× 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.

2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu

Citation: O.R. Deluigi, R.C. Pasianot, F.J. Valencia, A. Caro, D. Farkas, and E.M. Bringa (2021), "Simulations of primary damage in a High Entropy Alloy: Probing enhanced radiation resistance", Acta Materialia, 213, 116951. DOI: 10.1016/j.actamat.2021.116951.

Abstract: High Entropy Alloys (HEA) attract attention as possible radiation resistant materials, a feature observed in some experiments that has been attributed to several unique properties of HEA, in particular to the disorder-induced reduced thermal conductivity and to the peculiar defect properties originating from the chemical complexity. To explore the origin of such behavior we study the early stages (less than 0.1 ns), of radiation damage response of a HEA using molecular dynamics simulations of collision cascades induced by primary knock-on atoms (PKA) with 10, 20 and 40 keV, at room temperature, on an idealized model equiatomic quinary fcc FeNiCrCoCu alloy, the corresponding "Average Atom" (AA) material, and on pure Ni. We include accurate corrections to describe short-range atomic interactions during the cascade. In all cases the average number of defects in the HEA is lower than for pure Ni, which has been previously used to help claiming that HEA is radiation resistant. However, simulated defect evolution during primary damage, including the number of surviving Frenkel Pairs, and the defect cluster size distributions are nearly the same in all cases, within our statistical uncertainty. The number of surviving FP in the alloy is predicted fairly well by analytical models of defect production in pure materials. All of this indicates that the origin of radiation resistance in HEAs as observed in experiments may not be related to a reduction in primary damage due to chemical disorder, but is probably caused by longer-time defect evolution.

Notes: This is a modified version of 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu that adds the ZBL correction at shorter interatomic distances making it suitable for radiation studies.

LAMMPS pair_style eam/alloy (2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1)

See Computed Properties
Notes: This file was provided by Diana Farkas (Virginia Tech) on May 16, 2021 and posted with her permission.
File(s):

FeNiCrCoCu-with-ZBL.eam.alloy

Implementation Information

This page displays computed properties for the 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 implementation of the 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu potential. Computed values for other implementations can be seen by clicking on the links below:

2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1

Diatom Energy vs. Interatomic Spacing

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

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

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

Notes and Disclaimers:

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

Version Information:

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

Download data

Click on plot to load interactive version

2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2021--Deluigi-O-R--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

2021--Deluigi-O-R--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)
A1--Cu--fcc	dynamic	-4.41	-4.41	3.55	3.55	3.55	90.0	90.0	90.0
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
oqmd-1216031	dynamic	-4.4083	-4.4083	2.5043	2.5043	18.7207	90.0	90.0	120.0
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
A2--W--bcc	static	-4.3305	-4.3305	2.9149	2.9149	2.9149	90.0	90.0	90.0
oqmd-1214873	dynamic	-4.3086	-4.3086	6.2088	6.2088	6.2088	90.0	90.0	90.0
oqmd-1214873	box	-4.3064	-4.3064	6.2131	6.2131	6.2131	90.0	90.0	90.0
mp-669382	box	-4.2824	-4.2824	8.0825	8.0825	9.6855	90.0	90.0	120.0
oqmd-594127	box	-4.2815	-4.2815	8.0927	8.0927	9.6564	90.0	90.0	120.0
oqmd-1214784	box	-4.2658	-4.2658	8.8606	8.8606	8.8606	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	-4.1795	-4.1795	8.6234	8.6234	4.63	90.0	90.0	90.0
mp-1193227	box	-4.178	-4.178	8.6282	8.6282	4.6296	90.0	90.0	90.0
oqmd-1214695	static	-4.0948	-4.0948	2.3741	2.3741	8.4553	90.0	90.0	90.0
oqmd-1214695	box	-4.0872	-4.0872	2.3819	2.3819	8.4006	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	3.3475	90.0	90.0	90.0
A5--beta-Sn	static	-3.9555	-3.9555	4.4892	4.4892	2.3861	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
A7--alpha-As	box	-2.932	-2.932	3.2947	3.2947	9.7731	90.0	90.0	120.0
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	7.9125	7.9125	7.9125	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	-0.0028	-0.0028	5.595	5.595	18.2732	90.0	90.0	120.0
A3--Mg--hcp	box	-0.0028	-0.0028	5.595	5.595	9.1366	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	6.4605	6.4605	6.4605	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-0.0014	-0.0014	5.595	5.595	5.595	90.0	90.0	90.0
A5--beta-Sn	static	-0.0009	-0.0009	10.7888	10.7888	5.9387	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.0009	-0.0009	10.7808	10.7808	5.9971	90.0	90.0	90.0
A4--C--dc	dynamic	-0.0009	-0.0009	12.9211	12.9211	12.9211	90.0	90.0	90.0
A7--alpha-As	dynamic	-0.0007	-0.0007	7.7427	7.7427	27.6069	90.0	90.0	120.0
A15--beta-W	dynamic	-0.0004	-0.0004	11.19	11.19	11.19	90.0	90.0	90.0
A3'--alpha-La--double-hcp	box	0.0591	0.0591	5.1674	5.1674	16.8767	90.0	90.0	120.0
A3--Mg--hcp	box	0.0591	0.0591	5.1674	5.1674	8.4383	90.0	90.0	120.0
A1--Cu--fcc	dynamic	0.0591	0.0591	7.3078	7.3078	7.3078	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	-3.6155	-3.6155	5.4809	5.4809	5.4809	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	-0.0	-0.0	13.3953	13.3953	13.3953	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	14.8662	14.8662	14.8662	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	-4.1987	-4.1987	12.3129	12.371	4.5913	90.0	90.0	90.0
mp-1226444	box	-4.1896	-4.1896	12.3584	12.4597	4.5758	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	dynamic	-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	13.035	13.035	13.035	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

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

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	-3.4062	-3.4062	5.4707	5.4707	5.4707	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	10.0742	10.0742	10.0742	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	static	-0.0641	-0.0641	12.2018	12.2018	12.2018	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	-0.289	-0.289	11.7624	11.7624	11.7624	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	static	-0.2131	-0.2131	11.7559	11.7559	11.7559	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	box	-3.6535	-3.6535	5.5005	5.5005	5.5005	90.0	90.0	90.0
oqmd-1232456	box	-2.9513	-2.9513	4.9525	4.9525	3.9794	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

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	-3.7635	-3.7635	6.103	6.103	12.045	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	-4.3494	-4.3494	2.4948	2.4948	8.3436	90.0	90.0	120.0
mp-1226209	box	-4.3465	-4.3465	2.4958	2.4958	8.3331	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	static	-4.1482	-4.1482	4.6138	4.6138	4.6138	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0004	-0.0004	11.19	11.19	11.19	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0003	-0.0003	7.9967	7.9967	7.9967	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0002	-0.0002	13.0586	13.0586	13.0586	90.0	90.0	90.0
A15--Cr3Si	static	0.0022	0.0022	9.736	9.736	9.736	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	box	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	dynamic	-0.3367	-0.3367	11.6506	11.6506	11.6506	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	11.19	11.19	11.19	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

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	static	-0.2252	-0.2252	9.4518	9.4518	9.4518	90.0	90.0	90.0
D0_3--BiF3	static	-0.1916	-0.1916	11.7286	11.7286	11.7286	90.0	90.0	90.0
L1_2--AuCu3	static	-0.1583	-0.1583	7.502	7.502	7.502	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0004	-0.0004	11.19	11.19	11.19	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
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	dynamic	-4.4103	-4.4103	2.4948	2.4948	8.3358	90.0	90.0	120.0
mp-1226559	box	-4.41	-4.41	2.4947	2.4947	8.3357	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	11.19	11.19	11.19	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0002	-0.0002	8.0038	8.0038	8.0038	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0001	-0.0001	13.0702	13.0702	13.0702	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	-4.2062	-4.2062	8.7259	8.7259	4.6034	90.0	90.0	90.0
mp-1227307	box	-4.2003	-4.2003	8.7554	8.7554	4.5919	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	static	-3.6176	-3.6176	5.245	5.245	4.8788	90.0	90.0	90.0
mp-1096987	box	-3.5951	-3.5951	5.2785	5.2785	4.8254	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	static	-157.9559	-157.9559	1.8961	1.8961	1.8961	90.0	90.0	90.0
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	-2.4158	-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	5.7191	90.0	90.0	90.0
L1_0--AuCu	static	-0.0	-0.0	6.0186	6.0186	7.8822	90.0	90.0	90.0
L1_0--AuCu	box	-0.0	-0.0	6.0187	6.0187	7.882	90.0	90.0	90.0
B2--CsCl	static	-0.0	-0.0	6.6977	6.6977	6.6977	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-0.0	-0.0	11.6007	11.6007	11.6007	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.0	-0.0	13.3953	13.3953	13.3953	90.0	90.0	90.0
B2--CsCl	dynamic	0.0	0.0	8.5628	8.5628	8.5628	90.0	90.0	90.0
L1_0--AuCu	dynamic	0.0	0.0	7.2884	7.2884	10.9454	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	dynamic	0.0	0.0	15.1752	15.1752	15.1752	90.0	90.0	90.0
B1--NaCl--rock-salt	dynamic	0.0	0.0	13.1675	13.1675	13.1675	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	box	-4.0348	-4.0348	6.6644	6.6644	6.6644	90.0	90.0	90.0
C1--CaF2--fluorite	static	-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	-0.0	-0.0	13.3953	13.3953	13.3953	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	0.0	0.0	14.8662	14.8662	14.8662	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	13.179	13.179	13.179	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	-0.0	-0.0	13.3952	13.3952	13.3952	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.6633	14.6633	14.6633	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	0.0409	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	-4.2447	-4.2447	4.9916	4.9916	4.0567	90.0	90.0	120.0
mp-1025503	box	-4.2423	-4.2423	4.9926	4.9926	4.0484	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	8.37	8.37	8.37	90.0	90.0	90.0
L1_2--AuCu3	static	-0.1967	-0.1967	6.5239	6.5239	6.5239	90.0	90.0	90.0
D0_3--BiF3	box	-0.0976	-0.0976	9.9841	9.9841	9.9841	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

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	box	-4.3564	-4.3564	10.0024	10.0066	10.0078	120.0	90.0	120.0
mp-1012640	dynamic	-4.3506	-4.3506	4.3266	4.0991	5.001	90.0	90.1	90.0
mp-1012640	box	-4.348	-4.348	4.3251	4.0957	5.0007	90.0	90.1	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

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	static	-174.8053	-174.8053	1.8965	1.8965	1.8965	90.0	90.0	90.0
L1_0--AuCu	dynamic	-3.9806	-3.9806	5.1588	5.1588	6.8235	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	-3.4649	-3.4649	4.8076	4.8076	4.8076	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	-2.4227	-2.4227	5.4965	5.4965	5.4965	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	box	-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
B2--CsCl	dynamic	-0.0028	-0.0028	6.4924	6.4924	6.4924	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.0028	-0.0028	5.9678	5.9678	7.4313	90.0	90.0	90.0
L1_0--AuCu	static	-0.0028	-0.0028	5.8336	5.8336	7.6415	90.0	90.0	90.0
L1_0--AuCu	box	-0.0028	-0.0028	5.8347	5.8347	7.6398	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

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

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	box	-0.2416	-0.2416	11.4971	11.4971	11.4971	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	box	-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

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	box	-0.3007	-0.3007	10.0277	10.0277	10.0277	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	box	-4.3109	-4.3109	2.9106	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	5.3456	5.3456	5.3456	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.4241	-0.4241	5.6295	5.6295	6.3599	90.0	90.0	90.0
B2--CsCl	dynamic	-0.4231	-0.4231	5.884	5.884	5.884	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
B3--ZnS--cubic-zinc-blende	dynamic	1.2159	1.2159	8.3966	8.3966	8.3966	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)
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	-3.4956	-3.4956	5.5085	5.5085	5.5085	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.3429	-0.3429	11.8933	11.8933	11.8933	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	2.0488	2.0488	8.2167	8.2167	8.2167	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	-0.2671	-0.2671	11.8921	11.8921	11.8921	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	4.1594	4.1594	2.725	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	11.2997	11.2997	11.2997	90.0	90.0	90.0
L1_2--AuCu3	dynamic	-0.0012	-0.0012	8.0448	8.0448	8.0448	90.0	90.0	90.0
D0_3--BiF3	dynamic	-0.0008	-0.0008	13.1372	13.1372	13.1372	90.0	90.0	90.0
A15--Cr3Si	static	0.2937	0.2937	9.159	9.159	9.159	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	3.4813	3.4813	6.8131	6.8131	6.8131	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	-0.0025	-0.0025	11.9843	11.9843	11.9843	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	static	-145.4752	-145.4752	1.9299	1.9299	1.9299	90.0	90.0	90.0
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-1219805	dynamic	-4.4147	-4.4147	4.1416	2.4909	4.3163	90.0	90.0	90.0
oqmd-1219805	box	-4.4144	-4.4144	4.1417	2.4856	4.324	90.0	90.0	90.0
oqmd-1228970	dynamic	-4.4141	-4.4141	2.4905	2.4905	4.134	90.0	90.0	120.0
mp-1226063	static	-4.345	-4.345	2.5439	4.2781	4.2677	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	-2.4605	-2.4605	5.5428	5.5428	5.5428	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	-3.6638	-3.6638	5.5083	5.5083	5.5083	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
mp-1183785	dynamic	-4.4203	-4.4203	4.9737	4.9737	4.0949	90.0	90.0	120.0
oqmd-318790	box	-4.4202	-4.4202	4.9742	4.9742	4.095	90.0	90.0	120.0
mp-1183785	box	-4.4202	-4.4202	4.9733	4.9733	4.0947	90.0	90.0	120.0
D0_3--BiF3	static	-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
A15--Cr3Si	dynamic	0.0015	0.0015	10.4311	10.4311	10.4311	90.0	90.0	90.0
D0_3--BiF3	static	0.0068	0.0068	11.9976	11.9976	11.9976	90.0	90.0	90.0
L1_2--AuCu3	dynamic	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:

10.129	4.946	4.946	-0.0	-0.0	-0.0
4.946	10.129	4.946	-0.0	-0.0	-0.0
4.946	4.946	10.129	-0.0	-0.0	-0.0
-0.0	-0.0	-0.0	5.184	-0.0	-0.0
-0.0	-0.0	-0.0	-0.0	5.184	0.0
-0.0	-0.0	-0.0	0.0	0.0	5.184

Free Surface Formation Energy Predictions

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

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

Notes and Disclaimers:

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

Version Information:

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

Composition:

Prototype:

a₀:

Download raw data

Surface	γ_fs (mJ/m²)
(111)	1561.66
(332)	1774.1
(322)	1801.57
(100)	1874.07
(221)	1874.62
(211)	1928.74
(331)	1963.13
(311)	2024.83
(110)	2046.97
(321)	2053.08
(310)	2131.05
(320)	2149.94
(210)	2173.42

Point Defect Formation Energy Predictions

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

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

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

Notes and Disclaimers:

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

Composition:

Prototype:

a₀:

Download raw data

Point Defect	E_f (eV)	p₁₁ (eV)	p₂₂ (eV)	p₃₃ (eV)	p₁₂ (eV)	p₁₃ (eV)	p₂₃ (eV)
vacancy	1.336	-5.979	-5.979	-5.979	-0.0	-0.0	0.0
1nn divacancy	2.615	-11.834	-10.933	-10.933	-0.0	-0.0	-0.257
2nn divacancy	2.833	-11.988	-11.988	-12.302	-0.0	0.0	0.0
100 dumbbell	5.566	32.25	32.25	27.298	-0.0	0.0	0.0
octahedral interstitial	5.676	34.846	34.846	34.846	-0.0	0.0	0.0
crowdion interstitial	5.828	29.67	29.67	31.603	19.545	0.0	0.0
110 dumbbell	5.838	31.983	29.589	29.589	-0.0	-0.0	19.369
111 dumbbell	6.413	34.036	34.036	34.036	3.613	3.613	3.613

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	static	-112.7455	-112.7455	1.9468	1.9468	1.9468	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-4.2	-4.2	3.53	3.53	3.53	90.0	90.0	90.0
A3--Mg--hcp	dynamic	-4.1976	-4.1976	2.4959	2.4959	3.972	90.0	90.0	120.0
A3--Mg--hcp	box	-4.1976	-4.1976	2.496	2.496	3.972	90.0	90.0	120.0
A3'--alpha-La--double-hcp	dynamic	-4.1973	-4.1973	2.494	2.494	8.0724	90.0	90.0	120.0
oqmd-1216032	dynamic	-4.1973	-4.1973	2.4945	2.4945	18.0651	90.0	90.0	120.0
oqmd-1216032	box	-4.1963	-4.1963	2.4937	2.4937	18.1015	90.0	90.0	120.0
mp-1059289	box	-4.1695	-4.1695	2.4198	4.4297	4.0967	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-1214874	dynamic	-4.1111	-4.1111	6.1452	6.1452	6.1452	90.0	90.0	90.0
oqmd-691775	static	-4.1108	-4.1108	2.4959	2.4959	6.2439	90.0	90.0	120.0
oqmd-1214874	box	-4.1097	-4.1097	6.1472	6.1472	6.1472	90.0	90.0	90.0
oqmd-1214785	dynamic	-4.0885	-4.0885	8.7553	8.7553	8.7553	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	box	-4.0815	-4.0815	8.7769	8.7769	8.7769	90.0	90.0	90.0
mp-1192789	dynamic	-4.0458	-4.0458	8.5483	8.5483	4.6189	90.0	90.0	90.0
mp-1192789	box	-4.0258	-4.0258	8.5989	8.5989	4.6026	90.0	90.0	90.0
oqmd-631035	box	-4.0101	-4.0101	8.5877	8.5877	4.6102	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	box	-3.4947	-3.4947	2.3439	2.3439	2.3439	90.0	90.0	90.0
A7--alpha-As	box	-3.0227	-3.0227	3.2889	3.2889	9.7936	90.0	90.0	120.0
A4--C--dc	static	-2.4786	-2.4786	5.4005	5.4005	5.4005	90.0	90.0	90.0
A4--C--dc	static	-0.2847	-0.2847	3.8777	3.8777	3.8777	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	-3.3981	-3.3981	5.4635	5.4635	5.4635	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.0003	-0.0003	13.0562	13.0562	13.0562	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

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	box	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	-1.7574	-1.7574	10.9908	10.9908	10.9908	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)
oqmd-426579	static	-4.0198	-4.0198	6.8886	6.8886	8.9431	90.0	90.0	120.0
oqmd-426579	box	-4.0079	-4.0079	6.9017	6.9017	8.9323	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)
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	box	-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

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	-3.6371	-3.6371	5.4727	5.4727	5.4727	90.0	90.0	90.0
oqmd-1232523	box	-2.9365	-2.9365	5.2226	5.2226	3.6917	90.0	90.0	90.0
oqmd-1238640	static	-1.6464	-1.6464	11.0636	11.0636	11.0636	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
L1_2--AuCu3	static	-0.0	-0.0	8.1364	8.1364	8.1364	90.0	90.0	90.0
D0_3--BiF3	static	-0.0	-0.0	13.2868	13.2868	13.2868	90.0	90.0	90.0
D0_3--BiF3	dynamic	0.0	0.0	14.4852	14.4852	14.4852	90.0	90.0	90.0
L1_2--AuCu3	dynamic	0.0	0.0	9.7574	9.7574	9.7574	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)
mp-1017511	dynamic	-4.2441	-4.2441	3.5603	3.5603	7.0236	90.0	90.0	90.0
oqmd-318728	dynamic	-4.2415	-4.2415	5.0158	5.0158	4.0433	90.0	90.0	120.0
oqmd-318728	box	-4.2414	-4.2414	5.0165	5.0165	4.0464	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	box	-0.1809	-0.1809	9.3859	9.3859	9.3859	90.0	90.0	90.0
L1_2--AuCu3	static	-0.1704	-0.1704	5.9862	5.9862	5.9862	90.0	90.0	90.0
A15--Cr3Si	static	-0.1227	-0.1227	9.5522	9.5522	9.5522	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

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
oqmd-302544	dynamic	-4.2621	-4.2621	3.5261	3.5261	7.0506	90.0	90.0	90.0
oqmd-320374	dynamic	-4.2554	-4.2554	4.9845	4.9845	3.984	90.0	90.0	120.0
oqmd-320374	box	-4.2338	-4.2338	5.0122	5.0122	3.9905	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

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	static	-127.9898	-127.9898	1.9291	1.9291	1.9291	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-27.2824	-27.2824	2.8848	2.8848	2.8848	90.0	90.0	90.0
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	-3.372	-3.372	4.8282	4.8282	4.8282	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-2.5229	-2.5229	5.3731	5.3731	5.3731	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	static	-0.6649	-0.6649	7.6358	7.6358	7.6358	90.0	90.0	90.0
B1--NaCl--rock-salt	static	-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	box	-0.0005	-0.0005	5.8651	5.8651	7.6844	90.0	90.0	90.0
L1_0--AuCu	dynamic	-0.0005	-0.0005	6.0144	6.0144	7.45	90.0	90.0	90.0
L1_0--AuCu	static	-0.0005	-0.0005	5.868	5.868	7.68	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	11.307	11.307	11.307	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

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	-3.2744	-3.2744	5.4626	5.4626	5.4626	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	static	-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

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	13.0634	13.0634	13.0634	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	box	-1.0153	-1.0153	8.185	8.185	8.185	90.0	90.0	90.0
L1_2--AuCu3	box	-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	static	-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	13.0	13.0	13.0	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	box	-0.2523	-0.2523	10.5876	10.5876	10.5876	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	-4.2906	-4.2906	4.0781	2.5279	4.3469	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	box	-4.2759	-4.2759	4.0861	2.5744	4.2889	90.0	90.0	90.0
oqmd-1229015	dynamic	-4.2743	-4.2743	2.5292	2.5292	4.0721	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	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
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	6.6125	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

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	-3.5055	-3.5055	5.4682	5.4682	5.4682	90.0	90.0	90.0
oqmd-1240426	static	-0.4849	-0.4849	8.6387	8.6387	8.6387	90.0	90.0	90.0
C1--CaF2--fluorite	dynamic	-0.366	-0.366	11.7598	11.7598	11.7598	90.0	90.0	90.0
C1--CaF2--fluorite	box	-0.3642	-0.3642	10.8731	10.8731	10.8731	90.0	90.0	90.0
C1--CaF2--fluorite	static	2.1016	2.1016	8.7494	8.7494	8.7494	90.0	90.0	90.0
oqmd-1240426	box	2.9326	2.9326	14.3272	14.3272	14.3272	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	dynamic	-0.2918	-0.2918	11.7223	11.7223	11.7223	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	-0.0	-0.0	13.3952	13.3952	13.3952	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0	0.0	14.6657	14.6657	14.6657	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	-4.3414	-4.3414	5.0658	5.0658	4.0916	90.0	90.0	120.0
oqmd-321526	box	-4.3412	-4.3412	5.0679	5.0679	4.0927	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	7.9729	7.9729	7.9729	90.0	90.0	90.0
D0_3--BiF3	static	-0.0065	-0.0065	13.0197	13.0197	13.0197	90.0	90.0	90.0
A15--Cr3Si	dynamic	-0.0019	-0.0019	11.2997	11.2997	11.2997	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
L1_2--AuCu3	dynamic	0.9941	0.9941	5.9423	5.9423	5.9423	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	9.6245	9.6245	9.6245	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	20.3519	90.0	90.0	90.0
mp-1226230	box	-4.2774	-4.2774	2.9264	3.9723	19.8184	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	-3.6013	-3.6013	5.4473	5.4473	5.4473	90.0	90.0	90.0
oqmd-959986	static	-3.5905	-3.5905	5.4666	5.4666	5.4666	90.0	90.0	90.0
oqmd-958168	static	-3.5278	-3.5278	5.5702	5.5702	5.5702	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	10.0556	10.0556	10.0556	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	dynamic	0.0037	0.0037	12.1489	12.1489	12.1489	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	static	-103.4186	-103.4186	1.9816	1.9816	1.9816	90.0	90.0	90.0
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	-4.3133	-4.3133	3.9959	2.489	4.3108	90.0	90.0	90.0
oqmd-1229037	dynamic	-4.3126	-4.3126	2.4863	2.4863	3.9919	90.0	90.0	120.0
oqmd-1219872	box	-4.3119	-4.3119	4.0027	2.4733	4.3356	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
B3--ZnS--cubic-zinc-blende	static	-2.5185	-2.5185	5.4379	5.4379	5.4379	90.0	90.0	90.0
B3--ZnS--cubic-zinc-blende	static	-0.26	-0.26	3.8599	3.8599	3.8599	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	-3.7037	-3.7037	5.4309	5.4309	5.4309	90.0	90.0	90.0
oqmd-1238639	static	-1.6091	-1.6091	11.1203	11.1203	11.1203	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	-4.3713	-4.3713	4.9717	4.9717	4.0079	90.0	90.0	120.0
oqmd-323628	box	-4.371	-4.371	4.9726	4.9726	4.009	90.0	90.0	120.0
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
A15--Cr3Si	dynamic	0.0015	0.0015	10.4311	10.4311	10.4311	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	static	-143.5209	-143.5209	1.9207	1.9207	1.9207	90.0	90.0	90.0
A4--C--dc	static	-32.068	-32.068	2.9184	2.9184	2.9184	90.0	90.0	90.0
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	dynamic	-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	-4.4166	-4.4166	3.4498	3.4498	1.9492	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	-3.4781	-3.4781	8.0821	2.4389	2.4945	90.0	90.1	90.0
A6--In--bct	static	-3.4619	-3.4619	3.1971	3.1971	2.5327	90.0	90.0	90.0
oqmd-1214876	static	-3.431	-3.431	6.288	6.288	6.288	90.0	90.0	90.0
oqmd-1214787	box	-3.4306	-3.4306	8.9938	8.9938	8.9938	90.0	90.0	90.0
oqmd-1214876	box	-3.4289	-3.4289	6.2855	6.2855	6.2855	90.0	90.0	90.0
oqmd-1215054	box	-3.4234	-3.4234	4.3093	9.0678	2.5321	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-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	24.8058	90.0	90.0	120.0
mp-1120774	dynamic	-3.3937	-3.3937	2.5583	2.5583	24.803	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	dynamic	-3.2817	-3.2817	2.4376	2.4376	2.4376	90.0	90.0	90.0
oqmd-1277912	box	-3.2743	-3.2743	11.5501	11.5501	11.5501	90.0	90.0	90.0
A7--alpha-As	dynamic	-3.1115	-3.1115	2.5459	2.5459	20.8358	90.0	90.0	120.0
A7--alpha-As	box	-2.8791	-2.8791	3.3639	3.3639	11.2456	90.0	90.0	120.0
A4--C--dc	static	-2.5107	-2.5107	5.4715	5.4715	5.4715	90.0	90.0	90.0
A15--beta-W	static	-2.4566	-2.4566	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
A5--beta-Sn	static	-1.7214	-1.7214	7.4419	7.4419	2.4261	90.0	90.0	90.0
A1--Cu--fcc	dynamic	-1.4345	-1.4345	5.3834	5.3834	5.3834	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	6.2162	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
A4--C--dc	dynamic	-0.0638	-0.0638	11.524	11.524	11.524	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	dynamic	-0.006	-0.006	5.622	5.622	9.1806	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-0.006	-0.006	7.9506	7.9506	7.9506	90.0	90.0	90.0
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	static	-0.002	-0.002	10.8417	10.8417	5.9611	90.0	90.0	90.0
A5--beta-Sn	dynamic	-0.002	-0.002	10.8344	10.8344	6.0139	90.0	90.0	90.0
A4--C--dc	dynamic	-0.002	-0.002	12.9833	12.9833	12.9833	90.0	90.0	90.0
A6--In--bct	box	-0.002	-0.002	5.622	5.622	8.4536	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
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	8.7939	8.7939	6.0542	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

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	-3.8459	-3.8459	5.6107	5.6107	5.6107	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.1214	-0.1214	12.5934	12.5934	12.5934	90.0	90.0	90.0
L2_1--AlCu2Mn--heusler	box	-0.0354	-0.0354	10.3887	10.3887	10.3887	90.0	90.0	90.0