× Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.

× Updated! Potentials that share interactions are now listed as related models.

2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu

Citation: D. Farkas, and A. Caro (2018), "Model interatomic potentials and lattice strain in a high-entropy alloy", Journal of Materials Research, 33(19), 3218-3225. DOI: 10.1557/jmr.2018.245.

Abstract: A set of embedded atom method model interatomic potentials is presented to represent a high-entropy alloy with five components. The set is developed to resemble but not model precisely face-centered cubic (fcc) near-equiatomic mixtures of Fe–Ni–Cr–Co–Cu. The individual components have atomic sizes deviating up to 3%. With the heats of mixing of all binary equiatomic random fcc mixtures being less than 0.7 kJ/mol and the corresponding value for the quinary being −0.0002 kJ/mol, the potentials predict the random equiatomic fcc quinary mixture to be stable with respect to phase separation or ordering and with respect to bcc and hcp random mixtures. The details of lattice distortion, strain, and stress states in this phase are reported. The standard deviation in the individual nearest neighbor bond lengths was found to be in the range of 2%. Most importantly, individual atoms in the alloy were found to be under atomic strains up to 0.5%, corresponding to individual atomic stresses up to several GPa.

LAMMPS pair_style eam/alloy (2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1)

See Computed Properties
Notes: This file was provided by Diana Farkas (Virginia Tech) on 19 March 2019 and posted with her permission. Update 2019-05-20: Superseded by new version.
File(s): superseded

LAMMPS pair_style eam/alloy (2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr2)

See Computed Properties
Notes: This file was provided by Diana Farkas (Virginia Tech) on 20 May 2019. Professor Farkas notes "The update is to make the potentials go to zero smoothly for distances of 5.8 Å. The original version went up to 6 Å and the last 0.2 Å were not smooth. This does not affect any of the common calculations but may make a difference in some cases like Peierls stresses of dislocations."
File(s):

FeNiCrCoCu-heafixed.setfl

Implementation Information

This page displays computed properties for the 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 implementation of the 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu potential. Computed values for other implementations can be seen by clicking on the links below:

Diatom Energy vs. Interatomic Spacing

Plots of the potential energy vs interatomic spacing, r, are shown below for all diatom sets associated with the interatomic potential. This calculation provides insights into the functional form of the potential's two-body interactions. A system consisting of only two atoms is created, and the potential energy is evaluated for the atoms separated by 0.02 Å <= r <= 6.0> Å in intervals of 0.02 Å. Two plots are shown: one for the "standard" interaction distance range, and one for small values of r. The small r plot is useful for determining whether the potential is suitable for radiation studies.

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

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

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
As this calculation only involves two atoms, it neglects any multi-body interactions that may be important in molecules, liquids and crystals.
NIST disclaimer

Version Information:

2019-11-14. Maximum value range on the shortrange plots are now limited to "expected" levels as details are otherwise lost.
2019-08-07. Plots added.

Download data

Click on plot to load interactive version

2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1/diatom_short

Cohesive Energy vs. Interatomic Spacing

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Select a composition:

Download data

Click on plot to load interactive version

2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1/EvsR.Co

Crystal Structure Predictions

Computed lattice constants and cohesive/potential energies are displayed for a variety of crystal structures. The values displayed here are obtained using the following process.

Initial crystal structure guesses are taken from:
1. The iprPy E_vs_r_scan calculation results (shown above) by identifying all energy minima along the measured curves for a given crystal prototype + composition.
2. Structures in the Materials Project and OQMD DFT databases.
All initial guesses are relaxed using three independent methods using a 10x10x10 supercell:
1. "box": The system's lattice constants are adjusted to zero pressure without internal relaxations using the iprPy relax_box calculation with a strainrange of 1e-6.
2. "static": The system's lattice and atomic positions are statically relaxed using the iprPy relax_static calculation with a minimization force tolerance of 1e-10 eV/Angstrom.
3. "dynamic": The system's lattice and atomic positions are dynamically relaxed for 10000 timesteps of 0.01 ps using the iprPy relax_dynamic calculation with an nph integration plus Langevin thermostat. The final configuration is then used as input in running an iprPy relax_static calculation with a minimization force tolerance of 1e-10 eV/Angstrom.
The relaxed structures obtained from #2 are then evaluated using the spglib package to identify an ideal crystal unit cell based on the results.
The space group information of the ideal unit cells is compared to the space group information of the corresponding reference structures to identify which structures transformed upon relaxation. The structures that did not transform to a different structure are listed in the table(s) below. The "method" field indicates the most rigorous relaxation method where the structure did not transform. The space group information is also used to match the DFT reference structures to the used prototype, where possible.
The cohesive energy, E_coh, is calculated from the measured potential energy per atom, E_pot$, by subtracting the isolated energy averaged across all atoms in the unit cell. The isolated atom energies of each species model is obtained either by evaluating a single atom atomic configuration, or by identifying the first energy plateau from the diatom scan calculations for r > 2 Å.

The calculation methods used are implemented into iprPy as the following calculation styles

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
The presence of any structures in this list does not guarantee that those structures are stable. Also, the lowest energy structure may not be included in this list.
Multiple values for the same crystal structure but different lattice constants are possible. This is because multiple energy minima are possible for a given structure and interatomic potential. Having multiple energy minima for a structure does not necessarily make the potential "bad" as unwanted configurations may be unstable or correspond to conditions that may not be relevant to the problem of interest (eg. very high strains).
NIST disclaimer

Version Information:

2022-05-27. The "box" method results have all been redone with an updated methodology more suited for non-orthogonal systems.
2020-12-18. Cohesive energies have been corrected by making them relative to the energies of the isolated atoms. The previous cohesive energy values are now listed as the potential energies.
2019-06-07. Structures with positive or near zero cohesive energies removed from the display tables. All values still present in the raw data files.
2019-04-26. Calculations now computed for each implementation. Results for hcp, double hcp, α-As and L1₀ prototypes regenerated from different unit cell representations.
2018-06-14. Methodology completely changed affecting how the information is displayed. Calculations involving MEAM potentials corrected.
2016-09-28. Values for simple compounds added. All identified energy minima for each structure are listed. The existing elemental data was regenerated. Most values are consistent with before, but some differences have been noted. Specifically, variations are seen with some values for potentials where the elastic constants don't vary smoothly near the equilibrium state. Additionally, the inclusion of some high-energy structures has changed based on new criteria for identifying when structures have relaxed to another structure.
2016-04-07. Values for elemental crystal structures added. Only values for the global energy minimum of each unique structure given.

Select a composition:

Download raw data (including filtered results)

Reference structure matches:
A1--Cu--fcc = mp-102, oqmd-592136, oqmd-594128, oqmd-1214517
A15--beta-W = oqmd-1214962, oqmd-1280314
A2--W--bcc = oqmd-1215140, oqmd-1215853
A3'--alpha-La--double-hcp = mp-1183710, oqmd-1215408
A3--Mg--hcp = mp-54, oqmd-592630, oqmd-637416, oqmd-1215318
A4--C--dc = oqmd-1215497
A5--beta-Sn = oqmd-1215586
A6--In--bct = oqmd-1215675

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A3--Mg--hcp	static	-4.4114	-4.4114	2.5118	2.5118	4.1319	90.0	90.0	120.0
A3--Mg--hcp	static	-4.4103	-4.4103	2.5127	2.5127	4.1224	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-4.41	-4.41	3.55	3.55	3.55	90.0	90.0	90.0
A3--Mg--hcp	static	-4.4097	-4.4097	2.52	2.52	4.1169	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-4.4095	-4.4095	2.5058	2.5058	8.2855	90.0	90.0	120.0
A3'--alpha-La--double-hcp	static	-4.4094	-4.4094	2.5192	2.5192	8.2363	90.0	90.0	120.0
A6--In--bct	box	-4.4091	-4.4091	2.5358	2.5358	3.4567	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-4.4086	-4.4086	2.5015	2.5015	4.1901	90.0	90.0	120.0
oqmd-1215229	box	-4.4085	-4.4085	2.4962	4.3413	4.1905	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-4.4078	-4.4078	2.5058	2.5058	8.2859	90.0	90.0	120.0
mp-1271679	box	-4.3943	-4.3943	2.502	2.502	4.205	90.0	90.0	120.0
A1--Cu--fcc	static	-4.3795	-4.3795	3.4641	3.4641	3.4641	90.0	90.0	90.0
A3--Mg--hcp	static	-4.3429	-4.3429	2.4509	2.4509	3.9599	90.0	90.0	120.0
A2--W--bcc	box	-4.3305	-4.3305	2.915	2.915	2.915	90.0	90.0	90.0
oqmd-1214873	dynamic	-4.3086	-4.3086	6.2094	6.2094	6.2094	90.0	90.0	90.0
oqmd-1214873	box	-4.3065	-4.3065	6.2136	6.2136	6.2136	90.0	90.0	90.0
oqmd-594127	box	-4.282	-4.282	8.0943	8.0943	9.6627	90.0	90.0	120.0
oqmd-1214873	static	-4.2775	-4.2775	6.0887	6.0887	6.0887	90.0	90.0	90.0
oqmd-1214784	box	-4.266	-4.266	8.863	8.863	8.863	90.0	90.0	90.0
A15--beta-W	static	-4.2103	-4.2103	4.5758	4.5758	4.5758	90.0	90.0	90.0
oqmd-631034	box	-4.1799	-4.1799	8.6275	8.6275	4.6298	90.0	90.0	90.0
mp-1193227	box	-4.1782	-4.1782	8.6312	8.6312	4.63	90.0	90.0	90.0
A15--beta-W	static	-4.1629	-4.1629	4.4567	4.4567	4.4567	90.0	90.0	90.0
oqmd-1215051	static	-4.1416	-4.1416	3.8972	8.6234	2.6833	90.0	90.0	90.0
mp-1193227	static	-4.128	-4.128	8.3748	8.3748	4.5586	90.0	90.0	90.0
oqmd-631034	static	-4.1174	-4.1174	8.3665	8.3665	4.5207	90.0	90.0	90.0
oqmd-1214695	static	-4.0875	-4.0875	2.3826	2.3826	8.3971	90.0	90.0	90.0
oqmd-1214695	box	-4.0872	-4.0872	2.382	2.382	8.4007	90.0	90.0	90.0
mp-1072089	static	-4.0793	-4.0793	6.7548	6.7548	6.7548	90.0	90.0	90.0
oqmd-1215051	box	-4.0622	-4.0622	3.3337	8.6177	3.3474	90.0	90.0	90.0
A5--beta-Sn	static	-3.9555	-3.9555	4.4894	4.4894	2.3862	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.6458	-3.6458	2.3299	2.3299	2.3299	90.0	90.0	90.0
A4--C--dc	static	-2.3701	-2.3701	5.6627	5.6627	5.6627	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-0.433	-0.433	3.8688	3.8688	3.8688	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-0.0028	-0.0028	7.9124	7.9124	7.9124	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-0.0028	-0.0028	5.5949	5.5949	18.2729	90.0	90.0	120.0
A3--Mg--hcp	box	-0.0028	-0.0028	5.5949	5.5949	9.1365	90.0	90.0	120.0
A15--beta-W	static	-0.0022	-0.0022	9.8016	9.8016	9.8016	90.0	90.0	90.0
A2--W--bcc	dynamic	-0.0019	-0.0019	6.4604	6.4604	6.4604	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.0014	-0.0014	5.5949	5.5949	5.5949	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.0014	-0.0014	10.8345	10.8345	5.5949	90.0	90.0	90.0
A5--beta-Sn	static	-0.0009	-0.0009	10.8068	10.8068	5.8053	90.0	90.0	90.0
A4--C--dc	dynamic	-0.0009	-0.0009	12.9209	12.9209	12.9209	90.0	90.0	90.0
A5--beta-Sn	static	-0.0007	-0.0007	10.8771	10.8771	6.0	90.0	90.0	90.0
A15--beta-W	dynamic	-0.0004	-0.0004	11.1898	11.1898	11.1898	90.0	90.0	90.0
A6--In--bct	static	-0.0	-0.0	5.8053	5.8053	8.76	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.0591	0.0591	7.3078	7.3078	7.3078	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0591	0.0591	5.1674	5.1674	8.4383	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	0.0591	0.0591	5.1674	5.1674	16.8767	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.6196	-3.6196	5.506	5.506	5.506	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.6192	-3.6192	5.506	5.506	5.506	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.6187	-3.6187	5.5083	5.5083	5.5083	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.034	-0.034	10.3048	10.3048	10.3048	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0009	-0.0009	13.8558	13.8558	13.8558	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.0	-0.0	13.4109	13.4109	13.4109	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	15.6671	15.6671	15.6671	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-1226444	dynamic	-4.199	-4.199	12.3143	12.3772	4.5916	90.0	90.0	90.0
mp-1226444	box	-4.1899	-4.1899	12.3617	12.4651	4.5758	90.0	90.0	90.0
mp-1226444	static	-4.1831	-4.1831	12.2224	12.3689	4.5241	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.0332	-4.0332	5.7687	5.7687	5.7687	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.7751	-0.7751	11.411	11.411	11.411	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0008	-0.0008	13.0352	13.0352	13.0352	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.2499	-4.2499	5.7303	5.7303	5.7303	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.1739	-0.1739	11.7863	11.7863	11.7863	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0172	-0.0172	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.0	-0.0	13.4009	13.4009	13.4009	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.806	14.806	14.806	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.258	-4.258	5.7499	5.7499	5.7499	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.002	-0.002	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	15.2877	15.2877	15.2877	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.3968	13.3968	13.3968	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.4058	-3.4058	5.4677	5.4677	5.4677	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.3585	-0.3585	11.509	11.509	11.509	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0019	-0.0019	12.9848	12.9848	12.9848	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.0667	-4.0667	5.7522	5.7522	5.7522	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.227	-0.227	10.0741	10.0741	10.0741	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.0483	-0.0483	11.8758	11.8758	11.8758	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.012	-0.012	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.0	-0.0	13.4008	13.4008	13.4008	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.9627	14.9627	14.9627	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.0822	-4.0822	5.7696	5.7696	5.7696	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.2508	-0.2508	11.5261	11.5261	11.5261	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0007	-0.0007	13.034	13.034	13.034	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.523	-3.523	5.6156	5.6156	5.6156	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.2889	-0.2889	11.7612	11.7612	11.7612	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.022	-0.022	13.8558	13.8558	13.8558	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	15.0126	15.0126	15.0126	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.0116	0.0116	12.9007	12.9007	12.9007	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.2923	-4.2923	5.7168	5.7168	5.7168	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.2131	-0.2131	11.7553	11.7553	11.7553	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0177	-0.0177	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.0	-0.0	13.4009	13.4009	13.4009	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.8194	14.8194	14.8194	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.4064	13.4064	13.4064	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.66	-3.66	5.506	5.506	5.506	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.659	-3.659	5.5545	5.5545	5.5545	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.6546	-3.6546	5.506	5.506	5.506	90.0	90.0	90.0
oqmd-1232456	box	-2.9516	-2.9516	4.9544	4.9544	3.9809	90.0	90.0	90.0
oqmd-1232456	static	-2.8928	-2.8928	4.8268	4.8268	3.7982	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.0084	-0.0084	10.8484	10.8484	10.8484	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0017	-0.0017	13.8558	13.8558	13.8558	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	15.6127	15.6127	15.6127	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-426534	box	-3.7639	-3.7639	6.1045	6.1045	12.0505	90.0	90.0	120.0
oqmd-426534	static	-3.709	-3.709	5.9132	5.9132	11.7907	90.0	90.0	120.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-4.3572	-4.3572	3.5463	3.5463	3.5463	90.0	90.0	90.0
mp-1087479	dynamic	-4.3522	-4.3522	4.998	4.998	4.1662	90.0	90.0	120.0
mp-1087479	box	-4.3522	-4.3522	4.9983	4.9983	4.1663	90.0	90.0	120.0
mp-1226209	dynamic	-4.3502	-4.3502	2.4958	2.4958	8.3555	90.0	90.0	120.0
mp-1226209	static	-4.3491	-4.3491	2.5097	2.5097	8.2429	90.0	90.0	120.0
D0_3--BiF3	static	-4.2686	-4.2686	5.8045	5.8045	5.8045	90.0	90.0	90.0
A15--Cr3Si	box	-4.1482	-4.1482	4.6138	4.6138	4.6138	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0004	-0.0004	11.1898	11.1898	11.1898	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0003	-0.0003	7.997	7.997	7.997	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0002	-0.0002	13.059	13.059	13.059	90.0	90.0	90.0
A15--Cr3Si	static	0.0025	0.0025	9.798	9.798	9.798	90.0	90.0	90.0
A15--Cr3Si	static	0.0032	0.0032	9.6667	9.6667	9.6667	90.0	90.0	90.0
A15--Cr3Si	static	0.0082	0.0082	9.0292	9.0292	9.0292	90.0	90.0	90.0
L1_2--AuCu3	static	0.0535	0.0535	7.2175	7.2175	7.2175	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-1183752	dynamic	-4.1874	-4.1874	3.5738	3.5738	7.1127	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.1857	-4.1857	3.5718	3.5718	3.5718	90.0	90.0	90.0
D0_3--BiF3	static	-4.0912	-4.0912	5.805	5.805	5.805	90.0	90.0	90.0
A15--Cr3Si	static	-3.9966	-3.9966	4.627	4.627	4.627	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.729	-0.729	7.1863	7.1863	7.1863	90.0	90.0	90.0
D0_3--BiF3	box	-0.3367	-0.3367	11.6511	11.6511	11.6511	90.0	90.0	90.0
A15--Cr3Si	static	-0.0545	-0.0545	8.6902	8.6902	8.6902	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0034	-0.0034	7.9412	7.9412	7.9412	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0023	-0.0023	12.968	12.968	12.968	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0004	-0.0004	11.1898	11.1898	11.1898	90.0	90.0	90.0
A15--Cr3Si	static	0.0027	0.0027	9.9617	9.9617	9.9617	90.0	90.0	90.0
A15--Cr3Si	static	0.0112	0.0112	10.6179	10.6179	10.6179	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-1225083	dynamic	-4.4047	-4.4047	2.5233	2.5233	7.0531	90.0	90.0	90.0
mp-1225083	box	-4.4027	-4.4027	2.522	2.522	7.0606	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.3977	-4.3977	3.5553	3.5553	3.5553	90.0	90.0	90.0
D0_3--BiF3	static	-4.3013	-4.3013	5.7954	5.7954	5.7954	90.0	90.0	90.0
A15--Cr3Si	static	-4.1967	-4.1967	4.6026	4.6026	4.6026	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.333	-0.333	9.0121	9.0121	9.0121	90.0	90.0	90.0
L1_2--AuCu3	static	-0.2485	-0.2485	7.1134	7.1134	7.1134	90.0	90.0	90.0
A15--Cr3Si	box	-0.2252	-0.2252	9.4518	9.4518	9.4518	90.0	90.0	90.0
D0_3--BiF3	box	-0.1916	-0.1916	11.7291	11.7291	11.7291	90.0	90.0	90.0
L1_2--AuCu3	box	-0.1583	-0.1583	7.5021	7.5021	7.5021	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0216	-0.0216	8.4849	8.4849	8.4849	90.0	90.0	90.0
A15--Cr3Si	static	-0.0172	-0.0172	10.7331	10.7331	10.7331	90.0	90.0	90.0
D0_3--BiF3	static	-0.0145	-0.0145	13.8558	13.8558	13.8558	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0004	-0.0004	11.1898	11.1898	11.1898	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	14.8733	14.8733	14.8733	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	10.0927	10.0927	10.0927	90.0	90.0	90.0
D0_3--BiF3	box	0.0	0.0	13.4064	13.4064	13.4064	90.0	90.0	90.0
L1_2--AuCu3	box	0.0	0.0	8.2097	8.2097	8.2097	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-641526	box	-4.3039	-4.3039	5.7256	5.7256	5.7552	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-1084832	static	-4.302	-4.302	5.7236	5.7236	5.7236	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-4.4193	-4.4193	3.5418	3.5418	3.5418	90.0	90.0	90.0
oqmd-297717	dynamic	-4.4178	-4.4178	3.5435	3.5435	7.0822	90.0	90.0	90.0
oqmd-320326	static	-4.4146	-4.4146	5.0138	5.0138	4.1311	90.0	90.0	120.0
mp-1226559	dynamic	-4.4115	-4.4115	2.4958	2.4958	8.3516	90.0	90.0	120.0
mp-1183837	dynamic	-4.411	-4.411	4.9929	4.9929	4.1703	90.0	90.0	120.0
oqmd-320326	box	-4.4109	-4.4109	4.9934	4.9934	4.1703	90.0	90.0	120.0
mp-1226559	box	-4.4107	-4.4107	2.4956	2.4956	8.3477	90.0	90.0	120.0
mp-1226559	static	-4.4095	-4.4095	2.5067	2.5067	8.1786	90.0	90.0	120.0
D0_3--BiF3	static	-4.3152	-4.3152	5.8014	5.8014	5.8014	90.0	90.0	90.0
A15--Cr3Si	static	-4.2196	-4.2196	4.5922	4.5922	4.5922	90.0	90.0	90.0
A15--Cr3Si	static	-0.0642	-0.0642	8.9154	8.9154	8.9154	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0004	-0.0004	11.1898	11.1898	11.1898	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0002	-0.0002	8.0034	8.0034	8.0034	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0001	-0.0001	13.0695	13.0695	13.0695	90.0	90.0	90.0
A15--Cr3Si	static	0.0042	0.0042	10.7331	10.7331	10.7331	90.0	90.0	90.0
A15--Cr3Si	box	0.013	0.013	10.3611	10.3611	10.3611	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-1181589	dynamic	-4.3947	-4.3947	5.0724	5.0724	7.052	90.0	90.0	90.0
mp-1181589	box	-4.3941	-4.3941	5.0738	5.0738	7.0526	90.0	90.0	90.0
mp-601848	box	-4.3049	-4.3049	5.7288	5.7288	5.7282	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-1227307	dynamic	-4.2064	-4.2064	8.728	8.728	4.6036	90.0	90.0	90.0
mp-1227307	box	-4.2006	-4.2006	8.7578	8.7578	4.5919	90.0	90.0	90.0
mp-1227307	static	-4.1766	-4.1766	8.5946	8.5946	4.516	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-601842	static	-4.305	-4.305	5.7111	5.7111	5.7111	90.0	90.0	90.0
mp-601842	box	-4.3048	-4.3048	5.7118	5.7118	5.7118	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-1096987	box	-3.5951	-3.5951	5.2785	5.2785	4.8255	90.0	90.0	90.0
mp-1096987	static	-3.5923	-3.5923	5.2308	5.2308	4.8485	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_0--AuCu	dynamic	-4.3035	-4.3035	2.5522	2.5522	3.3699	90.0	90.0	90.0
B2--CsCl	static	-4.2118	-4.2118	2.875	2.875	2.875	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.5908	-3.5908	4.6725	4.6725	4.6725	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.4186	-2.4186	5.506	5.506	5.506	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-2.4158	-2.4158	5.5086	5.5086	5.5086	90.0	90.0	90.0
B2--CsCl	dynamic	-0.2001	-0.2001	5.245	5.245	5.245	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.1852	-0.1852	5.1816	5.1816	5.7192	90.0	90.0	90.0
L1_0--AuCu	static	-0.0014	-0.0014	6.2206	6.2206	8.1611	90.0	90.0	90.0
B2--CsCl	static	-0.0014	-0.0014	6.9279	6.9279	6.9279	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.0011	-0.0011	11.9995	11.9995	11.9995	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0007	-0.0007	13.8558	13.8558	13.8558	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.0	-0.0	5.6759	5.6759	11.3989	90.0	90.0	90.0
L1_0--AuCu	box	-0.0	-0.0	5.8025	5.8025	8.2157	90.0	90.0	90.0
B2--CsCl	box	-0.0	-0.0	6.7041	6.7041	6.7041	90.0	90.0	90.0
B2--CsCl	box	-0.0	-0.0	6.6978	6.6978	6.6978	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-0.0	-0.0	13.3956	13.3956	13.3956	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.0	0.0	13.9674	13.9674	13.9674	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	0.0	9.3992	9.3992	9.3992	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.0	0.0	16.1332	16.1332	16.1332	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	0.0	7.8876	7.8876	12.269	90.0	90.0	90.0
L1_0--AuCu	static	0.0	0.0	5.81	5.81	8.1896	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-1077706	static	-4.0348	-4.0348	6.6644	6.6644	6.6644	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.5699	-3.5699	5.506	5.506	5.506	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.5658	-3.5658	5.5336	5.5336	5.5336	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0613	-0.0613	10.7525	10.7525	10.7525	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0009	-0.0009	13.8558	13.8558	13.8558	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	15.667	15.667	15.667	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.0	0.0	13.3999	13.3999	13.3999	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.984	-3.984	5.6975	5.6975	5.6975	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-1.5386	-1.5386	10.1517	10.1517	10.1517	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0	-0.0	13.1801	13.1801	13.1801	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.2116	-4.2116	5.6709	5.6709	5.6709	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.2113	-0.2113	9.8717	9.8717	9.8717	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.1156	-0.1156	12.1961	12.1961	12.1961	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0002	-0.0002	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	15.4128	15.4128	15.4128	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.2173	-4.2173	5.6622	5.6622	5.6622	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0022	-0.0022	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	15.2491	15.2491	15.2491	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0409	0.0409	10.971	10.971	10.971	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-4.2521	-4.2521	3.5367	3.5367	3.5367	90.0	90.0	90.0
mp-1025503	dynamic	-4.246	-4.246	4.9941	4.9941	4.0913	90.0	90.0	120.0
mp-1025503	box	-4.2435	-4.2435	4.9944	4.9944	4.078	90.0	90.0	120.0
D0_3--BiF3	static	-4.1687	-4.1687	5.6635	5.6635	5.6635	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.1446	-4.1446	4.536	4.536	4.536	90.0	90.0	90.0
A15--Cr3Si	static	-0.2256	-0.2256	8.3701	8.3701	8.3701	90.0	90.0	90.0
L1_2--AuCu3	static	-0.1967	-0.1967	6.5238	6.5238	6.5238	90.0	90.0	90.0
D0_3--BiF3	static	-0.0976	-0.0976	9.9841	9.9841	9.9841	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0029	-0.0029	8.4849	8.4849	8.4849	90.0	90.0	90.0
D0_3--BiF3	static	-0.0019	-0.0019	13.8558	13.8558	13.8558	90.0	90.0	90.0
A15--Cr3Si	static	-0.0005	-0.0005	11.9995	11.9995	11.9995	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	12.6604	12.6604	12.6604	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	10.513	10.513	10.513	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	15.2847	15.2847	15.2847	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	13.9658	13.9658	13.9658	90.0	90.0	90.0
A15--Cr3Si	static	0.0035	0.0035	10.7331	10.7331	10.7331	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.8028	-3.8028	5.7328	5.7328	5.7328	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.9719	-0.9719	11.5213	11.5213	11.5213	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0016	-0.0016	13.0057	13.0057	13.0057	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)
L2_1--AlCu2Mn--heusler	static	-4.2661	-4.2661	5.6592	5.6592	5.6592	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.3741	-0.3741	11.2054	11.2054	11.2054	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.3257	-0.3257	12.0989	12.0989	12.0989	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0161	-0.0161	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.0	-0.0	13.4008	13.4008	13.4008	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.8609	14.8609	14.8609	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.4065	13.4065	13.4065	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-1096923	dynamic	-4.3628	-4.3628	10.0052	10.0058	10.0091	90.0	120.0	120.0
mp-1096923	static	-4.3567	-4.3567	10.002	10.0063	10.008	120.0	90.0	120.0
mp-1096923	box	-4.3564	-4.3564	10.0023	10.0065	10.008	119.9	90.0	120.0
mp-1012640	dynamic	-4.3517	-4.3517	4.329	4.1111	5.0036	90.0	90.1	90.0
mp-1012640	box	-4.3492	-4.3492	4.327	4.1089	5.0043	90.0	90.2	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.2632	-4.2632	5.6554	5.6554	5.6554	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0028	-0.0028	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	15.1977	15.1977	15.1977	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_0--AuCu	dynamic	-3.9806	-3.9806	5.1588	5.1588	6.8236	90.0	90.0	90.0
L1_0--AuCu	dynamic	-3.9661	-3.9661	2.5373	2.5373	3.5683	90.0	90.0	90.0
B2--CsCl	static	-3.8555	-3.8555	2.8896	2.8896	2.8896	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.4648	-3.4648	4.8068	4.8068	4.8068	90.0	90.0	90.0
B2--CsCl	dynamic	-3.2843	-3.2843	5.7601	5.7601	5.7601	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.4214	-2.4214	5.4849	5.4849	5.4849	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-1.2637	-1.2637	9.9727	9.9727	9.9727	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.7135	-0.7135	7.099	7.099	7.099	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.597	-0.597	7.7992	7.7992	7.7992	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.2691	-0.2691	11.5047	11.5047	11.5047	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.0042	-0.0042	5.6165	5.6165	7.9602	90.0	90.0	90.0
L1_0--AuCu	static	-0.0028	-0.0028	5.8052	5.8052	7.6847	90.0	90.0	90.0
B2--CsCl	dynamic	-0.0028	-0.0028	6.4924	6.4924	6.4924	90.0	90.0	90.0
L1_0--AuCu	box	-0.0028	-0.0028	5.8027	5.8027	7.6884	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0021	-0.0021	11.2452	11.2452	11.2452	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0014	-0.0014	12.9848	12.9848	12.9848	90.0	90.0	90.0
L1_0--AuCu	static	-0.0	-0.0	6.0	6.0	7.8405	90.0	90.0	90.0
L1_0--AuCu	box	0.0	0.0	6.0217	6.0217	7.8845	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.2326	-3.2326	5.5187	5.5187	5.5187	90.0	90.0	90.0
C1--CaF2--fluorite	static	-2.1901	-2.1901	11.5185	11.5185	11.5185	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0019	-0.0019	12.9848	12.9848	12.9848	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.8301	-3.8301	5.6839	5.6839	5.6839	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.1106	-0.1106	12.5951	12.5951	12.5951	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.0981	-0.0981	10.3218	10.3218	10.3218	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0219	-0.0219	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.7509	14.7509	14.7509	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.4064	13.4064	13.4064	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.8489	-3.8489	5.7263	5.7263	5.7263	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2416	-0.2416	11.497	11.497	11.497	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0014	-0.0014	12.9995	12.9995	12.9995	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-7.739	-7.739	7.0715	7.0715	7.0715	90.0	90.0	90.0
A15--Cr3Si	dynamic	-5.854	-5.854	8.9275	8.9275	8.9275	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.7518	-3.7518	3.5851	3.5851	3.5851	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-3.751	-3.751	3.5013	3.5013	3.5013	90.0	90.0	90.0
D0_3--BiF3	static	-3.6315	-3.6315	5.7738	5.7738	5.7738	90.0	90.0	90.0
A15--Cr3Si	static	-3.5904	-3.5904	4.6317	4.6317	4.6317	90.0	90.0	90.0
D0_3--BiF3	dynamic	-2.2697	-2.2697	11.5366	11.5366	11.5366	90.0	90.0	90.0
L1_2--AuCu3	static	-1.2769	-1.2769	5.3616	5.3616	5.3616	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0051	-0.0051	7.951	7.951	7.951	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0034	-0.0034	12.984	12.984	12.984	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0007	-0.0007	11.2439	11.2439	11.2439	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.0747	-4.0747	5.6563	5.6563	5.6563	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.3519	-0.3519	10.8742	10.8742	10.8742	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2777	-0.2777	12.4849	12.4849	12.4849	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0429	-0.0429	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.7014	14.7014	14.7014	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.4064	13.4064	13.4064	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.0775	-4.0775	5.6922	5.6922	5.6922	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.3007	-0.3007	10.0277	10.0277	10.0277	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0007	-0.0007	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	15.4072	15.4072	15.4072	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.3966	13.3966	13.3966	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_0--AuCu	dynamic	-4.3957	-4.3957	2.56	2.56	3.4623	90.0	90.0	90.0
mp-1225016	static	-4.3241	-4.3241	2.6208	4.2886	4.2602	90.0	90.0	90.0
mp-1225016	box	-4.3109	-4.3109	2.9107	4.116	4.0675	90.0	90.0	90.0
B2--CsCl	static	-4.3014	-4.3014	2.85	2.85	2.85	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.5936	-3.5936	4.6804	4.6804	4.6804	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.4035	-2.4035	5.3455	5.3455	5.3455	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.4241	-0.4241	5.6296	5.6296	6.3598	90.0	90.0	90.0
B2--CsCl	dynamic	-0.4227	-0.4227	5.8832	5.8832	5.8832	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.357	-0.357	10.2639	10.2639	10.2639	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.2614	-0.2614	11.887	11.887	11.887	90.0	90.0	90.0
L1_0--AuCu	static	-0.1568	-0.1568	4.2426	4.2426	8.1631	90.0	90.0	90.0
L1_0--AuCu	static	-0.0331	-0.0331	6.2206	6.2206	8.1611	90.0	90.0	90.0
B2--CsCl	static	-0.033	-0.033	6.9279	6.9279	6.9279	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.0248	-0.0248	11.9995	11.9995	11.9995	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0165	-0.0165	13.8558	13.8558	13.8558	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.0029	-0.0029	5.6473	5.6473	10.2163	90.0	90.0	90.0
L1_0--AuCu	static	-0.0	-0.0	5.8052	5.8052	8.2028	90.0	90.0	90.0
L1_0--AuCu	box	-0.0	-0.0	5.8035	5.8035	8.2052	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.0	0.0	15.5683	15.5683	15.5683	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.0	0.0	13.3924	13.3924	13.3924	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	0.0	8.9116	8.9116	8.9116	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	0.0	7.5826	7.5826	11.4655	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	0.0	0.0	13.4064	13.4064	13.4064	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	1.2199	1.2199	8.4853	8.4853	8.4853	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	1.2208	1.2208	8.3387	8.3387	8.3387	90.0	90.0	90.0
L1_0--AuCu	box	2.1696	2.1696	3.9077	3.9077	5.1997	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-18695	static	-4.3022	-4.3022	5.7273	5.7273	5.7273	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.4946	-3.4946	5.5045	5.5045	5.5045	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.3366	-0.3366	11.8592	11.8592	11.8592	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.333	-0.333	12.0	12.0	12.0	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.022	-0.022	13.8558	13.8558	13.8558	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	15.0063	15.0063	15.0063	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.0	0.0	13.4064	13.4064	13.4064	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	2.0488	2.0488	8.2166	8.2166	8.2166	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.3132	-4.3132	5.6633	5.6633	5.6633	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.2625	-0.2625	11.8616	11.8616	11.8616	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.259	-0.259	12.0	12.0	12.0	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0173	-0.0173	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.0	-0.0	13.4008	13.4008	13.4008	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.8002	14.8002	14.8002	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-4.3939	-4.3939	3.568	3.568	3.568	90.0	90.0	90.0
D0_3--BiF3	static	-4.3189	-4.3189	5.712	5.712	5.712	90.0	90.0	90.0
mp-601820	static	-4.3048	-4.3048	4.1563	4.1563	2.7278	90.0	90.0	90.0
mp-601820	box	-4.3023	-4.3023	4.0508	4.0508	2.8751	90.0	90.0	90.0
A15--Cr3Si	static	-4.17	-4.17	4.6239	4.6239	4.6239	90.0	90.0	90.0
L1_2--AuCu3	static	-3.1742	-3.1742	4.3416	4.3416	4.3416	90.0	90.0	90.0
A15--Cr3Si	static	-3.1647	-3.1647	5.4888	5.4888	5.4888	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0019	-0.0019	11.2995	11.2995	11.2995	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0012	-0.0012	8.045	8.045	8.045	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0008	-0.0008	13.1375	13.1375	13.1375	90.0	90.0	90.0
A15--Cr3Si	box	0.2937	0.2937	9.159	9.159	9.159	90.0	90.0	90.0
A15--Cr3Si	static	0.8014	0.8014	9.798	9.798	9.798	90.0	90.0	90.0
A15--Cr3Si	box	0.8209	0.8209	9.9023	9.9023	9.9023	90.0	90.0	90.0
L1_2--AuCu3	static	2.4842	2.4842	5.7844	5.7844	5.7844	90.0	90.0	90.0
A15--Cr3Si	static	3.4814	3.4814	6.8108	6.8108	6.8108	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-1080603	static	-4.3013	-4.3013	5.7358	5.7358	5.7358	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.3082	-4.3082	5.6653	5.6653	5.6653	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.04	-0.04	10.4505	10.4505	10.4505	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0163	-0.0163	12.0	12.0	12.0	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0163	-0.0163	12.0	12.0	12.0	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0143	-0.0143	12.0	12.0	12.0	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.002	-0.002	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	15.28	15.28	15.28	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.399	13.399	13.399	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0501	0.0501	11.0181	11.0181	11.0181	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-1226076	dynamic	-4.4291	-4.4291	2.4993	2.4993	12.2417	90.0	90.0	120.0
L1_0--AuCu	dynamic	-4.429	-4.429	2.4996	2.4996	3.5324	90.0	90.0	90.0
oqmd-1228970	dynamic	-4.4188	-4.4188	2.4938	2.4938	4.1645	90.0	90.0	120.0
oqmd-1228970	static	-4.4187	-4.4187	2.4978	2.4978	4.1573	90.0	90.0	120.0
oqmd-1219805	dynamic	-4.4169	-4.4169	4.1661	2.4931	4.3185	90.0	90.0	90.0
oqmd-1228970	box	-4.4124	-4.4124	2.49	2.49	4.1365	90.0	90.0	120.0
oqmd-1219805	static	-4.4027	-4.4027	4.0174	2.492	4.2603	90.0	90.0	90.0
mp-1226063	static	-4.3456	-4.3456	2.6015	4.2295	4.2219	90.0	90.0	90.0
mp-1226063	box	-4.3053	-4.3053	2.8645	4.0562	4.0463	90.0	90.0	90.0
B2--CsCl	static	-4.3044	-4.3044	2.8751	2.8751	2.8751	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.6457	-3.6457	4.6726	4.6726	4.6726	90.0	90.0	90.0
oqmd-1225484	box	-3.0069	-3.0069	4.1195	4.1195	4.709	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-2.463	-2.463	5.506	5.506	5.506	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-2.4605	-2.4605	5.5428	5.5428	5.5428	90.0	90.0	90.0
L1_0--AuCu	static	-0.0025	-0.0025	6.2206	6.2206	8.1611	90.0	90.0	90.0
B2--CsCl	static	-0.0025	-0.0025	6.9279	6.9279	6.9279	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.0019	-0.0019	11.9995	11.9995	11.9995	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0013	-0.0013	13.8558	13.8558	13.8558	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.0	0.0	16.1211	16.1211	16.1211	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	0.0	9.4147	9.4147	9.4147	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.0	0.0	13.9322	13.9322	13.9322	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	0.0	7.8994	7.8994	12.3007	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.6704	-3.6704	5.506	5.506	5.506	90.0	90.0	90.0
C1--CaF2--fluorite	box	-3.6594	-3.6594	5.5039	5.5039	5.5039	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0017	-0.0017	13.8558	13.8558	13.8558	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	15.6119	15.6119	15.6119	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0019	0.0019	12.0	12.0	12.0	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-4.4393	-4.4393	3.5268	3.5268	3.5268	90.0	90.0	90.0
oqmd-299242	dynamic	-4.4379	-4.4379	3.5287	3.5287	7.0547	90.0	90.0	90.0
oqmd-318790	box	-4.4232	-4.4232	4.9815	4.9815	4.1496	90.0	90.0	120.0
mp-1183785	box	-4.4232	-4.4232	4.9808	4.9808	4.1489	90.0	90.0	120.0
D0_3--BiF3	box	-4.3116	-4.3116	5.6562	5.6562	5.6562	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.2945	-4.2945	4.5081	4.5081	4.5081	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0047	-0.0047	8.4849	8.4849	8.4849	90.0	90.0	90.0
D0_3--BiF3	static	-0.0031	-0.0031	13.8558	13.8558	13.8558	90.0	90.0	90.0
A15--Cr3Si	static	-0.0007	-0.0007	11.9995	11.9995	11.9995	90.0	90.0	90.0
A15--Cr3Si	static	-0.0001	-0.0001	10.7331	10.7331	10.7331	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	10.4676	10.4676	10.4676	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	15.1731	15.1731	15.1731	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	13.9719	13.9719	13.9719	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	12.7169	12.7169	12.7169	90.0	90.0	90.0
A15--Cr3Si	box	0.0	0.0	11.6078	11.6078	11.6078	90.0	90.0	90.0
A15--Cr3Si	static	0.0042	0.0042	9.798	9.798	9.798	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0044	0.0044	12.0	12.0	12.0	90.0	90.0	90.0
A15--Cr3Si	box	0.0073	0.0073	9.6173	9.6173	9.6173	90.0	90.0	90.0
D0_3--BiF3	box	0.0087	0.0087	11.3315	11.3315	11.3315	90.0	90.0	90.0
L1_2--AuCu3	static	0.0101	0.0101	7.3422	7.3422	7.3422	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:

195.007	275.187	275.187	-0.0	0.0	0.0
275.187	195.007	275.187	0.0	0.0	0.0
275.187	275.187	195.007	-0.0	0.0	0.0
-83523533.125	-83523534.792	-83523533.125	83368789.498	0.0	0.0
-83523534.792	-83523533.125	-83523533.125	0.0	83368789.498	0.0
-83523534.792	-83523533.125	-83523533.125	-0.0	0.0	83368789.498

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A1--Cu--fcc	dynamic	-4.2	-4.2	3.53	3.53	3.53	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-4.1977	-4.1977	2.4963	2.4963	3.9756	90.0	90.0	120.0
A3--Mg--hcp	box	-4.1977	-4.1977	2.4964	2.4964	3.9756	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-4.1976	-4.1976	2.4947	2.4947	8.0834	90.0	90.0	120.0
oqmd-1216032	dynamic	-4.1975	-4.1975	2.4951	2.4951	18.0863	90.0	90.0	120.0
oqmd-1216032	box	-4.1967	-4.1967	2.4944	2.4944	18.1339	90.0	90.0	120.0
mp-1059289	box	-4.1701	-4.1701	2.4209	4.4361	4.1009	90.0	90.0	90.0
A2--W--bcc	static	-4.1445	-4.1445	2.7948	2.7948	2.7948	90.0	90.0	90.0
oqmd-1215854	static	-4.129	-4.129	3.8877	3.8877	2.5444	90.0	90.0	120.0
oqmd-1214874	static	-4.1113	-4.1113	6.1468	6.1468	6.1468	90.0	90.0	90.0
oqmd-1214874	dynamic	-4.1111	-4.1111	6.1452	6.1452	6.1452	90.0	90.0	90.0
oqmd-691775	box	-4.1108	-4.1108	2.4961	2.4961	6.2439	90.0	90.0	120.0
oqmd-1214874	box	-4.11	-4.11	6.1489	6.1489	6.1489	90.0	90.0	90.0
oqmd-1214785	dynamic	-4.0891	-4.0891	8.7649	8.7649	8.7649	90.0	90.0	90.0
A15--beta-W	dynamic	-4.0863	-4.0863	4.5564	4.5564	4.5564	90.0	90.0	90.0
oqmd-1214785	static	-4.0822	-4.0822	8.7693	8.7693	8.7693	90.0	90.0	90.0
oqmd-1214785	box	-4.0819	-4.0819	8.7809	8.7809	8.7809	90.0	90.0	90.0
oqmd-631035	dynamic	-4.0467	-4.0467	8.5565	8.5565	4.6207	90.0	90.0	90.0
mp-1192789	dynamic	-4.0467	-4.0467	8.5578	8.5578	4.6195	90.0	90.0	90.0
mp-1192789	static	-4.0415	-4.0415	8.5735	8.5735	4.6116	90.0	90.0	90.0
oqmd-631035	static	-4.0339	-4.0339	8.5693	8.5693	4.6152	90.0	90.0	90.0
mp-1192789	box	-4.0261	-4.0261	8.6041	8.6041	4.6022	90.0	90.0	90.0
oqmd-631035	box	-4.0103	-4.0103	8.5907	8.5907	4.6101	90.0	90.0	90.0
oqmd-1215052	static	-3.9085	-3.9085	3.8958	8.7082	2.7571	90.0	90.0	90.0
oqmd-1214696	static	-3.8605	-3.8605	2.8151	3.9851	8.1922	90.0	90.0	90.0
A5--beta-Sn	static	-3.6955	-3.6955	4.4659	4.4659	2.342	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.4947	-3.4947	2.3439	2.3439	2.3439	90.0	90.0	90.0
A7--alpha-As	box	-3.4944	-3.4944	3.3141	3.3141	8.1227	90.0	90.0	120.0
A4--C--dc	static	-2.4789	-2.4789	5.4058	5.4058	5.4058	90.0	90.0	90.0
oqmd-1215943	static	-2.3607	-2.3607	3.4641	3.4641	4.6089	90.0	90.0	120.0
A1--Cu--fcc	static	-0.0037	-0.0037	8.4849	8.4849	8.4849	90.0	90.0	90.0
A6--In--bct	static	-0.0025	-0.0025	5.8205	5.8205	8.7317	90.0	90.0	90.0
A2--W--bcc	static	-0.0025	-0.0025	6.9279	6.9279	6.9279	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-0.0019	-0.0019	5.9997	5.9997	5.9997	90.0	90.0	90.0
A4--C--dc	static	-0.0012	-0.0012	13.8558	13.8558	13.8558	90.0	90.0	90.0
A6--In--bct	static	-0.0012	-0.0012	5.9997	5.9997	8.97	90.0	90.0	90.0
A5--beta-Sn	static	-0.0012	-0.0012	11.5723	11.5723	6.3459	90.0	90.0	90.0
A15--beta-W	static	-0.0005	-0.0005	11.9995	11.9995	11.9995	90.0	90.0	90.0
A5--beta-Sn	static	-0.0	-0.0	10.8949	10.8949	6.0	90.0	90.0	90.0
A1--Cu--fcc	dynamic	0.0	0.0	10.4952	10.4952	10.4952	90.0	90.0	90.0
A15--beta-W	dynamic	0.0	0.0	12.6594	12.6594	12.6594	90.0	90.0	90.0
A3--Mg--hcp	dynamic	0.0	0.0	6.5938	6.5938	10.7677	90.0	90.0	120.0
A6--In--bct	dynamic	0.0	0.0	8.6994	8.6994	8.97	90.0	90.0	90.0
A15--beta-W	dynamic	0.0	0.0	13.9658	13.9658	13.9658	90.0	90.0	90.0
A5--beta-Sn	dynamic	0.0	0.0	15.0632	15.0632	6.6035	90.0	90.0	90.0
A7--alpha-As	dynamic	0.0	0.0	10.8776	10.8776	28.4353	90.0	90.0	120.0
A7--alpha-As	dynamic	0.0	0.0	8.6441	8.6441	24.3928	90.0	90.0	120.0
A2--W--bcc	dynamic	0.0	0.0	9.415	9.415	9.415	90.0	90.0	90.0
A5--beta-Sn	dynamic	0.0	0.0	14.0814	14.0814	6.3443	90.0	90.0	90.0
A4--C--dc	dynamic	0.0	0.0	16.1217	16.1217	16.1217	90.0	90.0	90.0
A6--In--bct	dynamic	0.0	0.0	8.5043	8.5043	9.3589	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	0.0	0.0	9.2247	9.2247	9.2247	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	0.0	0.0	6.3599	6.3599	20.7713	90.0	90.0	120.0
A15--beta-W	static	0.0027	0.0027	10.7331	10.7331	10.7331	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.3977	-3.3977	5.4607	5.4607	5.4607	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0003	-0.0003	13.0563	13.0563	13.0563	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.9926	-3.9926	5.6281	5.6281	5.6281	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.3289	-0.3289	9.2632	9.2632	9.2632	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0788	-0.0788	12.2603	12.2603	12.2603	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.9996	-3.9996	5.6166	5.6166	5.6166	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0001	-0.0001	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	15.3971	15.3971	15.3971	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.3817	13.3817	13.3817	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.3752	13.3752	13.3752	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.2415	0.2415	11.0207	11.0207	11.0207	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-1077708	static	-4.0815	-4.0815	6.6543	6.6543	6.6543	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.4845	-3.4845	5.5856	5.5856	5.5856	90.0	90.0	90.0
oqmd-1240427	static	-1.7582	-1.7582	11.0006	11.0006	11.0006	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.1847	-0.1847	12.1811	12.1811	12.1811	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.1078	-0.1078	9.861	9.861	9.861	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.2327	-4.2327	5.5979	5.5979	5.5979	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.1395	-0.1395	9.8749	9.8749	9.8749	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.1286	-0.1286	12.1915	12.1915	12.1915	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0011	-0.0011	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	15.3781	15.3781	15.3781	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.406	13.406	13.406	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-1077252	static	-4.0606	-4.0606	6.5876	6.5876	6.5876	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.6417	-3.6417	5.506	5.506	5.506	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-3.6414	-3.6414	5.506	5.506	5.506	90.0	90.0	90.0
oqmd-1232523	box	-2.9365	-2.9365	5.2226	5.2226	3.6918	90.0	90.0	90.0
oqmd-1238640	static	-1.649	-1.649	11.012	11.012	11.012	90.0	90.0	90.0
oqmd-1238640	box	-1.6464	-1.6464	11.0636	11.0636	11.0636	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0021	-0.0021	13.8558	13.8558	13.8558	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	15.5773	15.5773	15.5773	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-4.029	-4.029	3.5467	3.5467	3.5467	90.0	90.0	90.0
D0_3--BiF3	static	-3.9511	-3.9511	5.6147	5.6147	5.6147	90.0	90.0	90.0
A15--Cr3Si	dynamic	-3.9283	-3.9283	4.5679	4.5679	4.5679	90.0	90.0	90.0
A15--Cr3Si	static	-0.0005	-0.0005	11.9995	11.9995	11.9995	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0	-0.0	8.1362	8.1362	8.1362	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0	-0.0	8.1423	8.1423	8.1423	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.0	13.2963	13.2963	13.2963	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	13.9658	13.9658	13.9658	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	13.4393	13.4393	13.4393	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0065	0.0065	10.6851	10.6851	10.6851	90.0	90.0	90.0
D0_3--BiF3	static	0.3466	0.3466	10.8061	10.8061	10.8061	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-300442	dynamic	-4.2441	-4.2441	3.5603	3.5603	7.0236	90.0	90.0	90.0
oqmd-318728	dynamic	-4.2418	-4.2418	5.0166	5.0166	4.0484	90.0	90.0	120.0
oqmd-318728	box	-4.2417	-4.2417	5.0173	5.0173	4.0513	90.0	90.0	120.0
oqmd-318728	static	-4.2398	-4.2398	5.0189	5.0189	4.1217	90.0	90.0	120.0
L1_2--AuCu3	dynamic	-4.239	-4.239	3.5503	3.5503	3.5503	90.0	90.0	90.0
D0_3--BiF3	static	-4.1861	-4.1861	5.6104	5.6104	5.6104	90.0	90.0	90.0
A15--Cr3Si	static	-4.1432	-4.1432	4.5497	4.5497	4.5497	90.0	90.0	90.0
D0_3--BiF3	static	-0.1809	-0.1809	9.3859	9.3859	9.3859	90.0	90.0	90.0
L1_2--AuCu3	box	-0.1703	-0.1703	5.9899	5.9899	5.9899	90.0	90.0	90.0
A15--Cr3Si	static	-0.1227	-0.1227	9.5524	9.5524	9.5524	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.1189	-0.1189	12.2007	12.2007	12.2007	90.0	90.0	90.0
L1_2--AuCu3	static	-0.1178	-0.1178	7.5602	7.5602	7.5602	90.0	90.0	90.0
A15--Cr3Si	box	-0.117	-0.117	7.5718	7.5718	7.5718	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0011	-0.0011	8.4849	8.4849	8.4849	90.0	90.0	90.0
D0_3--BiF3	static	-0.0008	-0.0008	13.8558	13.8558	13.8558	90.0	90.0	90.0
A15--Cr3Si	static	-0.0005	-0.0005	11.9995	11.9995	11.9995	90.0	90.0	90.0
L1_2--AuCu3	box	-0.0	-0.0	8.2246	8.2246	8.2246	90.0	90.0	90.0
D0_3--BiF3	box	-0.0	-0.0	13.4269	13.4269	13.4269	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	10.531	10.531	10.531	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	13.9658	13.9658	13.9658	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	15.4024	15.4024	15.4024	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-4.2622	-4.2622	3.5268	3.5268	3.5268	90.0	90.0	90.0
mp-1008284	dynamic	-4.2621	-4.2621	3.5261	3.5261	7.0506	90.0	90.0	90.0
oqmd-320374	dynamic	-4.2556	-4.2556	4.9856	4.9856	3.9891	90.0	90.0	120.0
oqmd-320374	box	-4.2345	-4.2345	5.0137	5.0137	4.0014	90.0	90.0	120.0
D0_3--BiF3	static	-4.1927	-4.1927	5.5857	5.5857	5.5857	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.1577	-4.1577	4.5419	4.5419	4.5419	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0042	-0.0042	8.4849	8.4849	8.4849	90.0	90.0	90.0
D0_3--BiF3	static	-0.0028	-0.0028	13.8558	13.8558	13.8558	90.0	90.0	90.0
A15--Cr3Si	static	-0.0005	-0.0005	11.9995	11.9995	11.9995	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	12.6587	12.6587	12.6587	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	12.3138	12.3138	12.3138	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	15.2017	15.2017	15.2017	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	13.9658	13.9658	13.9658	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	10.4803	10.4803	10.4803	90.0	90.0	90.0
A15--Cr3Si	static	0.0022	0.0022	10.7331	10.7331	10.7331	90.0	90.0	90.0
A15--Cr3Si	static	0.0213	0.0213	9.798	9.798	9.798	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-1226243	static	-4.1858	-4.1858	2.8915	3.8821	19.4788	90.0	90.0	90.0
mp-1226243	box	-4.1828	-4.1828	2.7869	3.9539	19.7927	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_0--AuCu	dynamic	-3.8647	-3.8647	2.4841	2.4841	3.5641	90.0	90.0	90.0
B2--CsCl	box	-3.7609	-3.7609	2.8266	2.8266	2.8266	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.3718	-3.3718	4.827	4.827	4.827	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.5229	-2.5229	5.3723	5.3723	5.3723	90.0	90.0	90.0
B2--CsCl	dynamic	-1.0971	-1.0971	5.0667	5.0667	5.0667	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	box	-0.6649	-0.6649	7.6358	7.6358	7.6358	90.0	90.0	90.0
B1--NaCl--rock-salt	box	-0.4048	-0.4048	7.1953	7.1953	7.1953	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.3838	-0.3838	7.7764	7.7764	7.7764	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.0011	-0.0011	5.6411	5.6411	8.0129	90.0	90.0	90.0
L1_0--AuCu	static	-0.0005	-0.0005	5.8051	5.8051	7.7751	90.0	90.0	90.0
B2--CsCl	dynamic	-0.0005	-0.0005	6.5281	6.5281	6.5281	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.0004	-0.0004	11.3071	11.3071	11.3071	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.0002	-0.0002	13.0563	13.0563	13.0563	90.0	90.0	90.0
L1_0--AuCu	static	-0.0	-0.0	6.0	6.0	7.8405	90.0	90.0	90.0
L1_0--AuCu	box	0.0	0.0	6.0217	6.0217	7.8846	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.2738	-3.2738	5.4589	5.4589	5.4589	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.9309	-0.9309	10.0588	10.0588	10.0588	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0003	-0.0003	13.0563	13.0563	13.0563	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.8	-3.8	5.6226	5.6226	5.6226	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.2714	-0.2714	10.2465	10.2465	10.2465	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.1159	-0.1159	12.5947	12.5947	12.5947	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.025	-0.025	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.7449	14.7449	14.7449	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.4064	13.4064	13.4064	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-3.8081	-3.8081	5.6465	5.6465	5.6465	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.4926	-0.4926	10.0834	10.0834	10.0834	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	-0.0003	-0.0003	13.0633	13.0633	13.0633	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-3.7018	-3.7018	3.5614	3.5614	3.5614	90.0	90.0	90.0
D0_3--BiF3	static	-3.5802	-3.5802	5.7156	5.7156	5.7156	90.0	90.0	90.0
A15--Cr3Si	static	-3.5482	-3.5482	4.6762	4.6762	4.6762	90.0	90.0	90.0
A15--Cr3Si	static	-1.0153	-1.0153	8.185	8.185	8.185	90.0	90.0	90.0
L1_2--AuCu3	static	-0.8435	-0.8435	6.9582	6.9582	6.9582	90.0	90.0	90.0
D0_3--BiF3	box	-0.3143	-0.3143	10.2353	10.2353	10.2353	90.0	90.0	90.0
D0_3--BiF3	box	-0.1465	-0.1465	11.4368	11.4368	11.4368	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0032	-0.0032	7.9608	7.9608	7.9608	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0022	-0.0022	12.9999	12.9999	12.9999	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0007	-0.0007	11.2439	11.2439	11.2439	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.0459	-4.0459	5.6241	5.6241	5.6241	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2611	-0.2611	12.5019	12.5019	12.5019	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2523	-0.2523	10.5876	10.5876	10.5876	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0261	-0.0261	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.7345	14.7345	14.7345	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.4064	13.4064	13.4064	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.0478	-4.0478	5.6056	5.6056	5.6056	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.001	-0.001	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	15.3858	15.3858	15.3858	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-1219850	dynamic	-4.2898	-4.2898	4.0715	2.527	4.3455	90.0	90.0	90.0
L1_0--AuCu	dynamic	-4.2895	-4.2895	2.5448	2.5448	3.5037	90.0	90.0	90.0
oqmd-327004	box	-4.2894	-4.2894	2.5233	2.5233	12.2865	90.0	90.0	120.0
oqmd-1219850	static	-4.2816	-4.2816	4.0804	2.5646	4.3009	90.0	90.0	90.0
oqmd-1219850	box	-4.2758	-4.2758	4.0847	2.5757	4.287	90.0	90.0	90.0
oqmd-1229015	box	-4.2732	-4.2732	2.5272	2.5272	4.0622	90.0	90.0	120.0
B2--CsCl	static	-4.2347	-4.2347	2.8094	2.8094	2.8094	90.0	90.0	90.0
mp-1226211	static	-4.2243	-4.2243	3.0508	3.9066	3.8686	90.0	90.0	90.0
mp-1226211	box	-4.2195	-4.2195	2.8874	3.9966	3.9727	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.489	-3.489	4.7227	4.7227	4.7227	90.0	90.0	90.0
oqmd-1225529	static	-2.5024	-2.5024	3.7716	3.7716	6.0	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	static	-2.4615	-2.4615	5.2685	5.2685	5.2685	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.3032	-0.3032	5.275	5.275	6.6126	90.0	90.0	90.0
B2--CsCl	dynamic	-0.278	-0.278	6.0901	6.0901	6.0901	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	-0.2768	-0.2768	10.4266	10.4266	10.4266	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	-0.2731	-0.2731	11.7616	11.7616	11.7616	90.0	90.0	90.0
B2--CsCl	static	-0.2664	-0.2664	5.2974	5.2974	5.2974	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.2427	-0.2427	10.1258	10.1258	10.1258	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.2347	-0.2347	8.6062	8.6062	8.6062	90.0	90.0	90.0
L1_0--AuCu	box	-0.0653	-0.0653	4.8825	4.8825	6.4353	90.0	90.0	90.0
L1_0--AuCu	static	-0.0	-0.0	6.0186	6.0186	7.8821	90.0	90.0	90.0
L1_0--AuCu	box	-0.0	-0.0	6.0187	6.0187	7.8819	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.5049	-3.5049	5.4652	5.4652	5.4652	90.0	90.0	90.0
oqmd-1240426	static	-0.5677	-0.5677	8.5861	8.5861	8.5861	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.366	-0.366	11.7572	11.7572	11.7572	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.3642	-0.3642	10.8731	10.8731	10.8731	90.0	90.0	90.0
oqmd-1240426	box	-0.3258	-0.3258	21.9236	21.9236	21.9236	90.0	90.0	90.0
C1--CaF2--fluorite	static	2.1016	2.1016	8.7496	8.7496	8.7496	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.284	-4.284	5.6186	5.6186	5.6186	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2919	-0.2919	11.7222	11.7222	11.7222	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.2797	-0.2797	10.9391	10.9391	10.9391	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0003	-0.0003	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	15.4165	15.4165	15.4165	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-297657	dynamic	-4.3459	-4.3459	3.5783	3.5783	7.0647	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-4.3435	-4.3435	3.5697	3.5697	3.5697	90.0	90.0	90.0
oqmd-321526	dynamic	-4.338	-4.338	5.0572	5.0572	4.0757	90.0	90.0	120.0
oqmd-321526	box	-4.3377	-4.3377	5.0594	5.0594	4.0767	90.0	90.0	120.0
D0_3--BiF3	static	-4.2748	-4.2748	5.6791	5.6791	5.6791	90.0	90.0	90.0
A15--Cr3Si	static	-4.122	-4.122	4.6607	4.6607	4.6607	90.0	90.0	90.0
L1_2--AuCu3	static	-3.113	-3.113	4.3627	4.3627	4.3627	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0098	-0.0098	7.9728	7.9728	7.9728	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0019	-0.0019	11.2995	11.2995	11.2995	90.0	90.0	90.0
A15--Cr3Si	box	0.0319	0.0319	9.0241	9.0241	9.0241	90.0	90.0	90.0
A15--Cr3Si	static	0.7759	0.7759	9.798	9.798	9.798	90.0	90.0	90.0
A15--Cr3Si	box	0.7957	0.7957	9.9205	9.9205	9.9205	90.0	90.0	90.0
L1_2--AuCu3	dynamic	1.0016	1.0016	5.9254	5.9254	5.9254	90.0	90.0	90.0
L1_2--AuCu3	static	1.0084	1.0084	6.0	6.0	6.0	90.0	90.0	90.0
D0_3--BiF3	box	1.3963	1.3963	11.0575	11.0575	11.0575	90.0	90.0	90.0
D0_3--BiF3	static	1.5752	1.5752	9.6246	9.6246	9.6246	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-1226230	static	-4.279	-4.279	2.7881	4.0681	20.3518	90.0	90.0	90.0
mp-1226230	box	-4.2773	-4.2773	2.9393	3.9635	19.7728	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
oqmd-835095	static	-3.6021	-3.6021	5.4533	5.4533	5.4533	90.0	90.0	90.0
oqmd-959986	static	-3.5922	-3.5922	5.478	5.478	5.478	90.0	90.0	90.0
oqmd-958168	box	-3.5278	-3.5278	5.5702	5.5702	5.5702	90.0	90.0	90.0
oqmd-958168	static	-3.4558	-3.4558	5.3666	5.3666	5.3666	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L2_1--AlCu2Mn--heusler	static	-4.2832	-4.2832	5.609	5.609	5.609	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0636	-0.0636	10.0557	10.0557	10.0557	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0023	-0.0023	13.8558	13.8558	13.8558	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	15.2447	15.2447	15.2447	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	0.0	0.0	13.4054	13.4054	13.4054	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	0.0034	0.0034	12.0	12.0	12.0	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0037	0.0037	12.1496	12.1496	12.1496	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_0--AuCu	dynamic	-4.3246	-4.3246	2.4925	2.4925	3.5233	90.0	90.0	90.0
mp-1226232	dynamic	-4.3242	-4.3242	2.4916	2.4916	12.2072	90.0	90.0	120.0
oqmd-1219872	dynamic	-4.3136	-4.3136	4.0033	2.4897	4.312	90.0	90.0	90.0
oqmd-1229037	dynamic	-4.3128	-4.3128	2.4871	2.4871	3.998	90.0	90.0	120.0
oqmd-1219872	box	-4.3123	-4.3123	4.0118	2.4737	4.3376	90.0	90.0	90.0
B2--CsCl	static	-4.2412	-4.2412	2.791	2.791	2.791	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-3.5562	-3.5562	4.6923	4.6923	4.6923	90.0	90.0	90.0
oqmd-1225551	box	-3.0171	-3.0171	4.0665	4.0665	4.6796	90.0	90.0	120.0
oqmd-1225551	static	-2.9825	-2.9825	3.9279	3.9279	4.6228	90.0	90.0	120.0
B3--ZnS--cubic-zinc-blende	box	-2.5199	-2.5199	5.4589	5.4589	5.4589	90.0	90.0	90.0
L1_0--AuCu	static	-0.0031	-0.0031	6.2206	6.2206	8.1611	90.0	90.0	90.0
B2--CsCl	static	-0.0031	-0.0031	6.9279	6.9279	6.9279	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.0023	-0.0023	11.9995	11.9995	11.9995	90.0	90.0	90.0
L1_0--AuCu	static	-0.0016	-0.0016	6.0	6.0	7.8545	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0015	-0.0015	13.8558	13.8558	13.8558	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	0.0	9.416	9.416	9.416	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	0.0	7.8998	7.8998	12.3018	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	0.0	7.7377	7.7377	11.2396	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.0	0.0	13.9097	13.9097	13.9097	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.0	0.0	16.1081	16.1081	16.1081	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-784631	dynamic	-4.3661	-4.3661	2.4913	3.5219	7.472	90.0	90.0	90.0
mp-784631	box	-4.3658	-4.3658	2.4919	3.5193	7.4752	90.0	90.0	90.0
mp-1077077	static	-4.1174	-4.1174	6.6113	6.6113	6.6113	90.0	90.0	90.0
C1--CaF2--fluorite	static	-3.7051	-3.7051	5.4442	5.4442	5.4442	90.0	90.0	90.0
oqmd-1238639	static	-1.6099	-1.6099	11.012	11.012	11.012	90.0	90.0	90.0
oqmd-1238639	box	-1.6091	-1.6091	11.1203	11.1203	11.1203	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.5276	-0.5276	4.2606	4.2606	4.2606	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0021	-0.0021	13.8558	13.8558	13.8558	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	14.1582	14.1582	14.1582	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	15.5773	15.5773	15.5773	90.0	90.0	90.0
C1--CaF2--fluorite	static	0.0123	0.0123	12.0	12.0	12.0	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
L1_2--AuCu3	dynamic	-4.3872	-4.3872	3.5223	3.5223	3.5223	90.0	90.0	90.0
mp-1007923	dynamic	-4.3869	-4.3869	3.5222	3.5222	7.042	90.0	90.0	90.0
mp-1226338	dynamic	-4.3869	-4.3869	2.4902	2.4902	24.4125	90.0	90.0	120.0
mp-1226338	box	-4.3856	-4.3856	2.4903	2.4903	24.39	90.0	90.0	120.0
oqmd-323628	dynamic	-4.3717	-4.3717	4.9735	4.9735	4.0186	90.0	90.0	120.0
oqmd-323628	box	-4.3714	-4.3714	4.9743	4.9743	4.0204	90.0	90.0	120.0
D0_3--BiF3	static	-4.2927	-4.2927	5.506	5.506	5.506	90.0	90.0	90.0
D0_3--BiF3	static	-4.2896	-4.2896	5.577	5.577	5.577	90.0	90.0	90.0
A15--Cr3Si	dynamic	-4.2279	-4.2279	4.5229	4.5229	4.5229	90.0	90.0	90.0
L1_2--AuCu3	static	-0.0051	-0.0051	8.4849	8.4849	8.4849	90.0	90.0	90.0
D0_3--BiF3	static	-0.0034	-0.0034	13.8558	13.8558	13.8558	90.0	90.0	90.0
A15--Cr3Si	static	-0.0007	-0.0007	11.9995	11.9995	11.9995	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0007	-0.0007	11.999	11.999	11.999	90.0	90.0	90.0
A15--Cr3Si	static	-0.0005	-0.0005	10.7331	10.7331	10.7331	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	10.4493	10.4493	10.4493	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	13.9719	13.9719	13.9719	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	15.1565	15.1565	15.1565	90.0	90.0	90.0
A15--Cr3Si	dynamic	0.0	0.0	12.7165	12.7165	12.7165	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	14.1135	14.1135	14.1135	90.0	90.0	90.0
A15--Cr3Si	box	0.0	0.0	11.6078	11.6078	11.6078	90.0	90.0	90.0
A15--Cr3Si	static	0.0062	0.0062	9.798	9.798	9.798	90.0	90.0	90.0
D0_3--BiF3	static	0.012	0.012	12.0	12.0	12.0	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A1--Cu--fcc	box	-8.8573	-8.8573	7.0562	7.0562	7.0562	90.0	90.0	90.0
A3'--alpha-La--double-hcp	static	-8.8573	-8.8573	4.9895	4.9895	16.2956	90.0	90.0	120.0
A3--Mg--hcp	static	-8.8573	-8.8573	4.9895	4.9895	8.1478	90.0	90.0	120.0
A5--beta-Sn	static	-5.0457	-5.0457	3.4009	3.4009	1.9401	90.0	90.0	90.0
A5--beta-Sn	box	-4.7558	-4.7558	3.3549	3.3549	1.848	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-3.54	-3.54	3.62	3.62	3.62	90.0	90.0	90.0
A3'--alpha-La--double-hcp	dynamic	-3.5356	-3.5356	2.5541	2.5541	8.3575	90.0	90.0	120.0
oqmd-1216034	dynamic	-3.5345	-3.5345	2.5523	2.5523	18.8046	90.0	90.0	120.0
A3--Mg--hcp	dynamic	-3.5314	-3.5314	2.5486	2.5486	4.1779	90.0	90.0	120.0
oqmd-1215232	box	-3.5309	-3.5309	2.5398	4.4287	4.179	90.0	90.0	90.0
mp-1059259	box	-3.476	-3.476	8.0425	2.4362	2.4948	90.0	90.1	90.0
mp-1059259	static	-3.4746	-3.4746	7.9867	2.4588	2.5171	90.0	90.3	90.0
A6--In--bct	static	-3.4616	-3.4616	3.1792	3.1792	2.5442	90.0	90.0	90.0
oqmd-1214876	dynamic	-3.4307	-3.4307	6.2845	6.2845	6.2845	90.0	90.0	90.0
oqmd-1214787	static	-3.4299	-3.4299	8.9835	8.9835	8.9835	90.0	90.0	90.0
oqmd-1214787	box	-3.4298	-3.4298	8.9821	8.9821	8.9821	90.0	90.0	90.0
oqmd-1214876	box	-3.4286	-3.4286	6.2821	6.2821	6.2821	90.0	90.0	90.0
oqmd-1215054	box	-3.4231	-3.4231	4.3121	9.0622	2.5264	90.0	90.0	90.0
A2--W--bcc	static	-3.4143	-3.4143	2.8928	2.8928	2.8928	90.0	90.0	90.0
oqmd-1215054	static	-3.4089	-3.4089	4.1208	8.9583	2.6659	90.0	90.0	90.0
oqmd-1214698	box	-3.3971	-3.3971	3.4789	8.5309	3.4789	90.0	90.0	90.0
A15--beta-W	static	-3.3944	-3.3944	4.6943	4.6943	4.6943	90.0	90.0	90.0
mp-1120774	static	-3.3937	-3.3937	2.5583	2.5583	24.8057	90.0	90.0	120.0
mp-1120774	box	-3.3935	-3.3935	2.5587	2.5587	24.7655	90.0	90.0	120.0
A5--beta-Sn	static	-3.2921	-3.2921	4.7235	4.7235	2.4559	90.0	90.0	90.0
Ah--alpha-Po--sc	static	-3.28	-3.28	2.4495	2.4495	2.4495	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-3.2771	-3.2771	2.4301	2.4301	2.4301	90.0	90.0	90.0
oqmd-1277912	box	-3.2728	-3.2728	11.5012	11.5012	11.5012	90.0	90.0	90.0
A7--alpha-As	box	-2.8791	-2.8791	3.3644	3.3644	11.24	90.0	90.0	120.0
A5--beta-Sn	box	-2.5086	-2.5086	3.9302	3.9302	5.2616	90.0	90.0	90.0
A4--C--dc	static	-2.5086	-2.5086	5.4551	5.4551	5.4551	90.0	90.0	90.0
A15--beta-W	static	-2.4565	-2.4565	8.8006	8.8006	8.8006	90.0	90.0	90.0
A2--W--bcc	dynamic	-2.2989	-2.2989	5.7625	5.7625	5.7625	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-1.4345	-1.4345	5.3833	5.3833	5.3833	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-1.4345	-1.4345	3.8066	3.8066	12.4323	90.0	90.0	120.0
A3--Mg--hcp	box	-1.4345	-1.4345	3.8066	3.8066	6.2161	90.0	90.0	120.0
mp-1056079	dynamic	-1.3394	-1.3394	11.8429	2.5799	22.7476	90.0	101.9	90.0
A4--C--dc	static	-0.7902	-0.7902	7.7745	7.7745	7.7745	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.776	-0.776	4.9897	4.9897	4.9897	90.0	90.0	90.0
A5--beta-Sn	static	-0.776	-0.776	9.6624	9.6624	4.9897	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.7386	-0.7386	3.9022	3.9022	3.9022	90.0	90.0	90.0
A5--beta-Sn	static	-0.6834	-0.6834	7.231	7.231	3.8307	90.0	90.0	90.0
A7--alpha-As	box	-0.6128	-0.6128	5.5106	5.5106	13.4294	90.0	90.0	120.0
A4--C--dc	static	-0.6088	-0.6088	8.4853	8.4853	8.4853	90.0	90.0	90.0
A4--C--dc	dynamic	-0.0638	-0.0638	11.524	11.524	11.524	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-0.006	-0.006	7.9506	7.9506	7.9506	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-0.006	-0.006	5.622	5.622	18.3612	90.0	90.0	120.0
A3--Mg--hcp	box	-0.006	-0.006	5.622	5.622	9.1806	90.0	90.0	120.0
A2--W--bcc	dynamic	-0.004	-0.004	6.4917	6.4917	6.4917	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.003	-0.003	5.622	5.622	5.622	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.003	-0.003	10.8869	10.8869	5.622	90.0	90.0	90.0
A6--In--bct	box	-0.002	-0.002	5.622	5.622	8.4603	90.0	90.0	90.0
A5--beta-Sn	static	-0.002	-0.002	10.8628	10.8628	5.8049	90.0	90.0	90.0
A4--C--dc	dynamic	-0.002	-0.002	12.9834	12.9834	12.9834	90.0	90.0	90.0
A5--beta-Sn	static	-0.0018	-0.0018	10.8771	10.8771	6.0	90.0	90.0	90.0
A15--beta-W	dynamic	-0.0007	-0.0007	11.2439	11.2439	11.2439	90.0	90.0	90.0
A6--In--bct	static	-0.0	-0.0	5.8049	5.8049	8.76	90.0	90.0	90.0
A15--beta-W	static	0.0766	0.0766	10.0562	10.0562	10.0562	90.0	90.0	90.0
A5--beta-Sn	box	0.1005	0.1005	8.7801	8.7801	6.1339	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	static	-3.1486	-3.1486	5.7099	5.7099	5.7099	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.1737	-0.1737	12.5881	12.5881	12.5881	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.0468	-0.0468	10.3859	10.3859	10.3859	90.0	90.0	90.0
C1--CaF2--fluorite	static	-0.0352	-0.0352	13.8558	13.8558	13.8558	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	14.876	14.876	14.876	90.0	90.0	90.0
C1--CaF2--fluorite	box	0.0	0.0	13.4064	13.4064	13.4064	90.0	90.0	90.0