.0
mp-1249332	static	-6.6912	-6.6912	13.3035	13.3035	15.3531	90.0	90.0	120.0
mp-640556	static	-6.6911	-6.6911	18.8995	5.161	24.0295	90.0	106.1	90.0
mp-1249969	static	-6.691	-6.691	9.4958	11.4517	13.3105	103.9	106.3	93.4
mp-662706	static	-6.6908	-6.6908	30.7291	8.4592	12.7291	90.0	106.5	90.0
mp-639558	static	-6.6906	-6.6906	13.675	21.4	12.9904	90.0	90.0	90.0
mp-555556	box	-6.6905	-6.6905	9.9193	9.9442	8.4812	90.0	90.0	90.0
mp-16964	static	-6.6905	-6.6905	14.0574	17.7887	5.1638	90.0	90.0	90.0
mp-556591	static	-6.6903	-6.6903	13.8369	18.0223	18.2524	90.0	90.0	90.0
mp-555211	box	-6.6902	-6.6902	14.4318	14.4318	10.4366	90.0	90.0	90.0
mp-600071	dynamic	-6.6901	-6.6901	9.5844	19.556	15.0459	90.0	90.0	90.0
mp-600071	static	-6.69	-6.69	9.5513	19.5515	15.0958	90.0	90.0	90.0
mp-554682	dynamic	-6.6899	-6.6899	20.4443	20.4443	13.615	90.0	90.0	90.0
mp-554682	static	-6.6899	-6.6899	20.4443	20.4443	13.6148	90.0	90.0	90.0
mp-600051	dynamic	-6.6896	-6.6896	9.5777	15.0397	19.5668	90.0	90.0	90.0
mp-600003	static	-6.6893	-6.6893	13.2475	13.2475	5.3332	90.0	90.0	90.0
mp-1250639	dynamic	-6.6892	-6.6892	13.9154	13.9179	41.5691	89.9	89.9	60.1
mp-556262	dynamic	-6.6892	-6.6892	7.4731	11.5559	11.77	103.6	94.5	96.7
mp-560064	static	-6.6891	-6.6891	18.1503	18.2465	14.6379	90.0	114.2	90.0
mp-560941	dynamic	-6.6889	-6.6889	20.9908	9.9567	20.0841	90.0	90.0	90.0
mp-554946	dynamic	-6.6889	-6.6889	20.2988	20.5782	13.6477	90.0	90.0	90.0
mp-555235	dynamic	-6.6888	-6.6888	5.1586	8.8795	8.2841	90.0	91.5	90.0
mp-556262	static	-6.6887	-6.6887	7.4788	11.593	11.804	104.1	94.3	96.4
mp-557894	dynamic	-6.6886	-6.6886	7.4738	22.2761	11.7772	90.0	94.5	90.0
mp-558326	dynamic	-6.6885	-6.6885	15.0775	19.2267	14.3981	90.0	90.0	90.0
mp-600014	box	-6.6884	-6.6884	7.6665	13.1747	13.7316	90.0	90.0	90.0
mp-554755	static	-6.6883	-6.6883	13.0271	13.0271	13.2622	90.0	90.0	90.0
mp-600085	static	-6.6881	-6.6881	12.3421	12.3421	29.1318	90.0	90.0	90.0
mp-667383	static	-6.6881	-6.6881	25.3092	8.6274	17.0498	90.0	119.8	90.0
mp-639478	box	-6.688	-6.688	12.1006	12.1006	12.1006	90.0	90.0	90.0
mp-600070	dynamic	-6.688	-6.688	7.1106	15.4555	17.685	90.0	90.0	90.0
mp-1256614	dynamic	-6.6879	-6.6879	18.5041	18.5041	7.7097	90.0	90.0	120.0
mp-600080	static	-6.6879	-6.6879	13.1403	13.1403	26.1035	90.0	90.0	90.0
mp-1256614	static	-6.6876	-6.6876	18.5259	18.5259	7.6888	90.0	90.0	120.0
mp-644923	dynamic	-6.6876	-6.6876	20.4491	20.4491	13.7846	90.0	90.0	90.0
mp-644923	static	-6.6876	-6.6876	20.449	20.449	13.7848	90.0	90.0	90.0
mp-557211	static	-6.6873	-6.6873	13.9132	13.9132	9.1482	90.0	90.0	120.0
mp-556469	dynamic	-6.6873	-6.6873	5.1677	12.8376	15.2681	77.5	89.2	78.5
mp-556469	static	-6.6873	-6.6873	5.1678	12.8386	15.2684	77.4	89.1	78.5
mp-600027	static	-6.6873	-6.6873	13.3384	21.9757	5.3203	90.0	90.0	90.0
mp-6930	box	-6.6873	-6.6873	5.0056	5.0056	5.4777	90.0	90.0	120.0
mp-600057	dynamic	-6.6871	-6.6871	10.538	12.7393	22.422	90.0	90.0	90.0
mp-556961	box	-6.687	-6.687	6.9138	7.1508	7.1597	90.0	90.0	90.0
mp-553945	dynamic	-6.6869	-6.6869	14.1042	5.1563	25.9251	90.0	90.0	90.0
mp-600057	static	-6.6868	-6.6868	10.4754	12.7404	22.4334	90.0	90.0	90.0
mp-558326	static	-6.6868	-6.6868	15.184	19.1043	14.5067	90.0	90.0	90.0
mp-600003	box	-6.6867	-6.6867	13.288	13.288	5.3295	90.0	90.0	90.0
mp-639695	static	-6.6867	-6.6867	14.5681	7.3031	9.2483	90.0	90.0	90.0
mp-7000	box	-6.6866	-6.6866	5.0033	5.0033	5.4766	90.0	90.0	120.0
mp-556654	dynamic	-6.6866	-6.6866	14.0844	5.0974	17.6296	90.0	104.7	90.0
mp-556654	static	-6.6866	-6.6866	14.0838	5.0955	17.6224	90.0	104.7	90.0
mp-555165	dynamic	-6.6865	-6.6865	9.1455	9.1455	16.6697	90.0	90.0	90.0
mp-555165	static	-6.6864	-6.6864	9.1274	9.1274	16.6721	90.0	90.0	90.0
mp-556218	box	-6.6864	-6.6864	14.2728	17.6574	5.1404	90.0	90.0	90.0
mp-600067	static	-6.6863	-6.6863	13.8218	13.8218	22.4393	90.0	90.0	90.0
mp-600059	dynamic	-6.6861	-6.6861	13.3592	13.3592	5.1029	90.0	90.0	90.0
mp-662706	box	-6.686	-6.686	30.7369	8.5017	12.6851	90.0	106.3	90.0
mp-646895	dynamic	-6.6856	-6.6856	5.1691	35.0496	21.5206	90.0	90.2	90.0
mp-556454	dynamic	-6.6853	-6.6853	16.683	20.6287	5.1807	90.0	90.0	90.0
mp-555251	box	-6.6853	-6.6853	10.0204	8.6745	5.1857	90.0	90.0	90.0
mp-667377	static	-6.6853	-6.6853	8.6013	25.201	29.6647	90.0	90.0	90.0
mp-1268079	dynamic	-6.6852	-6.6852	13.4281	22.206	17.1192	90.0	127.2	90.0
mp-18280	box	-6.6851	-6.6851	14.3208	13.8886	7.5955	90.0	102.3	90.0
mp-669426	box	-6.6851	-6.6851	8.6205	4.9918	9.948	90.0	123.8	90.0
mp-600055	static	-6.6851	-6.6851	12.8279	11.8031	22.4646	90.0	90.0	90.0
mp-600022	box	-6.685	-6.685	13.7667	22.5627	7.077	90.0	90.0	90.0
mp-1249090	static	-6.6849	-6.6849	13.4411	13.4411	16.0007	90.0	90.0	120.0
mp-559360	box	-6.6848	-6.6848	7.5469	19.8976	9.902	90.0	98.8	90.0
mp-600084	static	-6.6846	-6.6846	15.0904	28.008	8.4784	90.0	90.0	90.0
mp-557933	static	-6.6845	-6.6845	8.4481	14.7789	20.6705	90.0	90.0	90.0
mp-558947	box	-6.6843	-6.6843	19.7855	19.7855	7.557	90.0	90.0	90.0
mp-560998	static	-6.6843	-6.6843	14.6481	19.2025	7.5525	90.0	90.0	90.0
mp-600083	static	-6.6842	-6.6842	7.6808	18.4825	26.3657	90.0	90.0	90.0
mp-680204	static	-6.684	-6.684	7.4383	9.9337	16.1721	72.2	88.9	86.2
mp-6922	static	-6.6838	-6.6838	5.1291	5.1291	5.6422	90.0	90.0	120.0
mp-985590	box	-6.6837	-6.6837	5.0517	8.8741	8.8206	90.0	90.0	90.0
mp-530546	static	-6.6834	-6.6834	17.3476	17.3476	12.9797	90.0	90.0	120.0
mp-555700	static	-6.6834	-6.6834	9.3238	9.3238	20.6733	90.0	90.0	90.0
mp-733790	box	-6.6834	-6.6834	8.7306	8.8095	16.7064	91.6	90.0	119.7
mp-556591	box	-6.6831	-6.6831	13.8039	17.936	18.2203	90.0	90.0	90.0
mp-600007	box	-6.683	-6.683	9.9125	7.643	9.6712	90.0	90.0	90.0
mp-600052	static	-6.683	-6.683	9.9252	26.067	8.4717	90.0	90.0	90.0
mp-558025	dynamic	-6.683	-6.683	7.5335	14.3323	18.9565	90.0	90.0	90.0
mp-16964	box	-6.6829	-6.6829	14.1628	17.7473	5.1259	90.0	90.0	90.0
mp-1250551	static	-6.6828	-6.6828	13.936	24.4745	18.5054	90.0	90.0	90.0
mp-557004	box	-6.6828	-6.6828	9.0681	9.2841	9.3208	111.6	98.1	99.0
mp-640556	box	-6.6828	-6.6828	18.8796	5.0965	24.2023	90.0	106.1	90.0
mp-1268079	static	-6.6827	-6.6827	13.4192	22.1656	17.2082	90.0	127.0	90.0
mp-600076	static	-6.6825	-6.6825	9.0767	9.0767	28.2074	90.0	90.0	90.0
mp-1250639	static	-6.6823	-6.6823	14.0477	14.048	41.6735	90.0	90.0	60.0
mp-1249332	box	-6.6822	-6.6822	13.2416	13.2416	15.4438	90.0	90.0	120.0
mp-1250261	box	-6.6819	-6.6819	13.2681	13.2681	7.715	90.0	90.0	120.0
mp-600049	static	-6.6816	-6.6816	8.9476	11.9266	17.5905	90.0	90.0	90.0
mp-1257168	static	-6.6816	-6.6816	12.2543	12.2543	30.4959	90.0	90.0	120.0
mp-554258	static	-6.6816	-6.6816	14.2272	14.2272	9.1532	90.0	90.0	90.0
mp-667376	static	-6.6815	-6.6815	8.5865	25.2424	29.5997	90.0	90.0	90.0
mp-10851	box	-6.6814	-6.6814	5.1637	5.1637	5.6271	90.0	90.0	120.0
mp-667368	static	-6.6814	-6.6814	8.6927	19.4248	23.7893	90.0	90.0	90.0
mp-6922	box	-6.6814	-6.6814	5.164	5.164	5.627	90.0	90.0	120.0
mp-1258196	static	-6.6807	-6.6807	11.3893	13.948	13.9584	60.0	90.0	90.0
mp-639695	box	-6.6803	-6.6803	14.5113	7.2681	9.2457	90.0	90.0	90.0
mp-542814	static	-6.6802	-6.6802	5.0179	8.3349	27.0174	90.0	90.0	90.0
mp-1203655	static	-6.6802	-6.6802	15.822	15.822	12.069	90.0	90.0	90.0
mp-557881	box	-6.6799	-6.6799	10.6	15.3754	9.101	90.0	105.6	90.0
mp-555521	static	-6.6797	-6.6797	10.4152	10.4152	34.8383	90.0	90.0	90.0
mp-558326	box	-6.6796	-6.6796	15.2486	19.0864	14.4741	90.0	90.0	90.0
mp-600061	box	-6.6793	-6.6793	20.1587	7.723	9.2322	90.0	90.0	90.0
mp-558351	box	-6.6791	-6.6791	10.6056	15.4222	9.0965	90.0	105.6	90.0
mp-532105	static	-6.679	-6.679	17.4516	17.4516	13.002	90.0	90.0	120.0
mp-560998	box	-6.6787	-6.6787	14.5635	19.1981	7.6619	90.0	90.0	90.0
mp-600052	box	-6.6785	-6.6785	9.8984	26.1615	8.519	90.0	90.0	90.0
mp-560941	box	-6.6784	-6.6784	20.8933	9.9832	20.1383	90.0	90.0	90.0
mp-985570	box	-6.6783	-6.6783	5.2136	8.2924	9.5018	90.0	119.8	90.0
mp-559872	box	-6.6783	-6.6783	7.6625	7.6625	8.8562	90.0	90.0	90.0
mp-600027	box	-6.6782	-6.6782	13.3167	21.9668	5.3363	90.0	90.0	90.0
mp-600054	box	-6.6776	-6.6776	12.8347	12.8347	26.6277	90.0	90.0	90.0
mp-556454	box	-6.6774	-6.6774	16.7227	20.5836	5.1489	90.0	90.0	90.0
mp-639558	box	-6.6771	-6.6771	13.7402	21.5286	12.7838	90.0	90.0	90.0
mp-560336	static	-6.6768	-6.6768	8.59	19.4909	23.7159	90.0	90.0	90.0
mp-1201738	static	-6.6768	-6.6768	7.2852	25.124	7.3627	90.0	119.3	90.0
mp-17279	box	-6.6767	-6.6767	18.9468	13.7537	7.8056	90.0	101.4	90.0
mp-651707	box	-6.6763	-6.6763	5.1015	12.8696	24.2692	100.9	96.0	101.4
mp-554946	box	-6.6763	-6.6763	20.4272	20.5686	13.6954	90.0	90.0	90.0
mp-1250639	box	-6.6762	-6.6762	14.0984	14.0986	41.6322	90.0	90.0	60.0
mp-557211	box	-6.6759	-6.6759	13.896	13.896	9.1353	90.0	90.0	120.0
mp-600063	static	-6.6752	-6.6752	18.4417	20.8389	7.6607	90.0	90.0	90.0
mp-560708	box	-6.6752	-6.6752	12.6617	8.6382	15.384	90.0	105.8	90.0
mp-560203	dynamic	-6.6751	-6.6751	8.6236	10.7855	5.0367	90.0	90.0	90.0
mp-560064	box	-6.675	-6.675	18.0302	18.1238	14.6914	90.0	114.0	90.0
mp-32895	box	-6.6749	-6.6749	24.7187	24.7187	24.7187	90.0	90.0	90.0
mp-639506	static	-6.6748	-6.6748	8.2606	9.3206	17.3976	90.0	90.0	90.0
mp-561181	box	-6.6747	-6.6747	12.7998	21.5416	13.7504	90.0	90.0	90.0
mp-667373	box	-6.6746	-6.6746	8.6456	12.6473	29.613	90.0	90.0	90.0
mp-1195265	box	-6.6744	-6.6744	13.6466	20.1524	20.5409	90.0	90.0	90.0
mp-600080	box	-6.6743	-6.6743	13.1626	13.1626	25.8949	90.0	90.0	90.0
mp-1200292	box	-6.6742	-6.6742	13.7343	20.6602	24.4986	90.0	123.5	90.0
mp-12787	box	-6.6741	-6.6741	13.9462	4.9541	8.9117	90.0	129.5	90.0
mp-553945	box	-6.6736	-6.6736	14.1831	5.2006	26.0013	90.0	90.0	90.0
mp-554258	box	-6.6736	-6.6736	14.2993	14.2993	9.1624	90.0	90.0	90.0
mp-600083	box	-6.6736	-6.6736	7.6817	18.4462	26.3413	90.0	90.0	90.0
mp-600006	static	-6.6735	-6.6735	8.9017	8.9017	14.2535	90.0	90.0	90.0
mp-554755	box	-6.6735	-6.6735	12.8595	12.8595	13.5103	90.0	90.0	90.0
mp-600055	box	-6.6731	-6.6731	12.7546	11.8425	22.4145	90.0	90.0	90.0
mp-555235	box	-6.6731	-6.6731	5.1348	8.791	8.4961	90.0	92.0	90.0
mp-1199998	static	-6.673	-6.673	29.9378	14.2229	12.74	90.0	104.9	90.0
mp-554682	box	-6.673	-6.673	20.5739	20.5739	13.7425	90.0	90.0	90.0
mp-532105	box	-6.6729	-6.6729	17.4623	17.4623	12.9997	90.0	90.0	120.0
mp-559347	static	-6.6729	-6.6729	9.2212	9.2212	8.1896	90.0	90.0	90.0
mp-560155	static	-6.6728	-6.6728	7.5507	9.064	17.6415	90.0	114.9	90.0
mp-558115	static	-6.6728	-6.6728	13.9693	13.9693	42.5169	90.0	90.0	120.0
mp-7648	static	-6.6726	-6.6726	4.9898	9.1145	8.2435	90.0	90.0	90.0
mp-972808	static	-6.6726	-6.6726	5.0003	8.2811	5.1846	90.0	118.7	90.0
mp-600031	static	-6.6723	-6.6723	8.4944	19.1369	13.5978	90.0	90.0	90.0
mp-555891	static	-6.6722	-6.6722	5.0061	8.2932	5.1772	90.0	118.6	90.0
mp-530546	box	-6.6721	-6.6721	17.349	17.349	12.9655	90.0	90.0	120.0
mp-1258196	box	-6.6719	-6.6719	11.4381	14.0697	14.0754	60.0	90.0	90.0
mp-600071	box	-6.6719	-6.6719	9.3965	19.5804	15.1868	90.0	90.0	90.0
mp-600060	box	-6.6716	-6.6716	9.8473	12.4289	23.1984	90.0	90.0	90.0
mp-600045	static	-6.6712	-6.6712	9.3624	19.8487	10.4532	90.0	90.0	90.0
mp-600002	box	-6.671	-6.671	7.2623	7.2623	9.0129	90.0	90.0	90.0
mp-667383	box	-6.671	-6.671	25.523	8.7237	17.0876	90.0	120.1	90.0
mp-557933	box	-6.6702	-6.6702	8.5213	14.8301	20.7649	90.0	90.0	90.0
mp-15078	static	-6.669	-6.669	7.6319	14.4629	19.2231	90.0	90.0	90.0
mp-600024	box	-6.669	-6.669	8.5848	14.2263	16.1571	90.0	90.0	90.0
mp-600091	box	-6.6684	-6.6684	7.647	14.5806	19.3511	90.0	90.0	90.0
mp-680222	dynamic	-6.6682	-6.6682	23.1012	23.1012	10.2818	90.0	90.0	120.0
mp-680222	static	-6.6682	-6.6682	23.1015	23.1015	10.2816	90.0	90.0	120.0
mp-600085	box	-6.6681	-6.6681	12.3354	12.3354	29.0783	90.0	90.0	90.0
mp-556469	box	-6.668	-6.668	5.1133	12.7785	15.1282	102.9	91.2	100.6
mp-1268079	box	-6.6679	-6.6679	13.4196	22.1454	17.1889	90.0	127.0	90.0
mp-600063	box	-6.6678	-6.6678	18.4544	20.904	7.6543	90.0	90.0	90.0
mp-557118	dynamic	-6.6672	-6.6672	7.8489	9.0366	4.8826	90.0	90.0	90.0
mp-600070	box	-6.667	-6.667	7.048	15.3514	17.4848	90.0	90.0	90.0
mp-1249637	box	-6.6668	-6.6668	22.9727	13.7205	12.6857	90.0	110.8	90.0
mp-644923	box	-6.6665	-6.6665	20.5125	20.5125	13.7881	90.0	90.0	90.0
mp-558025	box	-6.6663	-6.6663	7.5904	14.4044	19.0413	90.0	90.0	90.0
mp-600084	box	-6.6663	-6.6663	14.9979	27.9133	8.4587	90.0	90.0	90.0
mp-667371	box	-6.6659	-6.6659	12.5872	29.3933	8.4968	90.0	90.0	90.0
mp-600059	box	-6.6658	-6.6658	13.2797	13.2797	5.0811	90.0	90.0	90.0
mp-600065	static	-6.6654	-6.6654	18.6179	13.9589	9.8813	90.0	90.0	90.0
mp-1250551	box	-6.6653	-6.6653	13.9802	24.5048	18.5374	90.0	90.0	90.0
mp-556654	box	-6.6652	-6.6652	14.1228	5.0597	17.671	90.0	106.4	90.0
mp-555700	box	-6.6651	-6.6651	9.3208	9.3208	21.0028	90.0	90.0	90.0
mp-600051	box	-6.6651	-6.6651	9.3048	15.2653	19.6135	90.0	90.0	90.0
mp-600109	static	-6.6648	-6.6648	10.1976	10.1976	34.932	90.0	90.0	90.0
mp-1249969	box	-6.6648	-6.6648	9.4591	11.3235	13.2341	103.3	107.9	92.3
mp-1256614	box	-6.6639	-6.6639	18.3272	18.3272	7.6594	90.0	90.0	120.0
mp-639480	static	-6.6636	-6.6636	7.3012	7.3012	21.6558	90.0	90.0	90.0
mp-1249090	box	-6.6628	-6.6628	13.306	13.306	15.9684	90.0	90.0	120.0
mp-639705	static	-6.6626	-6.6626	14.1763	14.1763	6.5607	90.0	90.0	90.0
mp-600005	static	-6.6626	-6.6626	10.0926	10.0926	10.0926	90.0	90.0	90.0
mp-557837	static	-6.6624	-6.6624	9.1192	5.011	9.0366	90.0	113.0	90.0
mp-680204	box	-6.6623	-6.6623	7.5021	9.7909	16.3906	72.7	89.5	88.5
mp-600033	static	-6.6621	-6.6621	9.0545	9.0545	9.0545	90.0	90.0	90.0
mp-15078	box	-6.662	-6.662	7.6406	14.4738	19.4293	90.0	90.0	90.0
mp-1188220	box	-6.662	-6.662	9.095	9.095	9.095	90.0	90.0	90.0
mp-1257168	box	-6.6617	-6.6617	12.1692	12.1692	30.1989	90.0	90.0	120.0
mp-600031	box	-6.6615	-6.6615	8.5004	19.0642	13.7154	90.0	90.0	90.0
mp-10948	dynamic	-6.6612	-6.6612	3.7769	4.9805	4.6871	90.0	90.0	90.0
mp-546546	dynamic	-6.6607	-6.6607	8.152	8.152	8.0856	90.0	90.0	120.0
mp-1248957	box	-6.6606	-6.6606	14.2703	18.7648	7.6182	90.0	99.3	90.0
mp-600057	box	-6.6606	-6.6606	10.3127	12.8009	22.2458	90.0	90.0	90.0
mp-556262	box	-6.6605	-6.6605	7.5287	11.5683	11.7548	104.7	94.0	95.9
mp-558374	dynamic	-6.6597	-6.6597	10.7688	10.7688	10.7688	90.0	90.0	90.0
mp-1179447	static	-6.6595	-6.6595	7.2471	7.2471	18.1199	90.0	90.0	90.0
mp-555521	box	-6.6593	-6.6593	10.4768	10.4768	35.2564	90.0	90.0	90.0
mp-667376	box	-6.6593	-6.6593	8.5851	25.2698	29.422	90.0	90.0	90.0
mp-558374	static	-6.6592	-6.6592	10.724	10.724	10.724	90.0	90.0	90.0
mp-1201887	box	-6.6591	-6.6591	14.0481	14.0481	8.7705	90.0	90.0	120.0
mp-600005	box	-6.6591	-6.6591	10.0693	10.0693	10.0693	90.0	90.0	90.0
mp-639463	box	-6.6591	-6.6591	5.3367	7.5616	8.3251	90.0	90.0	90.0
mp-558115	box	-6.6589	-6.6589	14.0556	14.0556	42.4481	90.0	90.0	120.0
mp-559091	box	-6.6587	-6.6587	5.1542	5.1542	8.776	90.0	90.0	120.0
mp-646895	box	-6.6583	-6.6583	5.1583	34.8232	21.6797	90.0	90.9	90.0
mp-562490	box	-6.6575	-6.6575	11.0426	8.5943	5.1753	90.0	112.9	90.0
mp-8059	box	-6.6569	-6.6569	7.2091	7.2091	7.2091	90.0	90.0	90.0
mp-557894	box	-6.6568	-6.6568	7.5854	22.4883	11.729	90.0	94.6	90.0
mp-1179447	box	-6.6567	-6.6567	7.2412	7.2412	18.1985	90.0	90.0	90.0
mp-1201738	box	-6.6567	-6.6567	7.29	25.2584	7.2427	90.0	119.7	90.0
mp-1203655	box	-6.6559	-6.6559	15.5672	15.5672	12.1214	90.0	90.0	90.0
mp-556882	box	-6.6556	-6.6556	9.0038	8.0032	8.9781	90.0	90.2	90.0
mp-557930	dynamic	-6.6553	-6.6553	9.5726	9.5726	7.9106	90.0	90.0	90.0
mp-557930	static	-6.6552	-6.6552	9.5646	9.5646	7.9718	90.0	90.0	90.0
mp-972808	box	-6.6549	-6.6549	4.9961	8.3629	5.0954	90.0	118.3	90.0
mp-667368	box	-6.6547	-6.6547	8.7582	19.521	23.653	90.0	90.0	90.0
mp-11684	box	-6.6546	-6.6546	7.2057	12.6547	7.2164	90.0	119.1	90.0
mp-639748	dynamic	-6.6545	-6.6545	15.1509	8.8952	19.7438	90.0	90.0	90.0
mp-600078	static	-6.6539	-6.6539	7.3129	7.3129	43.2779	90.0	90.0	90.0
mp-557837	box	-6.6534	-6.6534	9.1306	4.9274	8.9769	90.0	114.0	90.0
mp-600065	box	-6.6526	-6.6526	18.5487	13.9934	9.8981	90.0	90.0	90.0
mp-667377	box	-6.6518	-6.6518	8.5379	25.2999	29.5861	90.0	90.0	90.0
mp-600000	box	-6.6512	-6.6512	5.3103	9.7127	9.1707	90.0	90.0	90.0
mp-555165	box	-6.651	-6.651	9.0519	9.0519	16.1673	90.0	90.0	90.0
mp-600001	box	-6.6504	-6.6504	7.0409	7.0409	6.5033	90.0	90.0	90.0
mp-639506	box	-6.6503	-6.6503	8.2922	9.299	17.6803	90.0	90.0	90.0
mp-639705	box	-6.6502	-6.6502	14.068	14.068	6.5193	90.0	90.0	90.0
mp-600038	box	-6.6498	-6.6498	14.0787	7.0405	6.5026	90.0	90.0	90.0
mp-560336	box	-6.6493	-6.6493	8.6659	19.504	23.6841	90.0	90.0	90.0
mp-600033	box	-6.6492	-6.6492	9.1278	9.1278	9.1278	90.0	90.0	90.0
mp-639682	dynamic	-6.6491	-6.6491	7.3734	7.3734	12.5656	90.0	90.0	90.0
mp-600041	box	-6.6486	-6.6486	8.8759	20.3861	10.3471	90.0	90.0	90.0
mp-600067	box	-6.6486	-6.6486	13.6282	13.6282	22.3147	90.0	90.0	90.0
mp-560527	box	-6.6484	-6.6484	9.737	10.6026	9.1593	90.0	90.0	90.0
mp-600049	box	-6.6484	-6.6484	8.8326	11.6751	17.6997	90.0	90.0	90.0
mp-600068	dynamic	-6.6481	-6.6481	10.5587	12.5244	10.443	90.0	90.0	90.0
mp-560973	box	-6.648	-6.648	7.6424	19.3107	14.2493	90.0	90.0	90.0
mp-1204057	box	-6.648	-6.648	14.6004	14.6004	25.6223	90.0	90.0	120.0
mp-542814	box	-6.6475	-6.6475	4.9939	8.4321	26.8714	90.0	90.0	90.0
mp-555740	static	-6.6468	-6.6468	8.788	8.788	8.788	90.0	90.0	90.0
mp-1199998	box	-6.6467	-6.6467	29.5844	14.2162	12.6348	90.0	105.0	90.0
mp-553993	dynamic	-6.6465	-6.6465	10.6132	10.6132	21.0664	90.0	90.0	90.0
mp-555791	dynamic	-6.6465	-6.6465	21.1462	21.1462	21.1462	90.0	90.0	90.0
mp-639733	box	-6.6465	-6.6465	9.07	9.3756	16.361	90.0	90.0	90.0
mp-32667	dynamic	-6.6465	-6.6465	7.2687	3.7959	4.9537	90.0	104.2	90.0
mp-553993	static	-6.6462	-6.6462	10.5203	10.5203	21.2276	90.0	90.0	90.0
mp-558564	static	-6.6453	-6.6453	13.1931	23.4391	5.0845	90.0	103.7	90.0
mp-600076	box	-6.6453	-6.6453	8.7489	8.7489	28.3678	90.0	90.0	90.0
mp-560920	box	-6.6445	-6.6445	19.5564	23.6584	8.7017	90.0	90.0	90.0
mp-600045	box	-6.6425	-6.6425	9.0597	19.676	10.626	90.0	90.0	90.0
mp-600023	static	-6.6414	-6.6414	13.8885	13.8885	13.8885	90.0	90.0	90.0
mp-555791	static	-6.6411	-6.6411	21.073	21.073	21.073	90.0	90.0	90.0
mp-559347	box	-6.6399	-6.6399	9.1369	9.1369	8.2097	90.0	90.0	90.0
mp-559962	static	-6.639	-6.639	19.6383	19.6383	19.6383	90.0	90.0	90.0
mp-600023	box	-6.6379	-6.6379	13.858	13.858	13.858	90.0	90.0	90.0
mp-1205213	static	-6.6368	-6.6368	14.4429	14.8496	19.5202	90.0	90.0	90.0
mp-653763	box	-6.6349	-6.6349	14.1752	23.0402	21.1143	90.0	90.0	90.0
mp-560826	box	-6.6349	-6.6349	14.2848	18.1786	5.3561	90.0	90.0	90.0
mp-615993	box	-6.634	-6.634	26.0621	5.34	12.4057	90.0	108.7	90.0
mp-639512	static	-6.6309	-6.6309	13.7358	13.7358	13.7358	90.0	90.0	90.0
mp-560155	box	-6.6304	-6.6304	7.5817	8.8809	17.5925	90.0	114.0	90.0
mp-7648	box	-6.6297	-6.6297	5.0794	9.2816	8.3841	90.0	90.0	90.0
mp-557024	dynamic	-6.6277	-6.6277	14.946	14.946	14.946	90.0	90.0	90.0
mp-557118	box	-6.6275	-6.6275	8.082	8.7722	4.8672	90.0	90.0	90.0
mp-600111	box	-6.6272	-6.6272	5.3544	35.0061	21.8457	90.0	90.0	90.0
mp-639734	box	-6.6271	-6.6271	18.8388	18.8388	5.3917	90.0	90.0	90.0
mp-600037	box	-6.6268	-6.6268	5.3749	14.2782	26.455	90.0	90.0	90.0
mp-561351	box	-6.6265	-6.6265	5.3561	22.4212	11.5366	90.0	90.0	90.0
mp-554543	static	-6.6265	-6.6265	10.3195	10.3195	8.7513	90.0	90.0	90.0
mp-554267	box	-6.6263	-6.6263	7.9559	7.9559	27.7114	90.0	90.0	90.0
mp-558200	dynamic	-6.6256	-6.6256	7.1576	7.1576	7.0673	90.0	90.0	90.0
mp-600006	box	-6.6254	-6.6254	8.5795	8.5795	14.3674	90.0	90.0	90.0
mp-556812	dynamic	-6.6243	-6.6243	8.0433	8.0433	9.8875	90.0	90.0	120.0
mp-556812	static	-6.6242	-6.6242	8.0361	8.0361	9.902	90.0	90.0	120.0
mp-600109	box	-6.6241	-6.6241	10.1644	10.1644	34.7588	90.0	90.0	90.0
mp-554543	box	-6.6236	-6.6236	10.3189	10.3189	8.7641	90.0	90.0	90.0
mp-560809	box	-6.6233	-6.6233	14.896	21.0467	8.8019	90.0	90.0	90.0
mp-600018	box	-6.6228	-6.6228	8.7655	15.5521	9.8325	90.0	90.0	90.0
mp-639480	box	-6.622	-6.622	7.2995	7.2995	21.2336	90.0	90.0	90.0
mp-683953	dynamic	-6.6208	-6.6208	18.1471	18.1471	18.1471	90.0	90.0	90.0
mp-1256499	static	-6.6208	-6.6208	18.1473	18.1473	18.1473	90.0	90.0	90.0
mp-557873	dynamic	-6.6199	-6.6199	5.0486	7.264	7.3703	114.0	104.3	102.3
mp-557873	static	-6.6191	-6.6191	5.0457	7.31	7.338	113.6	104.4	102.4
mp-6947	dynamic	-6.6191	-6.6191	3.8688	3.8688	2.9598	90.0	90.0	90.0
mp-600004	static	-6.6178	-6.6178	7.6345	16.4595	5.3768	90.0	90.0	90.0
mp-555483	static	-6.6162	-6.6162	4.8601	9.6624	15.2812	90.0	90.0	90.0
mp-556662	dynamic	-6.6143	-6.6143	7.2331	7.5003	6.8916	90.0	101.8	90.0
mp-600004	box	-6.614	-6.614	7.6465	16.5581	5.3689	90.0	90.0	90.0
mp-600053	box	-6.6138	-6.6138	5.3599	22.7965	14.3058	90.0	90.0	90.0
mp-600078	box	-6.6119	-6.6119	7.2696	7.2696	42.7656	90.0	90.0	90.0
mp-558569	dynamic	-6.6117	-6.6117	14.2647	14.2647	20.6064	90.0	90.0	120.0
mp-680222	box	-6.6108	-6.6108	23.1038	23.1038	9.9185	90.0	90.0	120.0
mp-600029	box	-6.6103	-6.6103	5.3603	14.3674	17.565	90.0	90.0	90.0
mp-1179454	static	-6.6101	-6.6101	9.1	9.1	5.3538	90.0	90.0	90.0
mp-558569	static	-6.6092	-6.6092	14.3219	14.3219	20.2131	90.0	90.0	120.0
mp-555891	box	-6.609	-6.609	5.2404	8.625	5.2946	90.0	119.0	90.0
mp-559313	box	-6.6089	-6.6089	9.1787	10.5134	9.2277	90.0	90.0	90.0
mp-546546	box	-6.607	-6.607	8.0533	8.0533	8.0184	90.0	90.0	120.0
mp-557591	dynamic	-6.6043	-6.6043	11.2447	11.2447	11.2447	90.0	90.0	90.0
mp-1179454	box	-6.6027	-6.6027	9.1261	9.1261	5.3811	90.0	90.0	90.0
mp-558374	box	-6.6026	-6.6026	10.6027	10.6027	10.6027	90.0	90.0	90.0
mp-639512	box	-6.6005	-6.6005	13.9801	13.9801	13.9801	90.0	90.0	90.0
mp-8602	box	-6.5959	-6.5959	14.4916	14.4916	11.6625	90.0	90.0	120.0
mp-557930	box	-6.5958	-6.5958	9.337	9.337	8.332	90.0	90.0	90.0
mp-560203	box	-6.5953	-6.5953	8.8534	10.6105	4.9009	90.0	90.0	90.0
mp-554243	box	-6.5933	-6.5933	7.4727	7.4727	7.1846	90.0	90.0	120.0
mp-559928	static	-6.5898	-6.5898	9.4193	9.4193	5.4067	90.0	90.0	120.0
mp-555740	box	-6.5883	-6.5883	8.593	8.593	8.593	90.0	90.0	90.0
mp-555483	box	-6.5883	-6.5883	4.7701	9.3968	15.5225	90.0	90.0	90.0
mp-639682	box	-6.5869	-6.5869	7.3244	7.3244	12.2862	90.0	90.0	90.0
mp-556994	dynamic	-6.5857	-6.5857	5.4084	5.4204	7.2717	69.0	75.2	83.8
mp-556994	static	-6.5857	-6.5857	5.4084	5.42	7.2716	69.0	75.2	83.8
mp-557465	box	-6.5841	-6.5841	4.8329	8.2194	8.6849	90.0	90.0	90.0
mp-600068	box	-6.5836	-6.5836	10.4896	12.114	10.2255	90.0	90.0	90.0
mp-561291	dynamic	-6.5811	-6.5811	6.5176	6.5176	8.6873	90.0	90.0	90.0
mp-639748	box	-6.5776	-6.5776	15.0355	8.7456	19.2423	90.0	90.0	90.0
mp-1205213	box	-6.5766	-6.5766	14.4275	14.7015	19.3469	90.0	90.0	90.0
mp-600050	dynamic	-6.5762	-6.5762	20.8738	7.6761	10.0386	90.0	90.0	90.0
mp-561090	static	-6.5752	-6.5752	20.2837	20.2837	20.2837	90.0	90.0	90.0
mp-559962	box	-6.5728	-6.5728	19.4359	19.4359	19.4359	90.0	90.0	90.0
mp-557134	dynamic	-6.5727	-6.5727	7.1838	8.5983	7.025	90.0	116.1	90.0
mp-557134	static	-6.5727	-6.5727	7.175	8.6	7.0597	90.0	116.3	90.0
mp-553993	box	-6.5669	-6.5669	10.0237	10.0237	21.5088	90.0	90.0	90.0
mp-561090	box	-6.5666	-6.5666	20.3575	20.3575	20.3575	90.0	90.0	90.0
mp-555791	box	-6.5653	-6.5653	20.6942	20.6942	20.6942	90.0	90.0	90.0
mp-558200	box	-6.5606	-6.5606	7.0995	7.0995	6.8311	90.0	90.0	90.0
mp-8352	static	-6.5568	-6.5568	7.5918	7.5918	7.5918	90.0	90.0	90.0
mp-1021503	box	-6.5568	-6.5568	3.7959	3.7959	3.7959	90.0	90.0	90.0
mp-7087	box	-6.5568	-6.5568	5.3689	5.3689	8.7642	90.0	90.0	120.0
mp-600026	box	-6.5564	-6.5564	5.0967	8.3089	14.4339	90.0	90.0	90.0
mp-558564	box	-6.5563	-6.5563	13.0067	22.7289	5.02	90.0	103.5	90.0
mp-558733	dynamic	-6.5522	-6.5522	11.8449	4.9237	4.7945	90.0	93.7	90.0
mp-558733	static	-6.5522	-6.5522	11.8447	4.9238	4.7945	90.0	93.7	90.0
mp-556812	box	-6.5474	-6.5474	8.3634	8.3634	10.227	90.0	90.0	120.0
mp-1204070	box	-6.5458	-6.5458	8.3207	8.3528	10.1703	89.6	89.8	60.4
mp-559928	box	-6.5386	-6.5386	9.2748	9.2748	5.3933	90.0	90.0	120.0
mp-556880	dynamic	-6.5384	-6.5384	5.3581	5.6859	6.5069	107.8	90.2	98.9
mp-558931	dynamic	-6.5363	-6.5363	21.6039	21.6039	21.6039	90.0	90.0	90.0
mp-558931	static	-6.5363	-6.5363	21.6036	21.6036	21.6036	90.0	90.0	90.0
mp-556963	static	-6.5353	-6.5353	12.1389	12.1389	4.4996	90.0	90.0	120.0
mp-558203	static	-6.5331	-6.5331	16.4672	16.4672	10.217	90.0	90.0	90.0
mp-600039	box	-6.5325	-6.5325	16.4093	9.568	8.7944	90.0	90.0	90.0
mp-560131	dynamic	-6.5265	-6.5265	13.2809	13.2809	5.1396	90.0	90.0	90.0
mp-556588	static	-6.5258	-6.5258	4.8497	4.9553	6.1811	89.8	89.7	68.5
mp-555544	static	-6.5257	-6.5257	5.0406	16.2356	21.2161	90.0	90.0	90.0
mp-557024	box	-6.5211	-6.5211	14.5004	14.5004	14.5004	90.0	90.0	90.0
mp-557244	dynamic	-6.5105	-6.5105	4.5797	4.9795	16.3984	90.0	90.0	90.0
mp-555147	box	-6.5094	-6.5094	6.7904	8.3892	5.6476	90.0	101.3	90.0
mp-1244945	static	-6.5088	-6.5088	10.9113	11.7771	11.9133	90.2	91.3	90.0
mp-1244945	dynamic	-6.508	-6.508	11.0343	11.7752	11.7891	90.1	91.1	90.4
mp-556537	dynamic	-6.5078	-6.5078	10.367	10.367	10.367	90.0	90.0	90.0
mp-555497	dynamic	-6.5069	-6.5069	12.1695	12.1695	12.1695	90.0	90.0	90.0
mp-559740	box	-6.505	-6.505	10.1553	10.1553	10.4962	90.0	90.0	120.0
mp-556464	static	-6.5042	-6.5042	8.6569	8.6569	7.0681	90.0	90.0	120.0
mp-683947	dynamic	-6.4977	-6.4977	3.0479	11.4481	11.4843	89.0	82.6	83.1
mp-683947	static	-6.4977	-6.4977	3.0479	11.3555	11.3921	89.0	83.1	82.5
mp-1244965	dynamic	-6.497	-6.497	11.0906	12.6285	12.8745	90.9	93.4	93.4
mp-1244965	static	-6.497	-6.497	11.0944	12.6252	12.8652	90.8	93.2	93.4
mp-557723	static	-6.4953	-6.4953	6.7717	6.7717	13.9097	90.0	90.0	120.0
mp-683970	static	-6.4951	-6.4951	10.0454	21.3732	21.4893	90.0	90.0	90.0
mp-554175	static	-6.4939	-6.4939	14.5064	14.5064	10.7975	90.0	90.0	90.0
mp-1200685	static	-6.4937	-6.4937	10.5247	13.3763	14.8632	90.0	90.0	90.0
mp-558931	box	-6.491	-6.491	21.6967	21.6967	21.6967	90.0	90.0	90.0
mp-10948	box	-6.4904	-6.4904	3.2215	5.2958	4.8987	90.0	90.0	90.0
mp-556553	box	-6.4853	-6.4853	6.9264	8.5849	5.6377	90.0	102.1	90.0
mp-1245026	dynamic	-6.4851	-6.4851	11.8232	11.8307	12.9106	90.8	96.2	96.0
mp-1245026	static	-6.4849	-6.4849	11.8402	11.8441	12.8951	90.8	96.1	95.9
mp-556985	box	-6.4824	-6.4824	5.1055	7.1548	7.2069	113.1	106.5	102.6
mp-557076	static	-6.48	-6.48	7.9847	7.9847	30.8052	90.0	90.0	120.0
mp-556319	box	-6.4759	-6.4759	5.0737	5.4735	6.335	90.7	90.2	92.5
mp-558569	box	-6.4756	-6.4756	13.9803	13.9803	19.6846	90.0	90.0	120.0
mp-560836	dynamic	-6.4687	-6.4687	9.1552	9.1552	9.1552	90.0	90.0	90.0
mp-1204026	dynamic	-6.4667	-6.4667	15.8931	15.8931	15.8931	90.0	90.0	90.0
mp-1204026	static	-6.4654	-6.4654	15.8934	15.8934	15.8934	90.0	90.0	90.0
mp-556662	box	-6.4651	-6.4651	7.0778	7.5536	6.9474	90.0	103.0	90.0
mp-1256499	box	-6.464	-6.464	17.5877	17.5877	17.5877	90.0	90.0	90.0
mp-667448	dynamic	-6.4615	-6.4615	20.0284	20.0284	13.7273	90.0	90.0	90.0
mp-667448	static	-6.4615	-6.4615	20.0286	20.0286	13.7268	90.0	90.0	90.0
mp-556788	dynamic	-6.4598	-6.4598	5.5526	5.7219	5.9378	63.1	75.0	74.6
mp-556788	static	-6.4596	-6.4596	5.6387	5.7173	5.8974	61.0	75.3	74.3
mp-557653	static	-6.4554	-6.4554	5.2788	5.971	6.1942	90.0	102.0	90.0
mp-557591	box	-6.4532	-6.4532	10.8615	10.8615	10.8615	90.0	90.0	90.0
mp-1179529	box	-6.4491	-6.4491	9.873	9.873	9.944	90.0	90.0	90.0
mp-559605	static	-6.4438	-6.4438	14.4993	14.4993	5.2145	90.0	90.0	120.0
mp-667448	box	-6.4373	-6.4373	20.2108	20.2108	13.7345	90.0	90.0	90.0
mp-560954	box	-6.4344	-6.4344	5.8643	5.8643	23.1257	90.0	90.0	90.0
mp-559605	box	-6.431	-6.431	14.6687	14.6687	5.1742	90.0	90.0	120.0
mp-545719	box	-6.4303	-6.4303	5.6953	5.6953	11.5465	90.0	90.0	90.0
mp-556464	box	-6.4287	-6.4287	8.5263	8.5263	7.1909	90.0	90.0	120.0
mp-557873	box	-6.4269	-6.4269	5.0936	6.7377	7.046	118.6	95.5	103.1
mp-559860	box	-6.4245	-6.4245	7.8296	8.6061	11.549	90.0	90.0	90.0
mp-600096	dynamic	-6.4197	-6.4197	19.0384	19.0384	19.0384	90.0	90.0	90.0
mp-559829	dynamic	-6.4195	-6.4195	22.062	22.062	22.062	90.0	90.0	90.0
mp-559829	static	-6.4194	-6.4194	22.0446	22.0446	22.0446	90.0	90.0	90.0
mp-600096	static	-6.4193	-6.4193	18.9277	18.9277	18.9277	90.0	90.0	90.0
mp-555544	box	-6.4192	-6.4192	5.3084	13.5033	22.2273	90.0	90.0	90.0
mp-557076	box	-6.415	-6.415	8.058	8.058	29.9789	90.0	90.0	120.0
mp-561488	static	-6.4148	-6.4148	19.2893	19.2893	6.595	90.0	90.0	120.0
mp-556068	static	-6.4129	-6.4129	19.4209	19.4209	19.4209	90.0	90.0	90.0
mp-604717	box	-6.4125	-6.4125	9.6421	9.6421	9.9508	90.0	90.0	90.0
mp-559389	static	-6.4094	-6.4094	8.7298	8.7298	10.7054	90.0	90.0	120.0
mp-557723	box	-6.3994	-6.3994	6.8905	6.8905	13.887	90.0	90.0	120.0
mp-556994	box	-6.395	-6.395	5.1708	5.2426	7.1613	74.6	75.0	86.9
mp-561301	dynamic	-6.3937	-6.3937	12.5629	12.5629	12.5629	90.0	90.0	90.0
mp-553881	static	-6.3893	-6.3893	4.439	4.2434	8.7918	90.0	116.9	90.0
mp-561301	static	-6.3854	-6.3854	12.6808	12.6808	12.6808	90.0	90.0	90.0
mp-600050	box	-6.3853	-6.3853	20.4754	7.4638	9.8251	90.0	90.0	90.0
mp-12350	static	-6.3833	-6.3833	16.2092	16.2092	16.2092	90.0	90.0	90.0
mp-557134	box	-6.3778	-6.3778	6.8574	8.3357	7.1302	90.0	116.0	90.0
mp-1244968	dynamic	-6.3755	-6.3755	12.0222	12.0798	12.7178	90.3	93.0	94.5

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1194828	static	-6.2976	-6.2976	24.7596	14.1608	12.6242	90.0	109.1	90.0
mp-1194828	box	-6.275	-6.275	24.7032	14.1472	12.5429	90.0	109.2	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
D0_3--BiF3	static	-4.3973	-4.3973	4.578	4.578	4.578	90.0	90.0	90.0
L1_2--AuCu3	static	-4.3146	-4.3146	2.8473	2.8473	2.8473	90.0	90.0	90.0
A15--Cr3Si	static	-4.1431	-4.1431	3.7667	3.7667	3.7667	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-1179195	dynamic	-6.2208	-6.2208	19.9244	9.0591	14.391	90.0	131.0	90.0
mp-1179195	static	-6.2196	-6.2196	19.9699	9.1269	14.4871	90.0	131.3	90.0
mp-1179195	box	-6.1001	-6.1001	19.9336	8.9613	14.2731	90.0	130.5	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-685105	dynamic	-4.4771	-4.4771	4.9466	4.9992	11.6795	87.0	79.4	64.5
mp-685105	static	-4.4762	-4.4762	5.1308	5.2988	11.9789	86.3	79.8	65.9

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-862998	static	-6.1303	-6.1303	13.6828	7.2826	5.1173	90.0	90.0	90.0
mp-862998	box	-6.0074	-6.0074	13.3013	5.9106	5.1967	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-638900	dynamic	-5.3384	-5.3384	8.9281	9.3033	9.4995	98.1	97.2	109.8
mp-638900	static	-5.3383	-5.3383	8.7929	9.4449	9.5373	96.6	110.8	97.4
mp-638900	box	-5.2757	-5.2757	8.9633	9.0468	9.1898	100.3	109.5	96.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1219421	dynamic	-5.7314	-5.7314	5.1981	10.5526	12.719	90.0	90.0	90.0
mp-1219421	static	-5.7314	-5.7314	5.1981	10.5526	13.5518	90.0	90.0	90.0
mp-1219421	box	-5.5686	-5.5686	5.2335	10.9157	11.8927	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-1179651	dynamic	-5.9946	-5.9946	7.0165	7.0173	12.3628	99.1	102.2	107.8
mp-1179651	static	-5.9866	-5.9866	7.0411	7.0437	12.4096	95.9	106.3	108.5

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1179275	static	-6.1698	-6.1698	7.6229	7.6229	30.0185	90.0	90.0	90.0
mp-1179275	box	-6.1556	-6.1556	7.5973	7.5973	29.9567	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
B3--ZnS--cubic-zinc-blende	dynamic	-6.1914	-6.1914	4.1173	4.1173	4.1173	90.0	90.0	90.0
mp-32761	dynamic	-5.9949	-5.9949	4.1858	4.1858	10.4535	90.0	90.0	120.0
mp-32761	box	-5.9909	-5.9909	4.1307	4.1307	10.508	90.0	90.0	120.0
L1_0--AuCu	static	-4.7285	-4.7285	2.782	2.782	2.5066	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-4.7244	-4.7244	3.9722	3.9722	3.9722	90.0	90.0	90.0
B2--CsCl	box	-3.3544	-3.3544	2.5187	2.5187	2.5187	90.0	90.0	90.0
L1_0--AuCu	box	-3.3544	-3.3544	2.5235	2.5235	2.5085	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-1063118	dynamic	-5.7061	-5.7061	7.4317	2.9449	4.1283	90.0	114.8	90.0
mp-1063118	box	-5.4632	-5.4632	7.5382	2.912	4.2905	90.0	119.1	90.0
mp-1208867	static	-4.1775	-4.1775	8.2179	8.2179	8.2179	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.7072	-3.7072	5.0057	5.0057	5.0057	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-32881	box	-5.1513	-5.1513	18.5719	4.126	8.1312	90.0	107.5	90.0
mp-32566	box	-5.1404	-5.1404	17.8732	4.1238	8.2085	90.0	97.8	90.0
D0_3--BiF3	dynamic	-3.1906	-3.1906	5.774	5.774	5.774	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-2.7492	-2.7492	3.6127	3.6127	3.6127	90.0	90.0	90.0
A15--Cr3Si	static	-1.8516	-1.8516	4.3636	4.3636	4.3636	90.0	90.0	90.0
A15--Cr3Si	static	-1.7815	-1.7815	4.6834	4.6834	4.6834	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	-4.6289	-4.6289	5.4321	5.4321	5.4321	90.0	90.0	90.0
mp-165	dynamic	-4.6289	-4.6289	3.8411	3.8411	6.2725	90.0	90.0	120.0
oqmd-5764	box	-4.6288	-4.6288	3.8381	3.8381	6.2823	90.0	90.0	120.0
oqmd-22507	box	-4.6288	-4.6288	3.8436	6.6411	6.2795	90.0	90.0	90.0
mp-165	box	-4.6288	-4.6288	3.8378	3.8378	6.2831	90.0	90.0	120.0
oqmd-717362	dynamic	-4.59	-4.59	14.6217	14.6217	14.6217	90.0	90.0	90.0
oqmd-717362	box	-4.5899	-4.5899	14.6225	14.6225	14.6225	90.0	90.0	90.0
mp-1203790	dynamic	-4.587	-4.587	10.3319	10.3319	16.9078	90.0	90.0	120.0
mp-1203790	box	-4.5869	-4.5869	10.3314	10.3314	16.9101	90.0	90.0	120.0
oqmd-717360	dynamic	-4.5714	-4.5714	10.1516	10.1516	10.1516	90.0	90.0	90.0
oqmd-717360	box	-4.5713	-4.5713	10.1502	10.1502	10.1502	90.0	90.0	90.0
mp-971662	box	-4.5712	-4.5712	10.1497	10.1497	10.1497	90.0	90.0	90.0
mp-1196961	dynamic	-4.5567	-4.5567	10.1201	10.1201	10.3376	90.0	90.0	120.0
mp-1196961	box	-4.5566	-4.5566	10.126	10.126	10.3291	90.0	90.0	120.0
mp-1204627	dynamic	-4.5331	-4.5331	16.719	12.7668	9.9445	90.0	90.0	90.0
mp-1204627	box	-4.5319	-4.5319	16.7285	12.7777	9.9441	90.0	90.0	90.0
mp-999200	dynamic	-4.4989	-4.4989	6.6202	6.6202	3.8862	90.0	90.0	90.0
mp-1079297	dynamic	-4.4975	-4.4975	13.8174	3.8853	6.3244	90.0	96.8	90.0
mp-999200	box	-4.4949	-4.4949	6.667	6.667	3.8452	90.0	90.0	90.0
mp-1079297	box	-4.4945	-4.4945	13.8247	3.8635	6.3559	90.0	96.5	90.0
oqmd-22407	box	-4.4943	-4.4943	6.6705	6.6705	3.8422	90.0	90.0	90.0
oqmd-22408	box	-4.4942	-4.4942	13.8298	3.8641	6.3552	90.0	96.5	90.0
mp-1199894	dynamic	-4.4881	-4.4881	25.3849	15.0787	9.884	90.0	93.9	90.0
mp-1200830	dynamic	-4.4867	-4.4867	12.4271	12.4271	12.4271	90.0	90.0	90.0
mp-1201492	dynamic	-4.4865	-4.4865	17.5459	17.5459	17.5459	90.0	90.0	90.0
mp-1199894	box	-4.485	-4.485	25.3918	15.1324	9.8658	90.0	94.2	90.0
mp-1201492	box	-4.4845	-4.4845	17.5591	17.5591	17.5591	90.0	90.0	90.0
mp-1200830	box	-4.4842	-4.4842	12.4341	12.4341	12.4341	90.0	90.0	90.0
mp-971661	dynamic	-4.4644	-4.4644	10.0827	10.0827	10.0827	90.0	90.0	90.0
mp-971661	box	-4.4629	-4.4629	10.0856	10.0856	10.0856	90.0	90.0	90.0
mp-1202745	dynamic	-4.4572	-4.4572	9.9439	9.9439	16.1018	90.0	90.0	120.0
mp-1202745	box	-4.4559	-4.4559	9.9521	9.9521	16.092	90.0	90.0	120.0
mp-1095269	dynamic	-4.4319	-4.4319	3.9005	10.6492	12.7027	90.0	90.0	90.0
mp-1095269	box	-4.4278	-4.4278	3.8655	10.7686	12.6704	90.0	90.0	90.0
mp-1204046	dynamic	-4.4209	-4.4209	10.0235	10.0235	24.5138	90.0	90.0	90.0
mp-1204046	box	-4.3991	-4.3991	9.9734	9.9734	24.4823	90.0	90.0	90.0
oqmd-3484	dynamic	-4.3836	-4.3836	6.6445	6.6445	6.6445	90.0	90.0	90.0
oqmd-3484	box	-4.3829	-4.3829	6.638	6.638	6.638	90.0	90.0	90.0
mp-168	box	-4.3827	-4.3827	6.6372	6.6372	6.6372	90.0	90.0	90.0
oqmd-1214748	dynamic	-4.3285	-4.3285	4.5339	7.4668	3.9295	90.0	90.0	90.0
oqmd-1214748	box	-4.2953	-4.2953	4.7	7.3485	3.9135	90.0	90.0	90.0
mp-1094057	dynamic	-4.295	-4.295	3.5454	3.5454	13.0104	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-4.2946	-4.2946	3.545	3.545	5.7836	90.0	90.0	120.0
Ah--alpha-Po--sc	dynamic	-4.2935	-4.2935	2.506	2.506	2.506	90.0	90.0	90.0
mp-1120747	dynamic	-4.2843	-4.2843	5.6362	5.6362	3.4739	90.0	90.0	120.0
A5--beta-Sn	dynamic	-4.2821	-4.2821	4.8484	4.8484	2.5117	90.0	90.0	90.0
mp-1072544	dynamic	-4.2817	-4.2817	6.7419	6.7419	6.7419	90.0	90.0	90.0
oqmd-18985	dynamic	-4.2661	-4.2661	9.5888	9.5888	5.4813	90.0	90.0	120.0
oqmd-18985	static	-4.2661	-4.2661	9.5888	9.5888	5.4811	90.0	90.0	120.0
mp-571520	box	-4.2585	-4.2585	9.5347	9.5347	5.5989	90.0	90.0	120.0
oqmd-18985	box	-4.2584	-4.2584	9.5222	9.5222	5.5791	90.0	90.0	120.0
oqmd-717361	dynamic	-4.244	-4.244	7.6133	7.6133	7.6133	90.0	90.0	90.0
mp-1245041	static	-4.2049	-4.2049	12.9649	13.0525	13.1821	76.3	70.5	73.6
mp-1245041	dynamic	-4.2044	-4.2044	12.9999	13.0672	13.183	75.9	70.5	73.7
mp-1245242	dynamic	-4.1884	-4.1884	12.4662	12.5711	12.7517	80.0	81.9	83.1
mp-1244933	dynamic	-4.1824	-4.1824	12.1296	12.5824	12.6226	78.8	76.8	73.2
mp-1245242	static	-4.1823	-4.1823	12.4332	12.6089	12.7499	79.9	81.9	82.9
mp-1244933	static	-4.1766	-4.1766	12.1455	12.538	12.5938	78.9	76.9	73.1
mp-1244971	dynamic	-4.1758	-4.1758	11.7248	12.989	13.4835	98.5	97.1	100.3
mp-1244971	static	-4.174	-4.174	11.7722	12.9233	13.4278	98.4	97.2	100.3
oqmd-1214837	dynamic	-4.1623	-4.1623	10.0169	10.0169	10.0169	90.0	90.0	90.0
oqmd-1214837	static	-4.1608	-4.1608	10.0185	10.0185	10.0185	90.0	90.0	90.0
mp-1244990	dynamic	-4.1603	-4.1603	12.1317	12.1539	12.7139	102.7	101.7	98.5
oqmd-717361	box	-4.1484	-4.1484	7.6262	7.6262	7.6262	90.0	90.0	90.0
mp-1244990	static	-4.1476	-4.1476	12.1426	12.1642	12.6769	102.9	102.6	98.0
mp-1120447	dynamic	-4.1315	-4.1315	5.0458	5.5602	6.7641	71.6	70.3	83.9
mp-16220	dynamic	-4.108	-4.108	14.6893	14.6893	14.6893	90.0	90.0	90.0
mp-1244971	box	-4.1074	-4.1074	11.6468	12.7334	13.357	98.4	97.4	100.0
mp-16220	static	-4.1063	-4.1063	14.7249	14.7249	14.7249	90.0	90.0	90.0
mp-1120447	box	-4.1033	-4.1033	4.9674	5.5375	6.7853	72.0	70.3	84.1
oqmd-78174	dynamic	-4.0957	-4.0957	9.7833	4.8453	4.8453	90.0	90.0	90.0
mp-1268191	box	-4.0924	-4.0924	6.7436	6.7436	2.5047	90.0	90.0	120.0
oqmd-10215	static	-4.0892	-4.0892	14.8046	14.8046	14.8046	90.0	90.0	90.0
mp-1245242	box	-4.085	-4.085	12.401	12.4724	12.5389	79.9	81.7	82.5
mp-1244933	box	-4.0816	-4.0816	12.034	12.313	12.3735	79.2	73.0	77.6
mp-1245041	box	-4.0779	-4.0779	12.7205	12.7516	12.8744	73.3	71.3	76.0
mp-676011	dynamic	-4.0732	-4.0732	4.5477	5.6702	7.3454	70.8	79.0	71.0
mp-644693	dynamic	-4.0248	-4.0248	3.9908	5.5718	8.9219	90.8	96.6	108.8
mp-644693	static	-4.0235	-4.0235	3.9919	5.5562	8.9666	90.9	97.3	108.8
mp-1079649	static	-4.013	-4.013	6.8014	5.6275	5.8605	90.0	90.0	90.0
mp-1244990	box	-3.9846	-3.9846	11.9725	12.1116	12.4242	101.2	104.0	97.7
A2--W--bcc	dynamic	-3.9677	-3.9677	2.937	2.937	2.937	90.0	90.0	90.0
oqmd-18984	static	-3.9423	-3.9423	2.5627	2.5627	2.5133	90.0	90.0	120.0
oqmd-78173	box	-3.9406	-3.9406	4.9249	5.4198	8.7386	90.0	90.0	90.0
oqmd-1215282	box	-3.9391	-3.9391	2.6141	4.3612	2.512	90.0	90.0	90.0
mp-109	box	-3.937	-3.937	4.9114	5.5706	8.3311	90.0	90.0	90.0
A5--beta-Sn	box	-3.9242	-3.9242	4.6328	4.6328	2.7408	90.0	90.0	90.0
oqmd-1215995	dynamic	-3.9108	-3.9108	3.9909	3.9909	7.4613	90.0	90.0	120.0
mp-1079649	box	-3.8892	-3.8892	6.8849	5.3975	5.8635	90.0	90.0	90.0
mp-16220	box	-3.862	-3.862	14.9105	14.9105	14.9105	90.0	90.0	90.0
oqmd-10215	box	-3.8561	-3.8561	14.9002	14.9002	14.9002	90.0	90.0	90.0
mp-1120747	box	-3.7314	-3.7314	5.094	5.094	4.1751	90.0	90.0	120.0
A6--In--bct	box	-3.5485	-3.5485	2.4594	2.4594	4.389	90.0	90.0	90.0
oqmd-1214926	dynamic	-3.538	-3.538	6.673	6.673	6.673	90.0	90.0	90.0
A1--Cu--fcc	box	-3.4597	-3.4597	3.6958	3.6958	3.6958	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-3.4597	-3.4597	2.6133	2.6133	8.535	90.0	90.0	120.0
A3--Mg--hcp	box	-3.4597	-3.4597	2.6132	2.6132	4.2676	90.0	90.0	120.0
A3--Mg--hcp	box	-3.4597	-3.4597	2.6133	2.6133	4.2675	90.0	90.0	120.0
A3--Mg--hcp	box	-3.4577	-3.4577	2.646	2.646	4.1653	90.0	90.0	120.0
A15--beta-W	dynamic	-3.4448	-3.4448	4.5995	4.5995	4.5995	90.0	90.0	90.0
oqmd-1214926	box	-3.423	-3.423	6.7535	6.7535	6.7535	90.0	90.0	90.0
mp-676011	box	-1.8636	-1.8636	4.8575	5.7684	11.6465	88.0	80.6	83.1
A15--beta-W	box	-1.7372	-1.7372	5.0172	5.0172	5.0172	90.0	90.0	90.0
A15--beta-W	box	-1.6937	-1.6937	4.9798	4.9798	4.9798	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:

2447.800	3909.297	3909.297	-0.000	-0.000	0.000
3909.297	2447.800	3909.297	-0.000	-0.000	0.000
3909.297	3909.297	2447.800	-0.000	-0.000	-0.000
0.000	-0.000	0.000	-845.603	0.000	-0.000
0.000	0.000	0.000	-0.000	-845.603	0.000
0.000	0.000	0.000	-0.000	0.000	-845.603

2447.799	3909.297	3909.297	0.000	-0.000	0.000
3909.297	2447.799	3909.297	0.000	0.000	-0.000
3909.297	3909.297	2447.799	0.000	0.000	0.000
-0.000	-0.000	-0.000	-845.603	-0.000	-0.000
-0.000	-0.000	0.000	0.000	-845.603	-0.000
-0.000	0.000	-0.000	0.000	0.000	-845.603

2447.802	3909.297	3909.297	-0.000	0.000	0.000
3909.297	2447.802	3909.297	-0.000	0.000	0.000
3909.297	3909.298	2447.802	-0.000	0.000	-0.000
0.002	0.001	0.001	-845.603	0.000	0.000
0.001	0.002	0.001	-0.000	-845.603	0.000
0.001	0.001	0.002	-0.000	0.000	-845.603

2447.796	3909.296	3909.296	0.000	-0.000	0.000
3909.296	2447.796	3909.296	0.000	-0.000	-0.000
3909.296	3909.296	2447.796	0.000	-0.000	-0.000
-0.002	-0.001	-0.001	-845.603	-0.000	-0.000
-0.001	-0.002	-0.001	0.000	-845.603	-0.000
-0.001	-0.001	-0.002	0.000	-0.000	-845.603

2447.827	3909.303	3909.303	-0.000	-0.000	0.000
3909.303	2447.827	3909.303	-0.000	-0.000	0.000
3909.303	3909.303	2447.827	-0.000	0.000	-0.000
0.017	0.006	0.005	-845.603	0.000	0.000
0.006	0.017	0.005	-0.000	-845.603	-0.000
0.006	0.005	0.017	-0.000	0.000	-845.603

2447.771	3909.291	3909.291	0.000	-0.000	-0.000
3909.291	2447.771	3909.291	0.000	0.000	-0.000
3909.291	3909.291	2447.771	0.000	-0.000	0.000
-0.017	-0.006	-0.005	-845.603	-0.000	-0.000
-0.006	-0.017	-0.005	0.000	-845.603	-0.000
-0.006	-0.005	-0.017	0.000	-0.000	-845.603

3267.070	2604.139	2604.139	0.000	-0.000	0.000
2604.139	3267.070	2604.139	0.000	-0.000	0.000
2604.139	2604.139	3267.070	0.000	-0.000	0.000
-0.000	-0.000	-0.000	121.876	-0.000	0.000
-0.000	-0.000	0.000	-0.000	121.876	-0.000
-0.000	0.000	-0.000	0.000	-0.000	121.876

3267.071	2604.139	2604.139	-0.000	0.000	-0.000
2604.139	3267.071	2604.139	-0.000	0.000	-0.000
2604.139	2604.139	3267.071	-0.000	0.000	-0.000
0.000	0.000	0.000	121.876	0.000	0.000
0.000	0.000	0.000	-0.000	121.876	0.000
0.000	0.000	0.000	-0.000	0.000	121.876

3267.062	2604.139	2604.139	0.000	-0.000	-0.000
2604.139	3267.062	2604.139	0.000	-0.000	0.000
2604.139	2604.139	3267.062	0.000	-0.000	0.000
-0.001	-0.000	0.000	121.876	0.000	0.000
-0.000	-0.001	0.000	0.000	121.876	-0.000
-0.000	0.000	-0.001	0.000	-0.000	121.876

3267.079	2604.139	2604.139	-0.000	0.000	-0.000
2604.139	3267.079	2604.139	-0.000	0.000	-0.000
2604.139	2604.139	3267.079	-0.000	0.000	-0.000
0.001	0.000	-0.000	121.876	0.000	0.000
0.000	0.001	-0.000	-0.000	121.876	-0.000
0.000	-0.000	0.001	-0.000	0.000	121.876

3266.989	2604.143	2604.143	0.000	-0.000	0.000
2604.143	3266.989	2604.143	0.000	-0.000	-0.000
2604.143	2604.143	3266.989	0.000	-0.000	-0.000
-0.007	-0.002	0.001	121.876	-0.000	0.000
-0.002	-0.007	0.001	0.000	121.876	0.000
-0.002	0.001	-0.007	0.000	-0.000	121.876

3267.151	2604.135	2604.135	-0.000	0.000	-0.000
2604.135	3267.151	2604.135	-0.000	0.000	0.000
2604.135	2604.135	3267.151	-0.000	0.000	-0.000
0.007	0.002	-0.001	121.876	0.000	0.000
0.002	0.007	-0.001	0.000	121.876	-0.000
0.002	-0.001	0.007	-0.000	0.000	121.876

2219.600	2188.024	2188.024	-0.000	-0.000	-0.000
2188.024	2219.600	2188.024	-0.000	-0.000	0.000
2188.024	2188.024	2219.600	-0.000	-0.000	-0.000
0.000	0.000	0.000	-1338.436	-0.000	0.000
0.000	0.000	0.000	-0.000	-1338.436	0.000
0.000	0.000	0.000	-0.000	-0.000	-1338.436

2219.600	2188.024	2188.024	0.000	0.000	-0.000
2188.024	2219.600	2188.024	0.000	0.000	0.000
2188.024	2188.024	2219.600	0.000	0.000	0.000
-0.000	-0.000	-0.000	-1338.436	0.000	-0.000
-0.000	-0.000	-0.000	0.000	-1338.436	-0.000
-0.000	-0.000	-0.000	0.000	0.000	-1338.436

2219.600	2188.024	2188.024	-0.000	-0.000	0.000
2188.024	2219.600	2188.024	0.000	-0.000	-0.000
2188.024	2188.024	2219.600	-0.000	-0.000	-0.000
0.001	0.001	0.001	-1338.436	-0.000	0.000
0.001	0.001	0.001	-0.000	-1338.436	0.000
0.001	0.001	0.001	-0.000	-0.000	-1338.436

2219.601	2188.024	2188.024	-0.000	0.000	-0.000
2188.024	2219.601	2188.024	-0.000	0.000	-0.000
2188.024	2188.024	2219.601	-0.000	0.000	0.000
-0.001	-0.001	-0.001	-1338.436	0.000	0.000
-0.001	-0.001	-0.001	0.000	-1338.436	-0.000
-0.001	-0.001	-0.001	0.000	0.000	-1338.436

2219.599	2188.027	2188.027	-0.000	-0.000	0.000
2188.027	2219.599	2188.027	-0.000	-0.000	0.000
2188.027	2188.027	2219.599	-0.000	-0.000	0.000
0.008	0.009	0.007	-1338.436	-0.000	0.000
0.009	0.008	0.007	-0.000	-1338.436	0.000
0.009	0.007	0.008	0.000	-0.000	-1338.436

2219.602	2188.021	2188.021	-0.000	0.000	-0.000
2188.021	2219.602	2188.021	0.000	0.000	0.000
2188.021	2188.021	2219.602	0.000	0.000	-0.000
-0.008	-0.009	-0.007	-1338.436	0.000	0.000
-0.009	-0.008	-0.007	0.000	-1338.436	-0.000
-0.009	-0.007	-0.008	-0.000	0.000	-1338.436

17579352960.566	18294030917.942	12163075176.767	48232080.058	-105276683.403	120433387.284
3952.933	2330.069	3985.682	0.000	-0.000	0.000
3985.682	3985.682	2290.683	0.000	0.000	-0.000
0.000	-0.000	-0.000	-811.907	0.000	0.000
0.000	-0.000	-0.000	0.000	-811.907	0.000
16843806796.265	17648792555.661	11624339824.398	-16049425.484	31701325.550	-1154658432.180

-19192380097.605	-15804538531.503	-12877816749.059	44275707.456	-58472556.957	23449435.706
-17389285007.855	-18308910052.518	-12119199475.279	24011120.843	32993326.785	-126218910.984
3985.682	3985.682	2290.681	-0.000	-0.000	-0.000
-0.000	-0.000	0.000	-811.907	-0.000	-0.000
-0.000	0.000	0.000	-0.000	-811.907	-0.000
-16719557917.034	-17479448596.738	-11760395545.741	-24087429.085	-69042381.866	-1071843771.211

1786646544.120	1871009225.435	1208544896.607	-520909.870	-5851533.000	-8261793.385
3952.934	2330.072	3985.683	0.000	-0.000	0.000
3985.682	3985.682	2290.686	0.000	0.000	0.000
0.001	0.001	0.000	-811.907	-0.000	0.000
0.001	0.001	0.000	0.000	-811.907	0.000
1676367043.103	1797329472.385	1206678070.360	-1717850.097	1158361.444	-131654429.204

-1902853306.407	-1572459251.410	-1291770121.217	-20224.995	2085823.454	-1948324.321
-1772371442.783	-1856857840.002	-1210325131.802	-176108.254	-6728637.697	-6233067.757
3985.681	3985.681	2290.678	-0.000	-0.000	-0.000
-0.001	-0.001	-0.000	-811.907	0.000	-0.000
-0.001	-0.001	-0.000	-0.000	-811.907	-0.000
-1689656917.358	-1776339635.904	-1185666623.868	-770884.317	-1320148.196	-118002990.924

179298898.093	187385607.371	119298017.599	-566255.173	53129.466	-66621.558
190670760.656	157281877.193	129964064.165	243450.844	-45042.332	597727.419
3985.690	3985.690	2290.724	0.000	0.000	0.000
0.017	0.001	0.001	-811.907	0.000	0.000
0.001	0.017	0.001	0.000	-811.907	0.000
164411857.387	176264197.892	121705255.795	-480206.716	-122513.759	-10596382.289

-190398046.107	-154317872.609	-128598485.141	407482.714	30472.162	-1592743.753
-178299383.209	-186271443.900	-118424724.907	-722219.060	-186562.914	295449.105
3985.673	3985.673	2290.640	-0.000	0.000	-0.000
-0.017	-0.001	-0.001	-811.907	0.000	-0.000
-0.001	-0.017	-0.001	-0.000	-811.907	-0.000
-165753430.086	-179043363.107	-121160745.423	136582.585	-308847.725	-11603132.535

2327.170	3958.300	3985.496	0.000	0.000	0.000
3958.300	2327.170	3985.496	0.000	0.000	0.000
3985.495	3985.496	2286.711	0.000	0.000	0.000
-0.000	0.000	-0.000	-854.706	0.000	0.000
-0.000	0.000	-0.000	0.000	-854.706	0.000
17120668731.717	18663866395.609	8963060845.484	-78913193.007	-6694607.721	-1254101847.882

-20461433816.886	-17110578141.243	-9355941152.410	-32984648.933	-69098904.105	30918151.685
3958.300	2327.170	3985.496	-0.000	-0.000	0.000
3985.496	3985.496	2286.710	0.000	-0.000	-0.000
-0.000	-0.000	0.000	-854.706	-0.000	-0.000
0.000	-0.000	0.000	0.000	-854.706	-0.000
0.000	0.000	-0.000	-0.000	-0.000	-815.565

1845007699.374	1881815601.175	1147959902.724	2212846.731	-2517707.196	28084861.705
2002452737.628	1663179454.522	939545911.391	-245372.434	1780662.434	16822206.204
3985.496	3985.496	2286.715	0.000	0.000	0.000
0.001	0.001	0.000	-854.706	0.000	0.000
0.001	0.001	0.000	0.000	-854.706	0.000
1720863846.610	1845849705.811	934264176.615	-8567464.532	2329381.101	-147130835.639

-2054802835.324	-1715992012.980	-933056480.945	-1861204.280	2114487.342	13283554.460
-1837097693.764	-1810966029.453	-1135828039.229	-11776198.162	-836968.499	-21490056.917
3985.495	3985.495	2286.706	0.000	-0.000	-0.000
-0.001	-0.001	-0.000	-854.706	-0.000	-0.000
-0.001	-0.001	-0.000	-0.000	-854.706	-0.000
-1741764314.699	-1849353363.235	-868755196.729	-3454236.319	-1972160.668	-112254818.368

176261869.242	179885271.445	110196095.927	-129468.113	-1151594.677	3793645.622
201971236.036	171257632.506	90851993.288	-547807.257	-59611.959	-1064059.671
3985.504	3985.504	2286.753	-0.000	0.000	0.000
0.026	-0.007	0.000	-854.706	0.000	0.000
-0.007	0.026	0.000	0.000	-854.706	0.000
172394619.246	190045109.546	91065906.615	483966.629	212418.576	-17270579.454

-204499573.840	-170554401.766	-95830076.142	-613846.404	499799.477	-215481.673
-179721932.819	-182726906.585	-113066703.056	551660.500	387194.952	-3172497.147
3985.487	3985.487	2286.668	-0.000	-0.000	-0.000
-0.026	0.007	-0.000	-854.706	-0.000	-0.000
0.007	-0.026	-0.000	-0.000	-854.706	-0.000
-175309311.155	-190529527.242	-89774573.124	931132.622	-280747.414	-10240547.610

529.845	400.741	400.741	-0.000	-0.000	-0.000
400.741	529.845	400.741	-0.000	-0.000	-0.000
400.741	400.741	529.845	-0.000	-0.000	-0.000
0.000	0.000	0.000	159.259	-0.000	-0.000
0.000	0.000	0.000	-0.000	159.259	-0.000
0.000	0.000	0.000	-0.000	-0.000	159.259

529.845	400.741	400.741	0.000	0.000	0.000
400.741	529.846	400.741	0.000	0.000	0.000
400.741	400.741	529.845	0.000	0.000	0.000
-0.000	-0.000	-0.000	159.259	0.000	0.000
-0.000	-0.000	-0.000	0.000	159.259	-0.000
-0.000	-0.000	-0.000	0.000	0.000	159.259

Phonon and Quasi-Harmonic Approximation Predictions

Phonon band structures and crystal properties estimated from quasi-harmonic approximation (QHA) calculations are displayed for select crystals. The calculations were performed using phonopy and LAMMPS. For the phonon calculations, 3x3 supercells of the potential-specific relaxed crystals were used. The QHA calculations were based on 11 strain states ranging from -0.05 to 0.05.

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

Notes and Disclaimers:

The thermodynamic properties estimated from QHA are based on the assumption that only volumetric changes affect the phonon behaviors as the temperature changes. This tends to give good predictions at lower temperatures but ignores anharmonic effects such as phonon coupling and vacancy formation that can be important at higher temperatures.
Note that direct molecular dynamics (MD) simulations using the same potentials will disagree with the thermodynamics properties listed here for the lowest temperatures. The MD results are purely classical in nature and therefore lack a zero-point energy, whereas the phonon calculations inherently provide a zero-point energy.
The structures explored here are taken from the dynamically relaxed structures above. Despite the rigorous relaxation method used, some of these structures prove to be unstable once internal deformations are added. The phonon results may reflect this and give bad band gap predictions for these unstable crystals.
All QHA calculations performed here use the same set of strains which might not be ideal for all crystals. Be sure to check the bulk modulus and Helmholtz vs. volume plots to verify if the QHA strained states are reasonable for each crystal of interest.
QHA results may not be available for all crystal structures that have phonon results. Missing QHA results indicates an issue either with the strained states or with the QHA calculation itself.
NIST disclaimer

Version Information:

2023-03-14. Phonon and QHA plots added

Band Structures, Density of States, and QHA Verification Plots

Composition:

Prototype:

a₀:

plot:

Thermodynamic Predictions

Composition:

Plot:

Download data

Click on plot to load interactive version

2007--Munetoh-S--Si-O--LAMMPS--ipr1/phonon.O.G.png

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) 2	-103023.52
(311) 2	-78175.15
(111) 2	-40848.15
(100)	-20244.48
(310)	-2102.87
(110)	-324.90
(111) 1	2131.80

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 [-1 1 -1]	282.96
τ_ideal a/2 [-1 1 -1]	20.15

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)
relaxed interstitial	-1264.505	-629.340	-632.403	-636.749	-108.831	-71.450	-94.617
hexagonal interstitial	0.408	7.694	7.694	7.694	9.252	9.252	9.252
100 dumbbell	1.455	16.632	16.632	23.358	-0.000	-0.000	-0.000

Dislocation Monopole Structures

Plots of the atomic structure of dislocation cores are shown here. The dislocations were constructed using dislocation monopole configurations in which a straight dislocation is created in the center of the system using anisotropic elasticity and the elastic constants computed above. A cylindrical region centered around the dislocation is allowed to relax while the remaining atoms are held fixed. The relaxation consists of 1 million NVT steps at 10 K followed by an energy/force minimization. The final plots show the atomic configuration near the center of the monopole system, and display differential displacement arrows and Nye tensor color maps that are both taken with respect to the Burgers vector direction.

These plots show a wide range of final structures, some corresponding to expected dislocation structures and others not. While the characterizations are dislocation-type dependent, some general classification guidelines are listed here.

Planar dislocations exist on a single slip plane, which results in a grouping of large differential displacement arrows between two atomic rows. All edge dislocations and some screw dislocations may be planar dislocations.
Non-planar dislocations are screw dislocations that are positioned at the intersection of more than one slip plane. This results in the differential displacement arrows circling the position of the dislocation core. These core structures often have rotational symmetry due to the intersecting planes.
The plotted atomic positions are also useful for characterizing the final configuration. For screw dislocations, the atomic projections should match projections in the bulk crystal if the crystal has not transformed. For edge dislocations, the projections should be the bulk projections with the extra half-plane of atoms directly above the dislocation core.
Images in which the atomic positions look correct but no large differential displacement arrows are observed are likely the result of the dislocation gliding out of view during relaxation.
Phase transformations are identified by large differential displacement arrows spread out in both plot directions, often across the whole image. Additionally, the atomic position projections will likely not correspond to what is expected.
Twins typically appear as a long line of large differential displacement arrows along a single plane. Note that twins can nucleate phase transformations so the distinction between the two is not always clear.

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

Links are provided above the images allowing for users to download the final defect configuration and a corresponding defect-free configuration if they wish to further analyze the structures or use them for subsequent simulations.

Notes and Disclaimers:

While the general dislocation monopole method is universal to all dislocations, these calculations rely on dislocation-type specific atomic configuration sizes and differential displacement/Nye tensor settings. For the system size, the specific super cell multipliers vary based on the crystal and crystal vector orientations, but the sizes are always selected to minimize the length along the dislocation line and attempt to make the two other box dimensions similar. For the structure analysis tools, both are sensitive to the cutoff distance used to identify neighbors, and both have some method-specific parameters. Where known, the settings used here correspond to the most common ones used in literature.
For bcc dislocations, the differential displacement vectors shown here are "wrapped" in that if their magnitudes exceed b/2 then a value of b is added/subtracted to wrap the vector back around. This convention reveals the dislocation's structure and location without showing the slip history.
NIST disclaimer

Version Information:

2025-08-07. Plots first added.

Composition:

Type:

Nye tensor + differential displacement plot

Reference system: base.dump
Dislocation system: disl.dump

MD Solid Property Predictions

Plots of lattice and elastic constants are shown as a function of temperature. The 0K points were taken from the Crystal Structure Predictions and the Elastic Constants Predictions sections above for the unique crystal structures relaxed with the "dynamic" method. Starting from the 0 K relaxed crystal unit cells, supercell systems are created by replicating all three dimensions by the same multiplier to achieve at least 4000 atoms. The systems are then relaxed at 50 K and zero pressure using 1 million NPT steps. Lattice constants are estimated by averaging the measured box dimensions. Temperatures are iteratively increased by 50 K, with each subsequent relaxation calculation starting from the final atomic configuration at the previous temperature and relaxing for another 1 million steps.

The elastic constants are calculated using the deformation–fluctuation hybrid method. Starting from the final atomic configurations of the dynamic relaxations, the system is allowed to evolve at constant volume with a Langevin thermostat. The Born matrix is computed during this run by evaluating how the atomic forces would vary due to applied linear strain fields. The elastic constants can then be estimated using the averaged Born matrix values and the averaged stresses on the system.

The calculation methods used are available as the iprPy relax_dynamic and elastic_constants_dynamic calculation methods.

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:

The maximum temperature shown for a crystal either corresponds to the maximum value that has been computed so far, or the maximum value that the structure is believed to have remained untransformed. The unstable/transformation temperature identification is mostly automated and can miss transitions not associated with large discontinuities in property values with changing temperature.
For succinctness, the elastic constants displayed here are averaged according to the 0 K structure's crystal symmetry family. If the structures deviate from the expected symmetry at higher temperatures, the values may not be valid. Raw results are available for verification if requested.
NIST disclaimer

Version Information:

2025-08-07. Plots added.

Composition:

Prototype:

a₀:

Download data

Click on plot to load interactive version

2007--Munetoh-S--Si-O--LAMMPS--ipr1/mdsolid.O.A1--Cu--fcc.ee0307c6.a

Click on plot to load interactive version

2007--Munetoh-S--Si-O--LAMMPS--ipr1//mdsolid.O.A1--Cu--fcc.ee0307c6.Cij

MD Thermodynamic Predictions

Plots of internal energy, Gibbs free energy, entropy, heat capacity and volume are shown here as a function of temperature for various crystal structures and liquid phases. The included crystal structures correspond to those in the Solid Structures vs. Temperature section, and the liquid phases to those in the Liquid Properties section. Internal energy and volume are taken from the associated structure relaxations mentioned in those previous sections. Constant pressure heat capacity is estimated using 3-point numerical derivatives of enthalpy versus temperature. Note that since all simulations done here are at 0 pressure, internal energy and enthalpy are equivalent.

The Gibbs energies of the phases are estimated using thermodynamic integration between the interatomic potential in question and a simpler model with known Gibbs free energy values. For solids, the reference model is an Einstein solid, while for liquids it is the Uhlenbeck-Ford potential. Besides a short run at the start of the solid calculations to estimate Einstein model spring constants, the two calculations proceed similarly. Starting with the final relaxation configurations, the systems are stabilized for 25,000 steps. Then, over the next 50,000 steps the potential is swapped out for the reference potential. The system is then stabilized for another 25,000 steps with the reference model before a reverse swap of 50,000 steps is performed. The simulation ends with one final 25,000 step stabilization period. From the simulation, the irreversible work of transformation is estimated and used to compute the absolute Gibbs free energy of the target phase and potential relative to the reference potential. Entropy is estimated as the difference in enthalpy and Gibbs free energy and divided by temperature.

The calculation methods used are available as the iprPy relax_dynamic, relax_liquid_redo, free_energy, and free_energy_liquid calculation methods.

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:

Good free energy estimates require that the initial and final phases before and after the thermodynamic integration remain the same. This is not an issue with the liquid calculations as the Uhlenbeck-Ford model always predicts a liquid, but may be an issue for the solid phase estimates. This is likely to be an issue for non-compact phases which the Einstein model is poor at representing.
NIST disclaimer

Version Information:

2025-08-07. Plots added.

Composition:

Property:

Download data

Click on plot to load interactive version

2007--Munetoh-S--Si-O--LAMMPS--ipr1/mdthermo.O.U

529.844	400.740	400.740	-0.000	-0.000	-0.000
400.740	529.844	400.740	-0.000	-0.000	-0.000
400.740	400.740	529.844	-0.000	-0.000	-0.000
0.000	-0.001	-0.000	159.259	-0.000	-0.000
-0.001	0.000	-0.000	-0.000	159.259	-0.000
-0.001	-0.000	0.000	-0.000	-0.000	159.259

529.847	400.742	400.742	0.000	0.000	0.000
400.742	529.847	400.742	0.000	0.000	0.000
400.742	400.742	529.847	0.000	0.000	0.000
-0.000	0.001	0.000	159.259	0.000	0.000
0.001	-0.000	0.000	0.000	159.259	0.000
0.001	0.000	-0.000	0.000	0.000	159.259

3085348844.010	3839967014.460	3373912247.091	4024102.519	32767365.291	40022897.204
4340074154.058	2808768697.980	3585043521.971	-22945726.615	-6733663.814	18400832.435
2472.394	2472.394	379.320	0.000	-0.000	-0.000
-0.000	-0.000	-0.000	39.434	-0.000	-0.000
-0.000	-0.000	-0.000	-0.000	39.434	-0.000
-0.000	-0.000	-0.000	0.000	0.000	16.411

-4250413249.732	-2906715898.222	-3433722318.664	67226846.641	13001986.785	15397472.007
-3085127240.738	-4082361660.269	-3405887317.078	41709881.562	364839.272	-65483682.635
2472.394	2472.394	379.320	-0.000	-0.000	0.000
0.000	0.000	-0.000	39.434	-0.000	0.000
0.000	0.000	0.000	-0.000	39.434	0.000
0.000	0.000	0.000	-0.000	0.000	16.411

282894411.071	393309211.765	358088857.158	-2805143.890	-1114252.643	3254982.150
413465408.064	264997466.102	342054256.683	-720201.080	-367705.303	2243377.409
2472.393	2472.393	379.323	-0.000	-0.000	-0.000
-0.000	-0.000	-0.000	39.434	0.000	-0.000
-0.000	-0.000	-0.000	-0.000	39.434	-0.000
-0.001	0.001	-0.000	0.000	0.000	16.411

-416754092.227	-274499057.713	-353092493.392	2023841.987	-1718024.119	-2922862.236
-268709221.396	-403584410.523	-350565847.212	-337429.677	5157355.580	-6566596.523
2472.394	2472.394	379.317	0.000	-0.000	0.000
0.000	0.000	0.000	39.434	0.000	0.000
0.000	0.000	0.000	-0.000	39.434	0.000
0.001	-0.001	0.000	-0.000	0.000	16.411

31102693.458	37899278.430	32989603.436	-175936.921	959982.348	301732.584
40681686.771	31835034.282	34281069.726	163719.696	123957.848	150503.798
2472.389	2472.389	379.352	-0.000	-0.000	-0.000
30209229.859	40959779.072	35647207.632	604884.686	-187691.291	-112472.178
40903872.082	28708444.009	34020413.691	1417168.100	789913.856	259318.699
-0.001	0.001	-0.001	0.000	0.000	16.411

-39551907.973	-31279966.775	-34683582.552	230421.358	146963.288	162426.306
-31195474.051	-37784911.996	-34535401.064	473180.913	633607.335	-486635.295
2472.398	2472.398	379.288	-0.000	0.000	0.000
-32384130.295	-39103261.210	-35195480.277	1459739.488	2607566.015	-1213724.837
-40784158.207	-31208730.709	-35772796.596	-3322406.003	2023512.135	557290.827
0.001	-0.001	0.001	-0.000	-0.000	16.411

0.000	0.000	5.918	-0.000
0.000	0.000	5.918	-0.000
0.000	0.000	5.916	-0.000
0.000	-0.000	5.918	-0.000
-0.000	0.000	5.918	-0.000
0.000	0.000	5.918	-0.000

-0.000	-0.000	-5.918	-0.000	-0.000
-0.000	-0.000	-5.918	-0.000	-0.000
-0.000	-0.000	-5.916	-0.000	-0.000
-0.000	0.000	-5.918	-0.000	0.000
0.000	-0.000	-5.918	-0.000	-0.000
-0.000	-0.000	-5.918	-0.000	-0.000

0.000	0.000	0.592	-0.000
0.000	0.000	0.592	-0.000
0.000	0.000	0.945	-0.000
0.000	-0.000	0.592	-0.000
-0.000	0.000	0.592	-0.000
0.000	0.000	0.592	-0.000

-0.000	-0.000	-0.592	-0.000	-0.000
-0.000	-0.000	-0.592	-0.000	-0.000
-0.000	-0.000	-0.578	-0.000	-0.000
-0.000	0.000	-0.592	-0.000	-0.000
0.000	-0.000	-0.592	-0.000	-0.000
-0.000	-0.000	-0.592	-0.000	-0.000

0.000	0.000	0.059	-0.000	0.000
0.000	0.000	0.059	-0.000	0.000
0.000	0.000	0.059	-0.000	0.000
0.000	-0.000	-0.000	-0.000	-0.000
-0.000	0.000	-0.000	0.000	0.000
0.000	0.000	0.059	-0.000	0.000

-0.000	-0.000	-0.059	-0.000	-0.000
-0.000	-0.000	-0.059	-0.000	-0.000
-0.000	-0.000	-0.059	-0.000	-0.000
-0.000	0.000	0.000	-0.000	-0.000
0.000	-0.000	0.000	-0.000	-0.000
-0.000	-0.000	-0.059	-0.000	-0.000

0.000	3.863	-0.000	-0.000	0.000
0.000	3.863	-0.000	-0.000	0.000
0.000	3.862	-0.000	-0.000	0.000
0.000	3.863	-0.000	-0.000	-0.000
-0.000	3.863	-0.000	-0.000	0.000
0.000	3.863	-0.000	-0.000	0.000

-0.000	-0.000	-3.863	-0.000
-0.000	-0.000	-3.863	-0.000
-0.000	-0.000	533.796	-0.000
-0.000	0.000	-3.863	0.000
-0.000	-0.000	-3.863	-0.000
-0.000	-0.000	-3.863	-0.000

0.000	0.386	-0.000	-0.000	0.000
0.000	0.386	-0.000	-0.000	0.000
0.000	0.372	0.000	-0.000	0.000
0.000	0.386	-0.000	0.000	-0.000
-0.000	0.386	-0.000	0.000	0.000
0.000	0.386	-0.000	-0.000	0.000

-0.000	-0.000	-0.386	0.000	-0.000
-0.000	-0.000	-0.386	0.000	-0.000
-0.000	-0.000	533.800	0.000	-0.000
-0.000	0.000	-0.386	-0.000	-0.000
-0.000	-0.000	-0.386	0.000	-0.000
-0.000	-0.000	-0.386	0.000	-0.000

0.000	0.039	-0.000	-0.000
0.000	0.039	-0.000	-0.000
0.000	0.039	-0.000	0.000
-0.000	0.039	-0.000	0.000
0.000	0.039	-0.000	0.000
0.000	0.039	-0.000	-0.000

-0.000	-0.000	-0.039	0.000	-0.000
-0.000	-0.000	-0.039	0.000	-0.000
-0.000	-0.000	-0.039	0.000	-0.000
-0.000	0.000	-0.039	-0.000	-0.000
0.000	-0.000	-0.039	0.000	-0.000
-0.000	-0.000	-0.039	0.000	-0.000

700.805	16.621	0.000	-0.000	-0.000
60.130	657.296	0.000	0.000	0.000
0.000	-0.000	0.000	0.000	0.000
0.000	-0.000	0.000	0.000	0.000
0.000	-0.000	0.000	0.000	-0.000
-0.000	-0.000	-0.000	0.000	342.092

614.270	14.569	-0.000	-0.000	-0.000	-0.000
52.705	576.133	0.000	-0.000	0.000	-0.000
0.000	0.000	0.000	-0.000	0.000	-0.000
0.000	-0.000	0.000	-0.000	0.000	-0.000
0.000	-0.000	0.000	-0.000	0.000	-0.000
0.000	-0.000	0.000	-0.000	-0.000	299.850

614.270	14.568	-0.000	-0.000	0.000	0.000
14.568	614.270	0.000	0.000	-0.000	0.000
-0.000	-0.000	-0.000	0.000	-0.000	0.000
-0.000	0.000	-0.000	0.000	-0.000	0.000
-0.000	0.000	-0.000	0.000	-0.000	0.000
-0.000	0.000	-0.000	0.000	-0.000	299.851

657.295	60.130	-0.000	-0.000	-0.000	0.000
60.130	657.295	-0.000	-0.000	-0.000	0.000
-0.000	0.000	-0.000	-0.000	-0.000	-0.000
-0.000	0.000	-0.000	-0.000	-0.000	-0.000
-0.000	0.000	-0.000	-0.000	-0.000	0.000
0.000	-0.000	-0.000	0.000	-0.000	298.583

657.298	60.130	0.000	0.000
60.131	657.297	0.000	0.000
0.000	-0.000	0.000	0.000
0.000	-0.000	0.000	0.000
-0.000	-0.000	0.000	0.000
-0.000	0.000	-0.000	298.583

576.135	52.705	-0.000	-0.000
52.706	576.134	-0.000	-0.000
0.000	0.000	-0.000	-0.000
0.000	-0.000	-0.000	-0.000
0.000	-0.000	-0.000	-0.000
-0.000	0.000	0.000	261.714

700.802	16.620	-0.000	0.000	-0.000	-0.000
60.145	657.278	-0.000	0.000	-0.000	-0.000
-0.000	0.000	-0.000	-0.000	-0.000	-0.000
-0.000	0.000	-0.000	-0.000	-0.000	0.000
-0.000	0.000	-0.000	-0.000	-0.000	0.000
0.000	-0.000	-0.000	0.000	-0.000	298.583

614.267	14.568	-0.000	-0.000	-0.000	0.000
52.719	576.117	-0.000	-0.000	-0.000	0.000
-0.000	-0.000	-0.000	0.000	-0.000	0.000
-0.000	0.000	-0.000	0.000	-0.000	0.000
-0.000	0.000	-0.000	0.000	-0.000	0.000
0.000	-0.000	-0.000	-0.000	-0.000	261.714

-471.598	2109.684	2109.684	0.000	0.000	0.000
2109.684	-471.598	2109.684	0.000	-0.000	-0.000
2109.684	2109.684	-471.598	-0.000	-0.000	0.000
-0.000	0.000	0.000	20.132	0.000	-0.000
-0.000	0.000	0.000	-0.000	20.132	0.000
-0.000	0.000	0.000	0.000	0.000	20.132

-471.599	2109.684	2109.684	-0.000	0.000	-0.000
2109.684	-471.599	2109.684	0.000	-0.000	0.000
2109.684	2109.684	-471.599	0.000	0.000	0.000
0.000	-0.000	-0.000	20.132	-0.000	-0.000
0.000	-0.000	-0.000	-0.000	20.132	-0.000
0.000	-0.000	-0.000	-0.000	-0.000	20.132