single crystal automated refinement (scar): a data-driven
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doi.org/10.26434/chemrxiv.7580021.v1
Single Crystal Automated Refinement (SCAR): A Data-Driven Method forSolving Inorganic StructuresGayatri Viswanathan, Anton Oliynyk, Erin Antono, Julia Ling, Bryce Meredig, Jakoah Brgoch
Submitted date: 11/01/2019 • Posted date: 14/01/2019Licence: CC BY-NC-ND 4.0Citation information: Viswanathan, Gayatri; Oliynyk, Anton; Antono, Erin; Ling, Julia; Meredig, Bryce; Brgoch,Jakoah (2019): Single Crystal Automated Refinement (SCAR): A Data-Driven Method for Solving InorganicStructures. ChemRxiv. Preprint.
Single crystal diffraction is one of the most common experimental techniques in chemistry for determining acrystal structure. However, the process of crystal structure solution and refinement is not alwaysstraightforward. Methods to simplify and rationalize the path to the most optimal crystal structure model havebeen incorporated into various data processing and crystal structure solution software, with the focusgenerally on aiding macromolecular or protein structure solution. In this work, we propose a new method thatuses single crystal data to solve the crystal structures of inorganic, extended solids called “Single CrystalAutomated Refinement (SCAR).” The approach was developed using data mining and machine-learningmethods and considers several structural features common in inorganic solids, like atom assignment basedon physically reasonable distances, atomic statistical mixing, and crystallographic site deficiency. The outputis a tree of possible solutions for the data set with a corresponding fit score indicating the most reasonablecrystal structure. Here, the foundation for SCAR is presented followed by the implementation of SCAR to solvetwo newly synthesized and previously unreported phases, ZrAu0.5Os0.5 and Nd4Mn2AuGe4. The structuresolutions are found to be comparable with manually solving the data set, including the same refined mixedoccupancies and atomic deficiency, supporting the validity of this automatic structure solution method. Theproposed SCAR program is thusly verified to be a fast and reliable assistant in solving even complex singlecrystal diffraction data for extended inorganic solids.
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download fileview on ChemRxivSingle Crystal Automated Refinement.pdf (1.73 MiB)
download fileview on ChemRxivSupportingInformation_SCAR.pdf (1.20 MiB)
download fileview on ChemRxivFigure-S4-optimization_graph-Zr-Au-Os.pdf (71.28 KiB)
download fileview on ChemRxivFigure-S6-optimization_graph-Nd-Mn-Au-Ge.pdf (148.70 KiB)
Single Crystal Automated Refinement (SCAR):
A Data-Driven Method for Solving Inorganic Structures
Gayatri Viswanathan,† Anton O. Oliynyk,*,† Erin Antono,‡ Julia Ling,‡ Bryce Meredig,‡
Jakoah Brgoch*,†
† Department of Chemistry, University of Houston, Houston, TX 77204 USA
‡ Citrine Informatics, Redwood City, CA 94063 USA
Abstract
Single crystal diffraction is one of the most common experimental techniques in chemistry for
determining a crystal structure. However, the process of crystal structure solution and refinement
is not always straightforward. Methods to simplify and rationalize the path to the most optimal
crystal structure model have been incorporated into various data processing and crystal structure
solution software, with the focus generally on aiding macromolecular or protein structure solution.
In this work, we propose a new method that uses single crystal data to solve the crystal structures
of inorganic, extended solids called “Single Crystal Automated Refinement (SCAR).” The
approach was developed using data mining and machine-learning methods and considers several
structural features common in inorganic solids, like atom assignment based on physically
reasonable distances, atomic statistical mixing, and crystallographic site deficiency. The output is
a tree of possible solutions for the data set with a corresponding fit score indicating the most
reasonable crystal structure. Here, the foundation for SCAR is presented followed by the
implementation of SCAR to solve two newly synthesized and previously unreported phases,
ZrAu0.5Os0.5 and Nd4Mn2AuGe4. The structure solutions are found to be comparable with manually
solving the data set, including the same refined mixed occupancies and atomic deficiency,
supporting the validity of this automatic structure solution method. The proposed SCAR program
is thusly verified to be a fast and reliable assistant in solving even complex single crystal diffraction
data for extended inorganic solids.
1. Introduction
X-ray diffraction1 has become an essential characterization method to determine the crystal
structures of compounds ranging from organic molecules to inorganic solids.2 X-ray
crystallography has helped researchers determine typical radii of atoms, understand chemical
bonds, and confirm existing theories about solid-state structures.3 Indeed, single crystal diffraction
has become one of the most used experimental techniques in most sub-disciplines of chemistry
from early materials characterization to modern drug design.4–6
Single crystal structures are solved by first collecting and integrating the data using
conventional programs available in instrument software packages. The typical outputs include the
corrected intensity, symmetry, and proposed lattice parameters. After that, with the help of well-
established programs, the space group is selected, and an initial structure solution with the guessed
phases is proposed. The last and most important step is the crystal structure refinement where the
observed electron density map is matched with a proposed model. Given the increasing prevalence
of single crystal diffraction, there have been numerous attempts to simplify the refinement process
and rationalize the path to the most optimal crystal structure solution by developing single crystal
diffraction data processing software. For example, AMoRe was the first automated package for
molecular refinement introduced by Jorge Navaza in 1994.7 This program is still used to study
complexes formed from previously determined proteins because the algorithms used in AMoRe
are considered some of the best available in the field of macromolecular structure determination.
Other programs have since been developed for more general crystallography like the Bruker AXS
Autostructure™ software for automated X-ray structure determination, which was introduced as a
part of the APEX program package in 2005.8 The combination of algorithms in this software allows
structure refinement of organic, inorganic, and mineral crystal structures, including peptide and
even small protein structures. Another example of automated refinement strategy is ExCoR
(Extensive Combinatorial Refinement) that reveals complex interactions among refinement
algorithms and searches for higher quality structure models by permutation of traditional
refinement strategies.9 This approach has been successfully tested on polymer and macromolecular
structures to identify errors,10 alternate conformers by generating multiple models and modeling
main-chain conformers.11 Continuing with macromolecular structure determination, the PHENIX
(Python-based Hierarchical Environment for Integrated Xtallography) software suite provides a
number of refinement options for X-ray and neutron single crystal diffraction data.12 The PHENIX
software was subsequently integrated into the Rosetta structure modeling software suite to focus
on the analysis of protein structures and macromolecular complexes.13 Finally, ELVES is an
automated structure determination method developed specifically to deal with protein and organic
molecules. ELVES automates the analysis of crystallographic data without human intervention.14
With this survey of previously reported automated structure solution and refinement programs, it
is clear these approaches focus primarily on solving the crystal structure of organic molecules,
proteins, and macromolecules due to their well described chemical bonding and ordered crystal
structures.
In the current study, we present a new approach for automatically solving the single crystal
structures of extended inorganic solid through a program called, Single Crystal Automated
Refinement (SCAR). This method solves crystal structures using a unique approach that includes
atom assignment based on physically reasonable distances, rather than solely based on electron
density. SCAR also considers atomic statistical mixing and the possibility of crystallographic site
deficiency, i.e., vacancies, to arrive at the final crystal structure. This solution process specifically
makes use of data mining and machine learning models that have been trained on the data of known
crystal structures to predict the bond lengths, and data mining models for probability of site mixing
and partial occupancy. The program creates a tree of different crystal structure options (graphically
visualized); each with an associated fit score so that the relative fits of different possible structures
can also be systematically compared. In this paper, we first introduce the methodology behind
SCAR. We then showcase the capabilities of this new method by synthesizing two inorganic crystal
structures, Nd4Mn2AuGe4 and ZrAu0.5Os0.5, and solving their crystal structure manually (the
traditional approach) and automatically (with SCAR). The resulting crystal structure solutions are
indistinguishable, which supports the effectiveness of using SCAR as an aid for solving crystal
structures ranging from relatively simple cubic phases to complex inorganic solids.
2. Methodology
2.1 SCAR Method Development
The optimization model is built in python; it uses the SHELXTL software package15 to
perform single crystal diffraction data refinement and uses graphviz16 to visualize the optimization
process. The automated refinement process requires only two input files, the *.ins (instruction file)
and *.hkl (observed data) files, which are generated by SHELXTL once data correction,
preprocessing and merging are completed. Similar to previously developed automated refinement
methods, this algorithm also requires the approximate elemental composition of the structure. In
most cases, simply listing the elements and the nominal stoichiometry expected in the structure is
sufficient. The actual stoichiometry is not required; however, the option to have rigid boundaries
could be incorporated to penalize large deviations from the nominal composition. The algorithm
then uses direct methods (TREF command in the *.ins file) to propose an initial structure model
with the ensuing step-by-step refinement occurring based on the expected interatomic distances as
well as the conventional R-factor (R1 score), which quantifies the agreement between experimental
diffraction data and the values calculated from the crystallographic model. The typical refinement
steps of SCAR are shown in Figure 1. The behavior of the optimization algorithm can be controlled
through a number of parameters. For example, one such parameter, score_weighting, adjusts the
tradeoff between R1 score and bond length score when evaluating the quality of a given structure.
The parameters can all be modified from their default values based on an expert user’s evaluation
of the SCAR results. The source code for the program, along with installation and usage
instructions can be found on Github (https://github.com/CitrineInformatics/crystal-refinement).
The crystal structure refinement is, by default, principally guided based on a combination
of both the R1 value and expected interatomic distances; however, this can lead to incorrect
structure solutions. Therefore, SCAR augments the structure solution process by enumerating
multiple solution paths in a tree structure to reduce the probability of erroneous crystal structure
solutions. For example, in a complex, polyatomic crystal structure there are many possible
permutations of assigning the atoms to each crystallographic site. While some assignments can be
immediately ruled out due to unrealistic interatomic distances, poor refinement statistics, or just
based on chemical intuition, there are often multiple feasible options. In this case, SCAR will
simultaneously explore multiple branching paths. As the optimization continues and more paths
are generated, the paths are pruned based on bond length agreement and the R1 value. Using a
similar process, the optimizer also explores site mixing and partial occupancy at each
crystallographic site. These parameters are usually challenging for scientists to explore during
manual refinements because of the sheer number of possible options; however, the automated
process can quickly examine all possibilities with little additional effort. At the end of the
optimization, the program presents the user with a set of most likely solutions, along with the best
path.
Figure 1. Single crystal refinement process fused
for structure solution by the Single Crystal
Automated Refinement (SCAR) method.
2.2 Synthesis
To experimentally validate SCAR, including testing the mixing/deficiency refinement
capabilities, two compounds were synthesized. ZrAu0.5Os0.5 was selected because it should form
a simple crystal structure and contain Au/Os atomic mixing, whereas Nd4Mn2AuGe4 was selected
because it is a complex inorganic solid that is predicted to contain gold deficiency. The starting
materials were freshly filed Nd pieces (99.9%, Hefa), Mn powder (99.95%, Alfa Aesar), Au shot
(99.999%, Materion), Ge ingot (99.9999%, Alfa Aesar), Os powder (99.95%, Alfa Aesar), and Zr
sponge (99.5%, Alfa Aesar). Mixtures with the nominal composition “Nd4Mn2AuGe4” and
“ZrAu0.5Os0.5” were prepared from the elements (0.2 g total mass) by first cold-pressing into pellets
(6 mm diameter) and then melting two times in a Centorr arc furnace on a water-cooled copper
hearth under an argon atmosphere. The weight loss after arc melting was less than 1%. The arc
melted ZrAu0.5Os0.5 and Nd4Mn2AuGe4 ingots were each sealed in evacuated fused-silica tubes
and annealed at 800˚C for one week, followed by quenching in cold water; this route led to the
best sample crystallinity. Varying the annealing time and temperature did not produce to any
discernable changes in the product’s crystal quality. The annealed samples were crushed and
ground into a fine powder for analysis by powder X-ray diffraction, which was collected on a
PanAnalytical X’Pert powder diffractometer (Cu Kα radiation, 1.54183 Å). A qualitative analysis
of these data was accomplished by comparing the experimental diffractograms to the calculated
powder patterns generated based on the crystal structure manually refined from single crystal
diffraction experiment.
2.4 Crystal Structure Determination
Sufficiently large single crystals of Nd4Mn2AuGe4 and ZrAu0.5Os0.5, which were both gray
and irregularly shaped, were manually picked from the crushed ingot using an optical microscope
for analysis by single crystal diffraction. Intensity data were collected on a Bruker D8 X-ray
diffractometer equipped with SMART APEX II CCD area detector and a Mo Kα radiation source.
Face-indexed numerical absorption corrections were applied. Structure solution and refinement
were carried out using the SHELXTL program package (version 6.12).15 The crystal structures of
both compounds were manually-refined, i.e., following conventional refinement approaches, as
well as refined using SCAR.
ZrAu0.5Os0.5 single crystal data was analyzed and the centrosymmetric cubic space group
𝑃𝑚3̅𝑚 was chosen based on Laue symmetry, systematic absences, and intensity statistics. Direct
methods revealed the initial atomic positions corresponding to the CsCl-type structure (Figure 2).
Crystal data and further details are included in Table 1. The final positional and displacement
parameters are found in Table 2, and selected interatomic distances are given in Table 3. The
centrosymmetric monoclinic space group C2/m was chosen for Nd4Mn2AuGe4 based on Laue
symmetry, systematic absences, and intensity statistics. Direct methods revealed the initial atomic
positions corresponding to the Ho4Ni2InGe4-type structure (Figure 3).17 Atomic coordinates were
standardized with use the of the program STRUCTURE TIDY.18 The manual structure refinements
of Nd4Mn2AuGe4 were not straightforward, because the displacement parameters for the Au site
were consistently larger compared to other sites. Successive manual refinements indicated partial
occupancy or 0.627(7) for the Au site, in contrast to full occupancies for the remaining sites. This
partial occupancy was also identified using SCAR. The idealized formula Nd4Mn2AuGe4 will be
used in the subsequent discussion, but the nonstoichiometric formula Nd4Mn2Au1-xGe4 is
preserved in the crystallographic tables. Crystal data and further crystal structure details are
included in Table 4. The refined atomic positions and displacement parameters are listed in Table
5, and selected interatomic distances are given in Table 6.
Figure 2. Structure of ZrAu0.5Os0.5 viewed along the c direction.
Figure 3. (a) Structure of Nd4Mn2AuGe4 highlighting the [Mn2AuGe4] bonding network, viewed
along the b direction.
Table 1. Crystallographic data for ZrAu0.5Os0.5.
Manually-Refined SCAR-Refined
Formula ZrAu0.5(1)Os0.5(1) ZrAu0.5(1)Os0.5(1)
Formula mass (g mol-1) 284.80
Space group Pm3̅m (No. 221)
a (Å) 3.318(9)
V (Å3) 36.5(2)
Z 1
calc (g cm–3) 12.952
T (K) 273
Crystal dimensions (mm) 0.08 0.05 0.03
Radiation Graphite monochromated Mo K, = 0.71073 Å
(Mo K) (mm–1) 100.014
Transmission factors 0.0435 – 0.1421
2 limits 12.30 – 66.22
Data collected –5 h 5, –5 k 3, –4 l 4
No. of data collected 305
No. of unique data, including Fo2 < 0 28 (Rint = 0.0402)
No. of unique data, with Fo2 > 2(Fo
2) 28
No. of variables 5 (6) 6
R(F) for Fo2 > 2(Fo
2) a 0.0258 (0.0254) 0.0253
Rw(Fo2) b 0.0258 (0.0254) 0.0253
Goodness of fit 1.359 (1.357) 1.793
()max, ()min (e Å–3) 1.369, −1.273
(1.379, −1.277)
1.364, −1.028
a . b ; where
.
Table 2. Atomic coordinates for ZrAu0.5Os0.5.
Atom Wyck. occ. x y z Ueq (Å2)a
(a) Manually-Refined
Zr 1b 1.01(3)b 1/2 1/2 1/2 0.025(1)
Au 1a 0.5(1) 0 0 0 0.0293(8)
Os 1a 0.5(1) 0 0 0 0.0293(8)
(b) SCAR-Refined
Zr 1a 1.02(2) 0 0 0 0.025(2)
Au 1b 0.5(1) 1/2 1/2 1/2 0.0294(9)
Os 1b 0.5(1) 1/2 1/2 1/2 0.0294(9) a Ueq is defined as one-third of the trace of the orthogonalized Uij tensor. b Originally, occupancy was not refined but is also included to compare with the SCAR results
Table 3. Selected interatomic distances (Å) for ZrAu0.5Os0.5.
Manually-Refined SCAR-Refined
Zr—Au/Os (8) 2.873(8) 2.873(8)
Zr—Zr (6) 3.318(9) 3.318(9)
Au/Os—Au/Os (6) 3.318(9) 3.318(9)
Table 4. Crystallographic data for Nd4Mn2AuGe4.
Manually-Refined SCAR-Refined
Formula Nd4Mn2Au0.627(7)Ge4 Nd4Mn2Au0.622(7)Ge4
Formula mass (g mol-1) 1100.902 1099.917
Space group C2/m (No. 12)
a (Å) 16.30(2)
b (Å) 4.341(5)
c (Å) 7.312(9)
oco FFFFR 2/14
o
22
c
2
o
2
ow FwFFwFR BpApFw 22
o
21
320,max 2
c
2
o FFp
β (˚) 106.63(1)
V (Å3) 496(1)
Z 2
calc (g cm–3) 7.377
T (K) 296
Crystal dimensions (mm) 0.01 0.01 0.01
Radiation Graphite monochromated Mo K, = 0.71073 Å
(Mo K) (mm–1) 43.688
Transmission factors 0.609-0.615
2 limits 8.86 – 63.18
Data collected –22 h 23, –6 k 6, –10 l 10
No. of data collected 2967
No. of unique data, including Fo2 < 0 899 (Rint = 0.0883)
No. of unique data, with Fo2 > 2(Fo
2) 589
No. of variables 37
R(F) for Fo2 > 2(Fo
2) a 0.0539 0.0472
Rw(Fo2) b 0.0932 0.0939
Goodness of fit 1.032 0.684
()max, ()min (e Å–3) 4.101, −3.605 3.837, −2.871 a .
b ; where .
a Ueq is defined as one-third of the trace of the orthogonalized Uij tensor.
oco FFFFR
2/14
o
22
c
2
o
2
ow FwFFwFR BpApFw 22
o
21 320,max 2
c
2
o FFp
Table 5. Atomic coordinates for Nd4Mn2AuGe4.
Atom Wyck. occ. x y z Ueq (Å2)a U11 (Å2) U22 (Å2) U33 (Å2)
(a) Manually-refined
Nd1 4i 1 0.34920(8) 0 0.0713(2) 0.0177(4) 0.0210(7) 0.0187(7) 0.0117(5)
Nd2 4i 1 0.58170(8) 0 0.3676(2) 0.0180(4) 0.0194(7) 0.0178(7) 0.0169(6)
Au 2a 0.627(7) 0 0 0 0.045(1) 0.038(2) 0.074(2) 0.026(1)
Mn 4i 1 0.2831(2) 0 0.6257(4) 0.0066(6) 0.007(1) 0.006(1) 0.004(1)
Ge1 4i 1 0.0611(2) 0 0.6563(3) 0.0182(6) 0.019(1) 0.017(1) 0.016(1)
Ge2 4i 1 0.1971(2) 0 0.2482(3) 0.0191(6) 0.029(1) 0.015(1) 0.016(1)
(b) SCAR-refined
Nd1 4i 1 0.34920(8) 0 0.0713(2) 0.0171(4) 0.0194(7) 0.0187(7) 0.0113(5)
Nd2 4i 1 0.58172(8) 0 0.3677(2) 0.0171(4) 0.0179(7) 0.0180(7) 0.0164(6)
Au 2a 0.622(7) 0 0 0 0.044(1) 0.0360(18) 0.074(2) 0.0248(14)
Mn 4i 1 0.2830(2) 0 0.6256(4) 0.0055(6) 0.0055(14) 0.0053(13) 0.0028(11)
Ge1 4i 1 0.0611(2) 0 0.6566(3) 0.0173(5) 0.0172(13) 0.0173(12) 0.0145(11)
Ge2 4i 1 0.1971(2) 0 0.2482(3) 0.0185(6) 0.0272(14) 0.0151(12) 0.0151(11)
Table 6. Selected interatomic distances (Å) for Nd4Mn2AuGe4.
Manually-
Refined
SCAR-
Refined
Manually-
Refined
SCAR-
Refined
Nd1−Ge1 (3) 3.025(3) 3.024(3) Nd2−Ge2 (4) 3.154(3) 3.154(3)
Nd1−Ge2 3.107(4) 3.107(4) Nd2−Mn (2) 3.268(5) 3.267(5)
Nd1−Ge2 (4) 3.119(3) 3.119(3) Nd2−Mn (3) 3.279(3) 3.279(3)
Nd1−Mn (2) 3.353(4) 3.353(4) Nd2−Au (6) 3.414(3) 3.414(3)
Nd1−Mn (3) 3.485(3) 3.486(3) Ge1−Ge1 2.566(5) 2.569(5)
Nd1−Au (5) 3.429(3) 3.429(3) Ge1−Mn 2.613(5) 2.614(5)
Nd1−Nd2 (2) 3.692(4) 3.692(4) Ge1−Au (2) 2.955(4) 2.954(4)
Nd1−Nd1 3.785(4) 3.784(4) Mn−Ge2 (3) 2.605(3) 2.604(3)
Nd2−Ge1 (3) 3.113(3) 3.114(3) Mn−Ge2 (2) 2.685(5) 2.685(5)
Nd2−Ge1 (4) 3.150(3) 3.150(3) Mn−Mn (2) 3.222(5) 3.221(5)
3. Results and Discussion
3.1 Foundation of the SCAR Method and Creation of Data Driven Models for Bond Length, Site
Mixing, and Partial Occupancy
Refining organic crystal structures can be a tedious process, but there are many
opportunities to simplify the process using constraints based on structural similarities of other
organic molecules. For example, an aromatic ring can be easily reconstructed once the position of
one atom is known, because of the known angles and distances between hydrogen and carbon
atoms. These same assumptions allow computer programs to (at least partially) solve crystal
structures with relative ease. On the other hand, solving and refining structures of extended
inorganic solids from single crystal diffraction data, taking into account atomic mixing and
deficiency, has never been automated. In part, the lack of automation is due to the comparatively
small field of solid-state materials research. Furthermore, the difference between extended
inorganic solids and small molecule crystal structures is significant. The large number of electrons
(from heavy elements) in extended solid-state structures results in high scatter, which produces a
noisier background making it difficult to assign atom positions correctly. Low-intensity
background peaks could be mistakenly assigned as atoms even though the peaks could be noise
from an inadequate absorption correction. To account for this issue, researchers solving inorganic
structures often focus on the residual peak/holes using a differential Fourier map (a method to
convert reciprocal diffraction data into a real space crystal structure). The solution is considered
acceptable if the values of residual peak/holes stay within of 10% of electron density of the most
electron-rich atom, which can reach the values up to 5-8 electrons per cubic Ångstrom.19–21 For
organic structures, this magnitude of the residual electron density peaks could be intense enough
that it may be inadvertently assigned as a B, C, N atom, for example, but in extended solids
containing heavy atoms, these peaks may be meaningless. This is particularly true of the residual
peak/hole is located near the electron-rich atoms, which is usually explained as flaws from
absorption correction.
The R1 agreement factor provides significant information when determining the
correctness of initial models towards the final structure solution. However, R1 values can be
misleading near the final steps of the structural refinement. Indeed, proposed structure models
could have a high mathematical agreement (low R1 value), but do not make chemical sense, e.g.,
containing unreasonable bond lengths. Therefore, balancing between chemical intuition and
statistical agreement is an essential step in automated refinement. The SCAR procedure was
designed to address the fact that the lowest R1 value does not always represent a structure that
makes sense from a chemical perspective by also examining interatomic distances in the structure
solution. This will prevent the automatic solution from incorrectly assigning atoms to peaks that
could mimic the presence of light elements but with bond lengths that are too short for any physical
interpretation.
To aid the creation of a scheme capable of predicting interatomic distances in an unknown
compound, SCAR employs data mining and machine learning. Machine learning and data mining
have been successfully applied to materials problems across various domains. For example, they
have been used to successfully identify new shape memory alloys,22 ferroelectric materials,23 and
novel thermoelectrics,24–26 to make property predictions for heat capacity,27–28 band gap of
crystalline solids,29 and elastic moduli,30 to optimize solar cells,31 predict new phosphor
materials,32 and to classify crystal structures of inorganic compounds.33–38 These methods generate
predictions for unknown examples based on statistical relationships and patterns discovered using
reliable data, informative descriptions of that data, and machine-learning algorithms. In this work,
we use a machine learning approach to build predictive models for interatomic distances. The bond
length model uses the formula of the compound (encapsulating information on the type of
compound, e.g., ionic, Zintl phases, or intermetallic) as well as the composition of the two atomic
sites (encapsulating information on chemistry, deficiency, and mixing) as inputs, and predicts the
most likely nearest neighbor distance. The site compositions and formula are represented using
chemical descriptors (e.g., electronegativity, number of valence electrons, or position on the
periodic table) available on the Citrination platform.39–43 A heuristic bond length estimate
generated by summing the average atomic radii for the sites was also calculated as an additional
descriptor. Machine-learning and data mining algorithms is a significant step forward for the
current single crystal-based approach, compared to previous automated crystal structure solutions;
for example, solving structures from powder diffraction data in a hybrid DFT-experimental way.44
The training data used to inform this model were generated by post-processing DFT-
optimized crystal structures contained in the Materials Project, a database of high-throughput first
principles calculations.45 For each pair of nearest neighbors in a crystal structure, the compositions
of the two sites and the distance between them were extracted. These data were sub-sampled to a
training set size of 50,000 bond length examples from crystalline compounds that belong to various
types (ionic, Zintl, intermetallics). The bond length prediction also has uncertainty quantification
capabilities, which give error estimates on a per-prediction basis.46 The resulting predictive model
for the interatomic distances is not only incorporated in SCAR, but it is also available and free to
the public as an independent application at citrination.com.47
Another difficulty that arises in the crystal structure solution of extended inorganic solids,
which is different from organic molecules, is that the former often contains defects like site
deficiency and statistical atomic mixing. These structural features in a solid can be crucial for the
physical properties; for example, atomic mixing is one of the most fundamental ways to control
transport properties (electrical conductivity and thermal conductivity),48 atomic mixing via doping
is an important way to tune the band gap in semiconductors,49 and crystallographic site deficiency
is central for ion mobility in batteries.50 These essential atomic mixing and deficiency features
make the previously proposed organic-focused automated crystal structure solution methods
impractical to use for solving solid-state inorganic structures. Thus, the creation of an automated
refinement for extended inorganic crystal structures must also pay specific attention to accounting
for crystal structure defects.
Two additional models were therefore created using the assistance of data mining and
machine learning to determine this probability for atomic mixing and site deficiency in a crystal
structure. These models were built by analyzing crystal structure data contained in Pearson’s
Crystal Database (PCD).51 A total of 92,938 compounds (9.5% binary, 35.1% ternary, 34.9%
quaternary, 20.5% higher element-count compounds) with the corresponding number of elements
in the formula were first extracted from PCD. The data were initially sanitized through a multistep
process. The first step was to remove all duplicate formulae entries and formulae containing square
brackets. Compounds with exotic elements, e.g., deuterium, argon, and plutonium, as well as all
entries with nonspecific stoichiometries, e.g., index x, were also removed, leaving 61,289
remaining compounds. The composition information was subsequently split into the component
elements and indices.
These data were then analyzed for atomic mixing as well as the presence of atomic
deficiency. Overall, 43,170 compounds (70%) were found to contain atomic mixing on at least one
crystallographic position whereas 11,296 compounds (18%) were found to be deficient, i.e.,
contain vacancies. From the latter set of crystal structures, the maximum observed deficiencies for
each element were determined; this step was limited to compositions with up to four elements to
reduce the complexity of the calculations. A flowchart representing the sanitizing process is shown
in Figure S1. Finally, the probability for atomic mixing was determined for each element pair by
comparing the number of mixing occurrences to the total number of occurrences of the elements
of this pair in known compounds in Pearson’s Crystal Database. Similarly, the probability for
atomic deficiency was determined for each element by comparing the number of deficient
occurrences to the total number of occurrences of the element. The site deficiency and atomic
mixing models can also be used independently on Citrine Informatics website.39
The resulting SCAR code has been programmed including these three structural feature
models: the interatomic distance model, the model dealing with site deficiency, and the model for
site mixing. In combination with the tree-solution approach, these models establish a unique flavor
to the automatic crystal structure solution approach in solving single crystal structures, given that
the guidance toward the correct solution is done not just by lowering R1 factor (agreement
statistics), but also implementing physically reasonable interatomic distances and taking into
consideration structural defects common for intermetallic compounds.
3.2 Implementation of the SCAR Method to Analyze and Solve Two Crystal Structures
The SCAR program was validated by subsequently synthesizing two inorganic solids,
ZrAu0.5Os0.5, which is predicted to have a relatively simple crystal structure with Au and Os atomic
mixing, and Nd4Mn2AuGe4, that is predicted to adopt a complex inorganic crystal structure that
contains gold vacancies.
The case of ZrAu0.5Os0.5
To examine the validity of identifying atomic mixing with SCAR, elements that statistically
mix with Au were identified. The probability of Au atoms to mix with other elements is represented
on the periodic table visualized in Figure 4, based on the data mining approach described above.
The percentage in each square indicates the ratio of mixing occurrences to the total number of
compounds. It is evident from the data that Au tends to mix with p-block metalloid elements and
most of transition metal series, with the exception of early transition metals. There is a minimal
probability of Au mixing with s-block elements or the rare-earth elements. It is also interesting to
recognize that gold has a high probability (50.0%) to mix with Os but that there is no precedent
for Au to mix with Re. This surprising anomaly of Au/Os but not Au/Re mixing was, therefore,
investigated to ensure the prediction of statistical mixing is robust.
Figure 4. Mixing probabilities for Au-containing pair in inorganic extended structures. The
probability of atomic mixing with Au is calculated from database statistics, where the probability
is the rate of mixing occurrences to all occurrences of a given pair.
Two samples that contain these pairs of elements, Au-Os and Au-Re, were reacted in
combination with zirconium, which is known to form phases with all three heavy transition metals.
The prediction is that the former combination of elements should contain mixing whereas the latter
group of elements will not contain mixing. Analyzing the samples using powder X-ray diffraction
shows that ZrAu0.5Os0.5 phase was formed as a pure phase product and that the structure is a CsCl-
type structure with one atomic site shared by Au and Os as predicted, as shown in Figure 5.
ZrAu0.5Os0.5 was then analyzed using semi-quantitative EDX, which indicates the composition is
52.7 mol% Zr, 21.6 mol% Os, 25.7 mol% Au, in agreement with the nominal composition.
Moreover, the elements are uniformly distributed in the sample indicating atomic mixing, as shown
in Figure S2. The attempt to synthesize a similar phase with a composition ZrAu0.5Re0.5 did not
result in a single phase product (Figure S3). Instead, a non-equilibrium mixture of binary phases
was present in the sample, which confirms that statistical mixing between Re and Au does not
occur under these synthesis conditions, and supports the predicted absence of atomic statistical
mixing.
Figure 5. The powder X-ray diffractogram shows ZrAu0.5Os0.5 is obtained as a pure phase product.
Given that the algorithm developed to identify the potential for atomic mixing was
independently successful, the full SCAR program was used to solve the single crystal structure of
ZrAu0.5Os0.5, and the solution was compared to a manual (classical) crystal structure refinement.
The structure refinement for ZrAu0.5Os0.5 single crystal diffraction data, performed by the SCAR
has been done in a fashion similar to manual refinement strategy, schematically shown in Figure
1. The refinement starts with the model proposed by SHELXTL, with suggested atomic sites and
high residual density peaks (Q) included in the first input file. SHELTXL has suggested Au1 at
0.5, 0.5, 0 and Q1 at 0, 0.1945, 0. Typically, for intermetallic compounds suggested sites and atom
assignments are inaccurate due to the development of SHELXTL for organic and organometallic
crystal structure solutions. Therefore, a strategy of deleting all suggested sites and setting an atom
at the most symmetric point would be the most reasonable initial step when solving the structure
manually. This step is also implemented by the SCAR (Figure 6). Once the first atomic position is
set, the second atomic position is added (Q1) from the list of the highest residual peaks, and the
model refined to R1 0.0306, which indicates a great improvement in the proposed structural model.
The traditional manual way to proceed toward the final structure solution is to iterate changing
atomic assignment until the best fit is reached. Similarly, the SCAR algorithm decides to keep Au
and Zr in the same, originally assigned position, instead of switching Au with Os (R1 0.0306 vs.
R1 0.0315). Proceeding with the refinement, typically the extinction coefficient (highly important
for intermetallics) and anisotropic displacement parameters (unnecessary for cubic structures but
fixed in the structure solution routine of the SCAR algorithm) are added. During this step of the
refinement, a relatively high displacement parameter on the Au site indicates possible statistical
mixture. Chemical intuition, used for manual structure solution, suggests that Au/Os mixture is
more probable than Au/Zr, based on size and position in the periodic table. The SCAR algorithm
also suggests the next step, Au/Os mixture, since data mining has revealed the probability of this
is 50.0%, which is much higher than the probability of Au/Zr (2.4%) mixing (Figure 4). The
refinement then proceeds further with statistical mixing applied and suggested weight added
(Figure 6). The shown refinement tree represents a simplified version of possible refinement
options available through the SCAR. A full version of the refinement tree with composition and
stoichiometry taken into account is available in Figure S4, where the correct answer was reached
in ten steps, identical to the steps shown in Figure 6, with only one additional step employed,
refinement of occupancy on Zr site, in order to check if the starting stoichiometry (ZrAu0.5Os0.5)
has been matched. The complete refinement tree (Figure S4) for one of the simplest structures
possible (only 6 parameters refined) consists of 206 structural models, where 72 solutions are the
terminal branches, with R1 factor values within 10% deviation from the correct final solution. Top
10 solutions, based on overall score (factors for ranking include bond distance, stoichiometry,
missing element, and R1) were ranked, and the preference was given to the identical solution that
was also obtained by solving the structure manually. Note that the correct structural model was
selected (R1 = 0.0253), even when the other models had lower R1 factor (R1 = 0.0239), which is
a significant improvement over existing automated structure solution algorithms. For example, one
could be easily misguided by considering only R1 value, which is the lowest (R1 = 0.0239) for the
model, where one atomic position is partially occupied by Os, and another position has mixing of
Os and Au. This solution was penalized for the absence of Zr atoms in the structure, therefore was
flagged as a non-viable.
Figure 6. SCAR-generated refinement tree for a simple ZrOs0.5Au0.5 structure generated by SCAR.
The R1 value indicates model fit (the difference between observed and calculated), the bond value
indicates the placement of atoms at crystallographic sites based on relative interatomic distances,
and overall is a combined score for taking into account all these parameters. The path to the best
solution is highlighted in orange. The black paths are intermediate steps in the refinement. The
models in blue are the terminate branches and highlight other possible solutions.
Comparing the SCAR refinement to the manual refinement shows the automated refinement
has improved the accuracy of the refinement due to the inclusion of a sixth refinement parameter
- occupancy of the Zr atom. While a similar accuracy could be achieved in the manual refinement
by including this additional parameter (Table 1), most inorganic chemists would not be inclined to
refine the Zr occupancy. R-value of 0.0253 in the SCAR output does not differ significantly from
R-value of 0.0258 in the manual refinement results. While both refinement methods result in the
CsCl-type structure for ZrAu0.5Os0.5, the Wyckoff positions and atomic positions of the Zr and
Au/Os atoms are switched. This, however, is acceptable because the atomic positions 1a and 1b
are interchangeable in the CsCl-type structure. Additionally, the SCAR-predicted equivalent
isotropic displacement parameter Ueq of the atoms determined manually is within the acceptable
range of uncertainty or standard deviation. Therefore, SCAR provides the correct crystal structure
solution compared to the manually solved structure. The SCAR gives a fast result (just minutes for
a complete refinement tree) that can augment chemical intuition by providing a complete roadmap
with all possible refinement pathways. This level of transparency makes SCAR not only a viable
research program, but it is also a valuable teaching tool rather than a black box. With this example,
we have tested SCAR with a simple crystal structure that contains only two crystallographic sites,
three atoms, and six refined parameters.
The case of Nd4Mn2AuGe4
To test the ability of SCAR to solve more complex crystal structures, a quaternary
Nd4Mn2AuGe4 compound was also synthesized. The compound is a new member of the quaternary
compounds adopting the Ho4Ni2InGe4-type structure. This crystal structure is of particular interest
here because it is not only a complex, polyatomic inorganic solid but the parent RE4Mn2InGe4
structure type is also known to contain vacancies; for example, the In site is only ≈87% occupied
when RE = Gd.28,52,53
Nd4Mn2AuGe4 was synthesized as described with the powder X-ray diffraction pattern
revealing the desired phase is present in thermodynamic equilibria at 800 °C with NdAuGe and
NdGe phases (Figure 7). Energy-dispersive X-ray (EDX) analysis was performed on a selected
crystal on a JOEL JSM-6330F scanning electron microscope (Figure S5). This analysis yielded
experimental compositions (25.63% Nd, 16.47% Mn, 8.75% Au, 49.15% Ge), which somewhat
agree with the fully stoichiometric formula (36.4% Nd, 18.2% Mn, 9.1% Au, 36.4% Ge) and phase
impurities.
Figure 7. The powder X-ray diffractogram shows the desired Nd4Mn2AuGe4 is produced as a
multiphase product with NdAuGe and NdGe.
A single crystal was then selected from the product, and the data collected. This step was
followed by the crystal structure solution using the SCAR algorithm as well as conducting a manual
refinement. Again, the crystal structure was found by SCAR in a similar strategy to the manual
refinement. It took 12 steps for the SCAR algorithm to determine the most reasonable answer. The
full version of the tree diagram is shown in Figure S6, and a simplified version of this diagram is
shown in Figure 8. The refinement started at a relatively low R1 value (0.1097), which indicated
that most of the atomic positions were likely assigned correctly by SHELXTL program. The initial
step in the refinement included deleting three atomic sites based on interatomic distances that were
unreasonable. This did not result in significant improvement of R1 (0.1086); however, the new
model was more chemically realistic, since the extremely short interatomic distances were
eliminated. Indeed, the refinement of this complex crystal structure further highlights the
importance of employing the bond distance model for structure solution, which is a contrast to
more common brute-force R1 minimization techniques. Given that the information available for
single crystal refinement is in a format of electron density, it easy to be misguided by electron
density and assign atoms to crystallographic sites solely based on their Z number. The interatomic
distance model gives an opportunity to justify atom assignment with a size factor. For example,
the suggested distribution of atomic distances in the given class of compounds (intermetallic Nd–
Mn–Au–Ge system) is visualized in Figure 9. The most crucial step in the correct site assignment
is to put the correct atom into crystallographic position with the shortest distance to the neighbors.
From the histograms, we can see that the shortest bond is expected to be between Ge–Ge atoms,
with a median value of around 2.5–2.6 Å. With the second shortest distance in the structure Mn–
Ge around 2.6 Å. The SCAR algorithm used this information to identify the correct atom locations.
From the crystallographic table (Table 6), it is clear that the shortest interatomic distances are the
Ge1–Ge1 contacts, which are separated by 2.566(5) Å as accurately predicted by the interatomic
distance model. The second shortest distance in the structure is Mn–Ge2 at 2.605(3) Å, which
again perfectly agrees with interatomic distance model prediction. If the interatomic distances for
these contacts had fallen outside of this range, there is a high probability that the crystal structure
solution needs to be revisited. The success of employing this bond distance model is also quantified
by bond score (Figure 8 and Figure 10).
The next six steps performed by the SCAR algorithm were adjusting the atomic site
assignment with reasonable atoms. More specifically, the Nd3 position was assigned to Ge3, Au2
was assigned to Nd2, the Au1 position was assigned as Nd1, Ge5 to Mn5, Ge6 to Ge6 (it remained
the same), and Ge4 to Au4. Tweaking each crystallographic position resulted in a decrease in the
overall score, which is a combination of R1 statistics, the bond distance score, and the element
composition (Figure 10), as desired. Note that other automated refinement programs are typically
dependent solely on the R1 value, and therefore would probably fall into a local minimum at step
3 (Figure 10). Overall, to solve this relatively complex structure, the SCAR algorithm has refined
489 models, which consist of 20 ranked probable solutions, with the correct solution (identical to
manually solved answer) being ranked the first. The number of parameters refined for Nd4Mn2Au1-
xGe4 is 37; the SCAR-refined results are within the standard deviation of the manually-refined
results.
Figure 8. Simplified SCAR-generated refinement tree for a more complex Nd4Mn2AuGe4 structure
refinement. The R1 value indicates model fit (the difference between observed and calculated), the
bond value indicates the placement of atoms at crystallographic sites based on relative interatomic
distances, and overall is a combined score for taking into account all these parameters.
Figure 9. Prediction of interatomic distances for
Nd4Mn2AuGe4 structure obtained from
citrination.com.
Figure 10. Visualization of atomic site assignment (first 7 steps of Figure 8) statistics, which rely
on a chemically important parameter like a reasonable bond distance score, common sense
statistics of a missing element, and mathematical fitness as R1 parameter.
Figure 11. Deficiency probabilities for elements in inorganic extended structures determined from
the data mining model. The deficiency percentages are calculated from database statistics, where
percent is the number of deficiency occurrences divided by the total number of compounds
contained a given element.
Finally, analyzing the prevalence of site deficiency across the periodic table (Figure 11), it
is evident that lithium, oxygen, and lighter main group elements are more likely to be deficient,
which agrees with previous experimental reports. For example, structures with lithium vacancies
are useful in preparing lithium ion batteries. Because the power of these batteries is dependent on
deficient positions within the extended inorganic structure, porous membranes are incorporated in
the batteries to allow for high mobility of lithium ions.54 Oxygen-deficiency in perovskites like
GdBaCo2O5.5 results in reduced symmetry within the inorganic structure; this distortion effects the
electromagnetic properties of the species and makes the compound useful for nanostructures or
other industrial applications.55 The defective carbide structure in boron carbide is essential to its
value as a material for engineering because the carbon deficiency yields unique mechanical
properties, like hardness, that are independent of the structure’s atomic bonding and intrinsic
properties.56 Other notable cases of deficient atoms include some of the metals like nickel, zinc,
silver, and indium, known examples of solid-state ionic conductivity compounds. It is interesting
to see that gold is one of the few 5d transition metals to also have a notable deficiency percentage
(2.3%).
Comparing the manually refined structure and the SCAR refined results for Nd4Mn2AuGe4,
both indicate the phase has a deficient gold position. All of the other sites were refined to be fully
occupied. The manual refinement determined the gold position was disordered based on the
anisotropic displacement parameters whereas SCAR tested the possibility of every site containing
a vacancy. The process of refining each site would have been extremely time consuming for the
manual refinement; however, SCAR was able to easily attempt every refinement. The results
showed that the manual structure refinement obtained a gold occupancy of 0.627(7) whereas the
automated refinement suggested an occupancy of 0.622(7); these values are within the expected
range of uncertainty and the slight difference in site occupancy results in a negligible variation in
the formula mass between the two refinement results.
The resulting crystal structure solution is a relatively complex and large structure
Nd4Mn2Au1-xGe4. Using the overall score statistics, which combines R1, expected composition
and reasonable interatomic distances, shows the final SCAR crystal structure solution is nearly
identical to the manual crystal refinements. The atomic coordinates, equivalent isotropic
displacement parameters, and selected interatomic distances in the Nd4Mn2AuGe4 structure from
both refinement methods are similar and generally vary by the expected standard deviation. To
solve this relatively complex crystal structure, the SCAR algorithm refined 489 models, which
consist of 20 ranked probable solutions, with the correct solution (identical to manually solved
answer) ranked first. More importantly, the SCAR method was able to explore over 400 structural
models sampling all variable in search of the correct crystal structure in only a couple of minutes.
This provides significant justification for using this automated tool to solve complex crystal
structures.
Conclusions
We created a new method for automated single crystal structure refinement with a specific
focus on solving extended solid-state structures. This easy-to-use program, called Single Crystal
Automated Refinement (SCAR), is available as an open-source software at
https://github.com/CitrineInformatics/crystal-refinement. The basis of SCAR consists of crystal
structure solution features (supportive models for interatomic distances, deficiency, and site
mixing) that have never been applied to automatically perform single crystal refinements.
Employing data mining and predictive algorithms rooted in machine learning makes the program
adaptive to specific classes of compounds, where structure defects or interatomic distances might
deviate from average occurrence among all compounds. Experimental validation of the newly
developed code was then carried out to show the versatility of SCAR. Indeed, two single crystal
datasets were collected for two novel intermetallic compounds, ZrAu0.5Os0.5 and Nd4Mn2Au1-xGe4,
which were expected to feature atomic mixing and site deficiency, respectively. The SCAR
algorithm shows a high accuracy and exceptional reproducibility of manual single-crystal
refinement results, tested on previously unreported, novel intermetallic compounds with highly-
symmetric small cell (ZrAu0.5Os0.5, cubic symmetry, 36.5 Å3 cell volume) and medium-size low-
symmetry cell (Nd4Mn2Au1-xGe4, monoclinic symmetry, 496 Å3 cell volume).
This method makes single crystal refinement more accessible for non-experts and saves
time for experts in cases when many possible refinement routes might be considered. Moreover,
the visualization of the refinement scheme can warn the researcher about other possible structural
possibilities with better agreement statistics and provides an avenue for systematically comparing
all these possibilities. The SCAR program has the potential to become a standard procedure for
checking the correctness of the submitted structure for publications, similar to how CheckCIF
warnings became a necessary piece of supporting information for single crystal data publishing.
The proposed model has been validated with comparing manually solved and SCAR-solved
structures, which feature site deficiency (Nd4Mn2AuGe4) and atomic mixing (ZrAu0.5Re0.5). These
results provide substantial evidence that SCAR is an ideal program to aid the crystal solution of
inorganic solids, including accounting for common extended structure issues, such as site
deficiency and atomic mixing.
Supporting Information
The supporting information contains X-ray crystallographic file in CIF format, data analysis
scheme for creating a model for site deficiency/mixing, backscattered electron microscope image
of ZrAu0.5Os0.5 at × 1000 magnification, experimental powder XRD pattern of ZrAu0.5Re0.5, a full
version of the refinement tree for ZrAu0.5Re0.5, backscattered electron microscope image of
Nd4Mn2AuGe4, a full version of the refinement tree for Nd4Mn2AuGe4. This material is available
free of charge via the Internet at http://pubs.acs.org.
Accession Codes
CCDC 1879788-1879791 contain the supplementary crystallographic data for this paper. These
data can be obtained free of charge via www.ccdc.cam.ac.uk/ data_request/cif, or by emailing
data_request@ccdc.cam.ac.uk, or by contacting The Cambridge Crystallographic Data Centre, 12
Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033.
Author Information
Corresponding Author
*E-mail: jbrgoch@uh.edu, aoliynyk@uh.edu
Notes
The authors declare no competing financial interest.
Acknowledgments
The authors thank National Science Foundation (CMMI 15-62142 and DMR 18-47701), the
donors of the American Chemical Society Petroleum Research Fund (55625-DNI10), and Seed
Funding for Advanced Computing (SeFAC) at the University of Houston for supporting this
research. A.O.O. gratefully acknowledges the Eby Nell McElrath Postdoctoral Fellowship at the
University of Houston for financial support. G.V. would like to thank the Summer Undergraduate
Research Fellowship (SURF) at the University of Houston for funding that enabled this research
experience.
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TOC
download fileview on ChemRxivSingle Crystal Automated Refinement.pdf (1.73 MiB)
SUPPORTING INFORMATION
Single Crystal Automated Refinement (SCAR):
A Data-Driven Method for Solving Inorganic Structures
Gayatri Viswanathan,† Anton O. Oliynyk,*,† Erin Antono,‡ Julia Ling,‡ Bryce Meredig,‡ Jakoah Brgoch*,†
† Department of Chemistry, University of Houston, Houston, TX 77204 USA ‡ Citrine Informatics, Redwood City, CA 94063 USA
Figure S1. Data analysis scheme for creating a model for site deficiency/mixing.
Figure S2. Backscattered electron microscope image of ZrAu0.5Os0.5 at × 1000 magnification. The sample is pure, the contrast on the image is due to topology.
Figure S3. Experimental powder XRD pattern of ZrAu0.5Re0.5.
(PDF of the figure is attached)
Figure S4. A full version of the refinement tree for ZrAu0.5Re0.5 with composition and stoichiometry taken into account.
(a)
(b)
(c)
Figure S5. (a) Nd4Mn2AuGe4 Single Crystal at × 1000 magnification, (b) Electron microscope image of Nd4Mn2AuGe4 at × 100 magnification, (c) Backscattered electron microscope image of Nd4Mn2AuGe4 at × 1000 magnification.
20 μm
200 μm
Nd Mn AuGe (grey)4 2 4
20 μm
NdAuGe (light grey)
NdGe (dark grey)
(PDF of the figure is attached) Figure S6. A full version of the refinement tree for Nd4Mn2AuGe4 with composition and stoichiometry taken into account.
download fileview on ChemRxivSupportingInformation_SCAR.pdf (1.20 MiB)
0.4312
r1: 0.4259bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.556373447905
Reset origin
r1: 0.0254bond: 0.0
stochiometry: 0.0overall:0.0503984126734
rank:2
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.348989794856
Mixing AU and OS on site 2 equally
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.348989794856
Propagated from previous generation
r1: 0.0259bond: 0.0
stochiometry: 0.280427281018overall:0.0789347707017
rank:10
r1: 0.0272bond: 0.0
stochiometry: 0.0overall:0.0521536192416
Adding variable occupancy for AU and OS on site 1
Mixing AU and OS on site 1 equally
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.348989794856
Propagated from previous generation
r1: 0.0242bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.349193495505
Used suggested weights
r1: 0.027bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.351961524227
Used suggested weights
r1: 0.0268bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.351768716422
Added anisotropy
r1: 0.0268bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.351768716422
Propagated from previous generation
r1: 0.0254bond: 0.0
stochiometry: 0.0overall:0.0503984126734
rank:3
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.348989794856
Mixing AU and OS on site 2 equally
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.348989794856
Propagated from previous generation
r1: 0.0259bond: 0.0
stochiometry: 0.270134811615overall:0.0779055237615
rank:9
r1: 0.0273bond: 0.0
stochiometry: 0.0overall:0.0522494019105
Adding variable occupancy for AU and OS on site 1
Mixing AU and OS on site 1 equally
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.348989794856
Propagated from previous generation
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.349091750835
Used suggested weights
Used suggested weights
r1: 0.0371bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.360909769331
Added extinction
r1: 0.2516bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.458619040471
Added variable occupancy for ZR1
r1: 0.0367bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.360580524923
Added variable occupancy for ZR2
r1: 0.0253bond: 0.0
stochiometry: 0.0overall:0.0502991053598
rank:1
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.348989794856
Mixing AU and OS on site 2 equally
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.348989794856
Propagated from previous generation
r1: 0.0242bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.349193495505
Used suggested weights
r1: 0.027bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.351961524227
Used suggested weights
r1: 0.0269bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.35186520992
Added anisotropy
r1: 0.0269bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.35186520992
Propagated from previous generation
r1: 0.0254bond: 0.0
stochiometry: 0.0overall:0.0503984126734
rank:4
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.348989794856
Mixing AU and OS on site 2 equally
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.348989794856
Propagated from previous generation
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.349091750835
Used suggested weights
Used suggested weights
Added extinction
r1: 0.2474bond: 0.0
stochiometry: 1.0missing_elements: 2
overall:0.457289541928
Changed ZR2 to ZR2
r1: 0.0312bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.155856960175
Changed ZR2 to OS2
r1: 0.0315bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.156124860802
Changed ZR2 to AU2
r1: 0.0258bond: 0.0
stochiometry: 0.0overall:0.0507937003968
rank:5
r1: 0.0259bond: 0.0
stochiometry: 0.0overall:0.0508920426
Adding variable occupancy for AU and OS on site 2
r1: 0.0253bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.15029910536
Mixing AU and OS on site 2 equally
r1: 0.0253bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.15029910536
Propagated from previous generation
r1: 0.0254bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.150398412673
Used suggested weights
r1: 0.026bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.150990195136
Used suggested weights
r1: 0.026bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.150990195136
Added anisotropy
Added extinction
r1: 0.0272bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.152153619242
r1: 0.027bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151961524227
Used suggested weights
r1: 0.027bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151961524227
Propagated from previous generation
r1: 0.0268bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151768716422
Used suggested weights
r1: 0.0268bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151768716422
Propagated from previous generation
r1: 0.027bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151961524227
Used suggested weights
r1: 0.0268bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151768716422
Propagated from previous generation
r1: 0.026bond: 0.0
stochiometry: 0.0overall:0.0509901951359
rank:7
Mixing AU and OS on site 2 equally
r1: 0.0268bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151768716422
Propagated from previous generation
r1: 0.0268bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151768716422
Added anisotropy
Added extinction
r1: 0.0306bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.155317266744
Changed AU1 to ZR1
r1: 0.0315bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.156124860802
Changed AU1 to OS1
r1: 0.0306bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.155317266744
Changed AU1 to AU1
r1: 0.0258bond: 0.0
stochiometry: 0.0overall:0.0507937003968
rank:6
r1: 0.0259bond: 0.0
stochiometry: 0.0overall:0.0508920426
Adding variable occupancy for AU and OS on site 1
r1: 0.0253bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.15029910536
Mixing AU and OS on site 1 equally
r1: 0.0253bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.15029910536
Propagated from previous generation
r1: 0.0254bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.150398412673
Used suggested weights
r1: 0.026bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.150990195136
Used suggested weights
r1: 0.026bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.150990195136
Added anisotropy
r1: 0.0315bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.156124860802
Added extinction
Changed ZR2 to ZR2
r1: 0.2403bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.505016128193
Changed ZR2 to OS2
r1: 0.237bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.303948043183
Changed ZR2 to AU2
r1: 0.0242bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.399193495505
r1: 0.024bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398989794856
Used suggested weights
r1: 0.024bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398989794856
Propagated from previous generation
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
r1: 0.024bond: 0.0
stochiometry: 1.19639861951missing_elements: 1
overall:0.218629656806
Mixing AU and OS on site 2 equally
r1: 0.024bond: 0.0
stochiometry: 1.19639861951missing_elements: 1
overall:0.218629656806
Propagated from previous generation
Mixing AU and OS on site 1 equally
r1: 0.024bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398989794856
Propagated from previous generation
r1: 0.0239bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198887626246
Mixing AU and OS on site 2 equally
r1: 0.024bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398989794856
Propagated from previous generation
r1: 0.026bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.400990195136
Used suggested weights
r1: 0.026bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.400990195136
Added anisotropy
r1: 0.0287bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.403572380944
Added extinction
Added variable occupancy for OS1
r1: 0.0282bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.403103672189
Added variable occupancy for OS2
r1: 0.0241bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.399091750835
r1: 0.0239bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398887626246
Used suggested weights
r1: 0.0239bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398887626246
Propagated from previous generation
r1: 0.0239bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198887626246
r1: 0.024bond: 0.0
stochiometry: 1.19643071407missing_elements: 1
overall:0.218632866262
Mixing AU and OS on site 2 equally
r1: 0.024bond: 0.0
stochiometry: 1.19643071407missing_elements: 1
overall:0.218632866262
Propagated from previous generation
Mixing AU and OS on site 1 equally
r1: 0.0239bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398887626246
Propagated from previous generation
r1: 0.0239bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198887626246
Mixing AU and OS on site 2 equally
r1: 0.0239bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398887626246
Propagated from previous generation
r1: 0.026bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.400990195136
Used suggested weights
r1: 0.026bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.400990195136
Added anisotropy
Added extinction
r1: 0.0242bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199193495505
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Used suggested weights
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Propagated from previous generation
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
r1: 0.024bond: 0.0
stochiometry: 1.18637983832missing_elements: 1
overall:0.217627778688
Mixing AU and OS on site 2 equally
r1: 0.024bond: 0.0
stochiometry: 1.18637983832missing_elements: 1
overall:0.217627778688
Propagated from previous generation
Mixing AU and OS on site 1 equally
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Propagated from previous generation
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
Mixing AU and OS on site 2 equally
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Propagated from previous generation
r1: 0.0265bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.201478150705
Used suggested weights
r1: 0.0265bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.201478150705
Added anisotropy
r1: 0.0302bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.204954526656
Added extinction
Added variable occupancy for OS1
r1: 0.0293bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.204129474411
Added variable occupancy for AU2
r1: 0.0242bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199193495505
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Used suggested weights
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Propagated from previous generation
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
r1: 0.024bond: 0.0
stochiometry: 1.18639679403missing_elements: 1
overall:0.217629474258
Mixing AU and OS on site 2 equally
r1: 0.024bond: 0.0
stochiometry: 1.18639679403missing_elements: 1
overall:0.217629474258
Propagated from previous generation
Mixing AU and OS on site 1 equally
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Propagated from previous generation
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
Mixing AU and OS on site 2 equally
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Propagated from previous generation
r1: 0.0265bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.201478150705
Used suggested weights
r1: 0.0265bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.201478150705
Added anisotropy
Added extinction
r1: 0.0272bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.152153619242
r1: 0.027bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151961524227
Used suggested weights
r1: 0.027bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151961524227
Propagated from previous generation
r1: 0.0268bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151768716422
Used suggested weights
r1: 0.0268bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151768716422
Propagated from previous generation
r1: 0.027bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151961524227
Used suggested weights
r1: 0.0268bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151768716422
Propagated from previous generation
r1: 0.026bond: 0.0
stochiometry: 0.0overall:0.0509901951359
rank:8
Mixing AU and OS on site 1 equally
r1: 0.0268bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151768716422
Propagated from previous generation
r1: 0.0268bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.151768716422
Added anisotropy
r1: 0.0306bond: 0.0
stochiometry: 0.5missing_elements: 1
overall:0.155317266744
Added extinction
Changed ZR2 to ZR2
r1: 0.2464bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.306971334963
Changed ZR2 to OS2
r1: 0.2427bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.505788317919
Changed ZR2 to AU2
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
Adding variable occupancy for AU and OS on site 2
r1: 0.0242bond: 0.0
stochiometry: 1.1993807831missing_elements: 1
overall:0.219131573815
Mixing AU and OS on site 2 equally
r1: 0.0242bond: 0.0
stochiometry: 1.1993807831missing_elements: 1
overall:0.219131573815
Propagated from previous generation
r1: 0.0243bond: 0.0
stochiometry: 0.952701183349missing_elements: 1
overall:0.19456514851
Mixing AU and OS on site 1 equally
r1: 0.0243bond: 0.0
stochiometry: 0.952701183349missing_elements: 1
overall:0.19456514851
Propagated from previous generation
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Adding variable occupancy for AU and OS on site 2
Mixing AU and OS on site 2 equally
r1: 0.0243bond: 0.0
stochiometry: 0.952701183349missing_elements: 1
overall:0.19456514851
Propagated from previous generation
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Used suggested weights
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Propagated from previous generation
r1: 0.0261bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.201088159098
Used suggested weights
r1: 0.026bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.200990195136
Added anisotropy
r1: 0.026bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.200990195136
Propagated from previous generation
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
Adding variable occupancy for AU and OS on site 2
r1: 0.0242bond: 0.0
stochiometry: 1.1993807831missing_elements: 1
overall:0.219131573815
Mixing AU and OS on site 2 equally
r1: 0.0242bond: 0.0
stochiometry: 1.1993807831missing_elements: 1
overall:0.219131573815
Propagated from previous generation
r1: 0.0243bond: 0.0
stochiometry: 0.952701183349missing_elements: 1
overall:0.19456514851
Mixing AU and OS on site 1 equally
r1: 0.0243bond: 0.0
stochiometry: 0.952701183349missing_elements: 1
overall:0.19456514851
Propagated from previous generation
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Adding variable occupancy for AU and OS on site 2
Mixing AU and OS on site 2 equally
r1: 0.0243bond: 0.0
stochiometry: 0.952701183349missing_elements: 1
overall:0.19456514851
Propagated from previous generation
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Used suggested weights
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Propagated from previous generation
Used suggested weights
r1: 0.029bond: 0.0
stochiometry: 0.951385235841missing_elements: 1
overall:0.198990171655
Added extinction
Added variable occupancy for AU1
r1: 0.0287bond: 0.0
stochiometry: 0.951714087931missing_elements: 1
overall:0.198743789737
Added variable occupancy for OS2
r1: 0.0242bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199193495505
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Adding variable occupancy for AU and OS on site 2
r1: 0.0242bond: 0.0
stochiometry: 1.19957147947missing_elements: 1
overall:0.219150643452
Mixing AU and OS on site 2 equally
r1: 0.0242bond: 0.0
stochiometry: 1.19957147947missing_elements: 1
overall:0.219150643452
Propagated from previous generation
r1: 0.0243bond: 0.0
stochiometry: 0.952896022331missing_elements: 1
overall:0.194584632409
Mixing AU and OS on site 1 equally
r1: 0.0243bond: 0.0
stochiometry: 0.952896022331missing_elements: 1
overall:0.194584632409
Propagated from previous generation
r1: 0.0242bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199193495505
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Adding variable occupancy for AU and OS on site 2
Mixing AU and OS on site 2 equally
r1: 0.0243bond: 0.0
stochiometry: 0.952896022331missing_elements: 1
overall:0.194584632409
Propagated from previous generation
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
Used suggested weights
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
Propagated from previous generation
r1: 0.0261bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.201088159098
Used suggested weights
r1: 0.026bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.200990195136
Added anisotropy
r1: 0.026bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.200990195136
Propagated from previous generation
r1: 0.0242bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199193495505
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Adding variable occupancy for AU and OS on site 2
r1: 0.0242bond: 0.0
stochiometry: 1.19958260685missing_elements: 1
overall:0.21915175619
Mixing AU and OS on site 2 equally
r1: 0.0242bond: 0.0
stochiometry: 1.19958260685missing_elements: 1
overall:0.21915175619
Propagated from previous generation
r1: 0.0243bond: 0.0
stochiometry: 0.952913606877missing_elements: 1
overall:0.194586390863
Mixing AU and OS on site 1 equally
r1: 0.0243bond: 0.0
stochiometry: 0.952913606877missing_elements: 1
overall:0.194586390863
Propagated from previous generation
r1: 0.0242bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199193495505
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Adding variable occupancy for AU and OS on site 2
Mixing AU and OS on site 2 equally
r1: 0.0243bond: 0.0
stochiometry: 0.952913606877missing_elements: 1
overall:0.194586390863
Propagated from previous generation
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
Used suggested weights
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
Propagated from previous generation
Used suggested weights
Added extinction
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
r1: 0.0241bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199091750835
Adding variable occupancy for AU and OS on site 2
r1: 0.0242bond: 0.0
stochiometry: 1.19056242056missing_elements: 1
overall:0.218249737561
Mixing AU and OS on site 2 equally
r1: 0.0242bond: 0.0
stochiometry: 1.19056242056missing_elements: 1
overall:0.218249737561
Propagated from previous generation
r1: 0.0241bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.399091750835
Mixing AU and OS on site 1 equally
r1: 0.0241bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.399091750835
Propagated from previous generation
r1: 0.0241bond: 0.0
stochiometry: 1.0280517053missing_elements: 1
overall:0.201896921365
r1: 0.0242bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.199193495505
Adding variable occupancy for AU and OS on site 2
Mixing AU and OS on site 2 equally
r1: 0.0241bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.399091750835
Propagated from previous generation
r1: 0.0241bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.399091750835
Used suggested weights
r1: 0.0263bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.40128352562
Used suggested weights
r1: 0.0263bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.40128352562
Added anisotropy
r1: 0.0304bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.405136195008
Added extinction
Added variable occupancy for AU1
r1: 0.0293bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.404129474411
Added variable occupancy for AU2
r1: 0.0241bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.399091750835
r1: 0.024bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398989794856
Used suggested weights
r1: 0.024bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398989794856
Propagated from previous generation
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
r1: 0.024bond: 0.0
stochiometry: 1.18650856648missing_elements: 1
overall:0.217640651503
Mixing AU and OS on site 2 equally
r1: 0.024bond: 0.0
stochiometry: 1.18650856648missing_elements: 1
overall:0.217640651503
Propagated from previous generation
Mixing AU and OS on site 1 equally
r1: 0.024bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398989794856
Propagated from previous generation
r1: 0.024bond: 0.0
stochiometry: 1.0missing_elements: 1
overall:0.198989794856
Mixing AU and OS on site 2 equally
r1: 0.024bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.398989794856
Propagated from previous generation
r1: 0.0263bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.40128352562
Used suggested weights
r1: 0.0263bond: 0.0
stochiometry: 1.5missing_elements: 2
overall:0.40128352562
Added anisotropy
Added extinction
Added q peak Q1 1 -0.500000 -0.500000 -0.500000 10.020830 0.050000 134.320000
download fileview on ChemRxivFigure-S4-optimization_graph-Zr-Au-Os.pdf (71.28 KiB)
0.1097
r1: 0.1086bond: 0.417477422655
missing_elements: 1overall:0.359788547718
Deleted 3 sites based on bond length
r1: 0.1858bond: 0.0659562666545
missing_elements: 2overall:0.466507138576
r1: 0.1644bond: 0.00784995693182
missing_elements: 1overall:0.255883319979
Changed AU1 to MN1
r1: 0.16bond: 0.0732135782682
missing_elements: 2overall:0.457384832454
Changed AU1 to GE1
r1: 0.1815bond: 0.0553862418727
missing_elements: 1overall:0.272481760626
Changed AU1 to ND1
r1: 0.1721bond: 0.00806450416364
missing_elements: 1overall:0.259101394783
Changed AU1 to AU1
r1: 0.1184bond: 0.0826199093591
missing_elements: 1overall:0.269772154543
Changed AU2 to MN2
r1: 0.1754bond: 0.00966710847222
missing_elements: 1overall:0.261419777305
Changed AU2 to GE2
r1: 0.115bond: 0.0408821564682
missing_elements: 0overall:0.163648545107
Changed AU2 to ND2
r1: 0.1184bond: 0.0826199093591
missing_elements: 1overall:0.269772154543
Changed AU2 to AU2
r1: 0.1581bond: 0.0639135555778
missing_elements: 2overall:0.451889627425
Changed AU1 to MN1
r1: 0.1241bond: 0.0693392899111
missing_elements: 2overall:0.435874624323
Changed AU1 to GE1
r1: 0.1313bond: 0.00913546713889
missing_elements: 1overall:0.224251289137
Changed AU1 to ND1
r1: 0.175bond: 0.00966710847222
missing_elements: 1overall:0.261261542793
Changed AU1 to AU1
r1: 0.0928bond: 0.152276513028
missing_elements: 2overall:0.443916477688
r1: 0.0929bond: 0.205121963817
missing_elements: 2overall:0.459271291057
Changed GE4 to MN4
r1: 0.0929bond: 0.205121963817
missing_elements: 2overall:0.459271291057
Changed GE4 to GE4
r1: 0.1266bond: 0.190039851655
missing_elements: 1overall:0.314349414505
Changed GE4 to ND4
r1: 0.1572bond: 0.221748405794
missing_elements: 1overall:0.347624692434
Changed GE4 to AU4
r1: 0.1072bond: 0.130180470672
missing_elements: 2overall:0.447992974411
Changed GE6 to MN6
r1: 0.1072bond: 0.130180470672
missing_elements: 2overall:0.447992974411
Changed GE6 to GE6
r1: 0.1787bond: 0.353428120345
missing_elements: 1overall:0.389198937057
Changed GE6 to ND6
r1: 0.2105bond: 0.188617192239
missing_elements: 1overall:0.369210373499
Changed GE6 to AU6
r1: 0.1109bond: 0.0858549306722
missing_elements: 2overall:0.434475493008
Changed GE4 to MN4
r1: 0.1072bond: 0.130180470672
missing_elements: 2overall:0.447992974411
Changed GE4 to GE4
r1: 0.1308bond: 0.162605412236
missing_elements: 1overall:0.308061532702
Changed GE4 to ND4
r1: 0.1564bond: 0.11725715245missing_elements: 1
overall:0.307061259401
Changed GE4 to AU4
Changed GE5 to MN5
r1: 0.1245bond: 0.0693392899111
missing_elements: 2overall:0.436108063336
Changed GE5 to GE5
r1: 0.1873bond: 0.365852590577
missing_elements: 1overall:0.399933657111
Changed GE5 to ND5
r1: 0.2142bond: 0.0640853142389
missing_elements: 1overall:0.310202802624
Changed GE5 to AU5
r1: 0.1249bond: 0.0310309493611
missing_elements: 1overall:0.232474206494
Changed GE5 to MN5
r1: 0.1313bond: 0.00913546713889
missing_elements: 1overall:0.224251289137
Changed GE5 to GE5
r1: 0.1774bond: 0.302765206705
missing_elements: 1overall:0.335484170714
Changed GE5 to ND5
r1: 0.2035bond: 0.0132058276667
missing_elements: 0overall:0.188144352959
Changed GE5 to AU5
r1: 0.1804bond: 0.0389601787318
missing_elements: 1overall:0.262875540894
Changed AU1 to MN1
r1: 0.1265bond: 0.0471861335227
missing_elements: 1overall:0.240997079272
Changed AU1 to GE1
r1: 0.0878bond: 0.0234067181818
missing_elements: 1overall:0.172273651946
Changed AU1 to ND1
r1: 0.115bond: 0.0408821564682
missing_elements: 0overall:0.163648545107
Changed AU1 to AU1
r1: 0.1174bond: 0.0863349720545
missing_elements: 1overall:0.252449902481
Changed GE5 to MN5
r1: 0.1263bond: 0.0471861335227
missing_elements: 1overall:0.240889169707
Changed GE5 to GE5
r1: 0.1757bond: 0.247426295559
missing_elements: 1overall:0.315250230023
Changed GE5 to ND5
r1: 0.2053bond: 0.0363908027091
missing_elements: 0overall:0.203698724723
Changed GE5 to AU5
r1: 0.1093bond: 0.0194790613818
missing_elements: 2overall:0.405185341325
r1: 0.0927bond: 0.0461805163636
missing_elements: 1overall:0.239135751228
Changed GE4 to MN4
r1: 0.0927bond: 0.0459580709091
missing_elements: 1overall:0.239047147096
Changed GE4 to GE4
r1: 0.0885bond: 0.000590405454545
missing_elements: 2overall:0.38526083113
Changed GE4 to ND4
r1: 0.1111bond: 0.0407727020409
missing_elements: 1overall:0.247786647413
Changed GE4 to AU4
r1: 0.0886bond: 0.0278375818182
missing_elements: 1overall:0.192789243006
Changed GE6 to MN6
r1: 0.0886bond: 0.0278375818182
missing_elements: 1overall:0.192789243006
Changed GE6 to GE6
r1: 0.1226bond: 0.2484744064missing_elements: 1
overall:0.329422609454
Changed GE6 to ND6
r1: 0.162bond: 0.0407573254773
missing_elements: 0overall:0.205551039632
Changed GE6 to AU6
r1: 0.1069bond: 0.00726809672727
missing_elements: 1overall:0.211629344744
Changed GE4 to MN4
r1: 0.0886bond: 0.0278375818182
missing_elements: 1overall:0.192789243006
Changed GE4 to GE4
r1: 0.0793bond: 0.004847665missing_elements: 1
overall:0.195728895117
Changed GE4 to ND4
r1: 0.1025bond: 0.0114316730909
missing_elements: 0overall:0.143236207643
Changed GE4 to AU4
r1: 0.0605bond: 0.00483162796392
missing_elements: 1overall:0.183621305409
rank:16
r1: 0.0605bond: 0.00483162796392
missing_elements: 1overall:0.183621305409
Used suggested weights
r1: 0.0605bond: 0.00480134126955
missing_elements: 1overall:0.183609289116
Used suggested weights
r1: 0.075bond: 0.00483389059509
missing_elements: 1overall:0.192627574731
Added anisotropy
r1: 0.076bond: 0.00484726424947
missing_elements: 1overall:0.19321309445
Added extinction
Added variable occupancy for ND4
r1: 0.0606bond: 0.00886502893626
missing_elements: 0overall:0.118241566523
rank:4
r1: 0.0606bond: 0.00886496605326
missing_elements: 0overall:0.118241560805
Used suggested weights
r1: 0.0606bond: 0.00888509402254
missing_elements: 0overall:0.118249725542
Used suggested weights
r1: 0.075bond: 0.00874537676811
missing_elements: 0overall:0.127339352365
Added anisotropy
r1: 0.0761bond: 0.00874503612633
missing_elements: 0overall:0.128002856757
Added extinction
Added variable occupancy for AU4
Changed GE5 to MN5
r1: 0.0878bond: 0.0234067181818
missing_elements: 1overall:0.172273651946
Changed GE5 to GE5
r1: 0.1319bond: 0.0917094933455
missing_elements: 1overall:0.245380874965
Changed GE5 to ND5
r1: 0.168bond: 0.0143593334545
missing_elements: 0overall:0.156790504852
Changed GE5 to AU5
r1: 0.1104bond: 0.00752535418182
missing_elements: 1overall:0.213498651386
r1: 0.0924bond: 0.0275573818182
missing_elements: 1overall:0.19492837318
Changed GE4 to MN4
r1: 0.0924bond: 0.0275573818182
missing_elements: 1overall:0.19492837318
Changed GE4 to GE4
r1: 0.0891bond: 0.00494559818182
missing_elements: 1overall:0.201244228054
Changed GE4 to ND4
r1: 0.1107bond: 0.01078851675missing_elements: 0
overall:0.147107885895
Changed GE4 to AU4
r1: 0.071bond: 0.00849318962646
missing_elements: 0overall:0.124897265304
rank:6
r1: 0.071bond: 0.00849363489079
missing_elements: 0overall:0.124897319738
Used suggested weights
r1: 0.071bond: 0.00850177582593
missing_elements: 0overall:0.12489831491
Used suggested weights
r1: 0.0837bond: 0.00833271383874
missing_elements: 0overall:0.13236251104
Added anisotropy
r1: 0.0834bond: 0.00833122725749
missing_elements: 0overall:0.132191486149
Added extinction
r1: 0.0834bond: 0.00833122725749
missing_elements: 0overall:0.132191486149
Propagated from previous generation
r1: 0.0707bond: 0.00849586112387
missing_elements: 0overall:0.124711970442
r1: 0.0707bond: 0.00849535228361
missing_elements: 0overall:0.124711908673
Used suggested weights
r1: 0.0706bond: 0.00850342921215
missing_elements: 0overall:0.124650925623
Used suggested weights
r1: 0.0706bond: 0.00850342921215
missing_elements: 0overall:0.124650925623
Propagated from previous generation
r1: 0.0707bond: 0.00849535228361
missing_elements: 0overall:0.124711908673
Used suggested weights
r1: 0.0706bond: 0.00850342921215
missing_elements: 0overall:0.124650925623
rank:5
Propagated from previous generation
Added anisotropy
Added variable occupancy for AU4
Changed GE6 to MN6
r1: 0.0878bond: 0.0234067181818
missing_elements: 1overall:0.172273651946
Changed GE6 to GE6
r1: 0.1214bond: 0.0921168906182
missing_elements: 1overall:0.239082300976
Changed GE6 to ND6
r1: 0.164bond: 0.0137956565682
missing_elements: 0overall:0.154792534003
Changed GE6 to AU6
r1: 0.108bond: 0.0193427876364
missing_elements: 1overall:0.181711642742
Changed GE4 to MN4
r1: 0.0878bond: 0.0234067181818
missing_elements: 1overall:0.172273651946
Changed GE4 to GE4
r1: 0.0784bond: 0.0172664104545
missing_elements: 1overall:0.164065532021
Changed GE4 to ND4
r1: 0.1013bond: 0.0236838130909
missing_elements: 0overall:0.111933776252
Changed GE4 to AU4
r1: 0.0589bond: 0.0173978508545
missing_elements: 1overall:0.150454589852
rank:14
r1: 0.0589bond: 0.0173979785294
missing_elements: 1overall:0.150454174233
Used suggested weights
r1: 0.0591bond: 0.0173715465445
missing_elements: 1overall:0.150574487195
Used suggested weights
r1: 0.0738bond: 0.0174134299383
missing_elements: 1overall:0.160334169449
Added anisotropy
r1: 0.0744bond: 0.0174328506394
missing_elements: 1overall:0.160710811199
Added extinction
Added variable occupancy for ND4
r1: 0.0591bond: 0.0214967117536
missing_elements: 0overall:0.0847375693812
rank:2
r1: 0.0591bond: 0.0214964121837
missing_elements: 0overall:0.084737464914
Used suggested weights
r1: 0.0592bond: 0.0214773137001
missing_elements: 0overall:0.08480245852
Used suggested weights
r1: 0.0739bond: 0.0213558240587
missing_elements: 0overall:0.0947005564817
Added anisotropy
r1: 0.0745bond: 0.0213502759805
missing_elements: 0overall:0.095082046468
Added extinction
Added variable occupancy for AU4
r1: 0.1175bond: 0.0430174773773
missing_elements: 0overall:0.184177833185
Changed GE5 to MN5
r1: 0.115bond: 0.0408821564682
missing_elements: 0overall:0.163648545107
Changed GE5 to GE5
r1: 0.1391bond: 0.208770272582
missing_elements: 0overall:0.225425503046
Changed GE5 to ND5
r1: 0.1637bond: 0.0294452551273
missing_elements: 0overall:0.200113954793
Changed GE5 to AU5
r1: 0.1249bond: 0.0440721886909
missing_elements: 0overall:0.188689468081
Changed GE6 to MN6
r1: 0.115bond: 0.0408821564682
missing_elements: 0overall:0.163648545107
Changed GE6 to GE6
r1: 0.1299bond: 0.209697091673
missing_elements: 0overall:0.218755126995
Changed GE6 to ND6
r1: 0.1578bond: 0.00303061329545
missing_elements: 0overall:0.182053222066
Changed GE6 to AU6
r1: 0.1559bond: 0.0873826114591
missing_elements: 1overall:0.293645232949
Changed AU1 to MN1
r1: 0.1659bond: 0.0971094934682
missing_elements: 1overall:0.303559971558
Changed AU1 to GE1
r1: 0.1136bond: 0.115189191382
missing_elements: 0overall:0.192714178867
Changed AU1 to ND1
r1: 0.1184bond: 0.0826199093591
missing_elements: 1overall:0.269772154543
Changed AU1 to AU1
r1: 0.1268bond: 0.238571584886
missing_elements: 0overall:0.298106766966
r1: 0.1165bond: 0.1266976056missing_elements: 0
overall:0.217057826543
Changed GE6 to MN6
r1: 0.1165bond: 0.1266976056missing_elements: 0
overall:0.217057826543
Changed GE6 to GE6
r1: 0.1239bond: 0.485165622159
missing_elements: 0overall:0.323807447009
Changed GE6 to ND6
r1: 0.1509bond: 0.203715817127
missing_elements: 0overall:0.304990189572
Changed GE6 to AU6
Changed GE5 to MN5
r1: 0.1136bond: 0.115189191382
missing_elements: 0overall:0.192714178867
Changed GE5 to GE5
r1: 0.1366bond: 0.332293136036
missing_elements: 0overall:0.261186432094
Changed GE5 to ND5
r1: 0.1697bond: 0.10516455895missing_elements: 0
overall:0.241137055787
Changed GE5 to AU5
r1: 0.1238bond: 0.127651103523
missing_elements: 0overall:0.222424001764
Changed GE6 to MN6
r1: 0.1136bond: 0.115189191382
missing_elements: 0overall:0.192714178867
Changed GE6 to GE6
r1: 0.1208bond: 0.335788639432
missing_elements: 0overall:0.24762302556
Changed GE6 to ND6
r1: 0.1486bond: 0.103696063345
missing_elements: 0overall:0.228526013842
Changed GE6 to AU6
r1: 0.1252bond: 0.0907928113455
missing_elements: 1overall:0.295464129586
Changed GE5 to MN5
r1: 0.1184bond: 0.0826199093591
missing_elements: 1overall:0.269772154543
Changed GE5 to GE5
r1: 0.132bond: 0.445689463977
missing_elements: 0overall:0.322931387942
Changed GE5 to ND5
r1: 0.1585bond: 0.0735267152missing_elements: 1
overall:0.306752343287
Changed GE5 to AU5
Changed ND3 to MN3
r1: 0.1065bond: 0.0
missing_elements: 2overall:0.412289746294
Changed ND3 to GE3
r1: 0.1086bond: 0.417477422655
missing_elements: 1overall:0.359788547718
Changed ND3 to ND3
r1: 0.1341bond: 0.0523963953455
missing_elements: 2overall:0.452046694619
Changed ND3 to AU3
r1: 0.2049bond: 0.0
missing_elements: 2overall:0.434052375767
r1: 0.1543bond: 0.0
missing_elements: 1overall:0.246944823822
Changed AU1 to MN1
r1: 0.1688bond: 0.0362559594857
missing_elements: 2overall:0.442566619444
Changed AU1 to GE1
r1: 0.1778bond: 0.0186870301389
missing_elements: 1overall:0.249812635831
Changed AU1 to ND1
r1: 0.1575bond: 0.0
missing_elements: 1overall:0.248226276707
Changed AU1 to AU1
Changed AU2 to MN2
r1: 0.17bond: 0.0198115867556
missing_elements: 2overall:0.451807305305
Changed AU2 to GE2
r1: 0.1055bond: 0.00512689227273
missing_elements: 1overall:0.228040553631
Changed AU2 to ND2
r1: 0.1065bond: 0.0
missing_elements: 2overall:0.412289746294
Changed AU2 to AU2
r1: 0.1681bond: 0.0
missing_elements: 2overall:0.420562474976
Changed AU1 to MN1
r1: 0.1318bond: 0.0
missing_elements: 3overall:0.692076908381
Changed AU1 to GE1
r1: 0.1343bond: 0.0187420753389
missing_elements: 2overall:0.417190763047
Changed AU1 to ND1
r1: 0.1696bond: 0.0198115867556
missing_elements: 2overall:0.451639304781
Changed AU1 to AU1
r1: 0.119bond: 0.0
missing_elements: 2overall:0.399996212055
Changed GE5 to MN5
r1: 0.132bond: 0.0
missing_elements: 3overall:0.692163980203
Changed GE5 to GE5
r1: 0.1893bond: 0.342177383177
missing_elements: 2overall:0.580225835387
Changed GE5 to ND5
r1: 0.2177bond: 0.0
missing_elements: 2overall:0.456637511898
Changed GE5 to AU5
r1: 0.1291bond: 0.01834854
missing_elements: 1overall:0.228152883586
Changed GE5 to MN5
r1: 0.1343bond: 0.0187420753389
missing_elements: 2overall:0.417190763047
Changed GE5 to GE5
r1: 0.176bond: 0.351327850145
missing_elements: 2overall:0.53638530557
Changed GE5 to ND5
r1: 0.2018bond: 0.0442421001389
missing_elements: 1overall:0.293338104177
Changed GE5 to AU5
r1: 0.1767bond: 0.0171570616682
missing_elements: 1overall:0.248426143996
Changed AU1 to MN1
r1: 0.1289bond: 0.0203920145833
missing_elements: 2overall:0.41548248566
Changed AU1 to GE1
r1: 0.0796bond: 0.0175236754545
missing_elements: 2overall:0.351266106767
Changed AU1 to ND1
r1: 0.1055bond: 0.00512689227273
missing_elements: 1overall:0.228040553631
Changed AU1 to AU1
r1: 0.1217bond: 0.0465429842missing_elements: 1
overall:0.238090507532
Changed GE5 to MN5
r1: 0.1288bond: 0.0203608868056
missing_elements: 2overall:0.415418055328
Changed GE5 to GE5
r1: 0.1751bond: 0.32067854485missing_elements: 2
overall:0.525950710949
Changed GE5 to ND5
r1: 0.2029bond: 0.0372589098167
missing_elements: 1overall:0.289609964466
Changed GE5 to AU5
r1: 0.1038bond: 0.0369445118182
missing_elements: 1overall:0.223771459791
r1: 0.085bond: 0.0170392936364
missing_elements: 1overall:0.1861050017
Changed GE4 to MN4
r1: 0.085bond: 0.0170392936364
missing_elements: 1overall:0.1861050017
Changed GE4 to GE4
r1: 0.0812bond: 0.000685474090909
missing_elements: 1overall:0.194964813624
Changed GE4 to ND4
r1: 0.1046bond: 0.0431870909091
missing_elements: 0overall:0.158745700855
Changed GE4 to AU4
r1: 0.0586bond: 0.000596240592228
missing_elements: 1overall:0.180620086795
rank:15
r1: 0.0586bond: 0.00059616457237
missing_elements: 1overall:0.18061840891
Used suggested weights
r1: 0.0587bond: 0.000577721506399
missing_elements: 1overall:0.180654229002
Used suggested weights
r1: 0.074bond: 0.000610509338557
missing_elements: 1overall:0.190054915972
Added anisotropy
r1: 0.0752bond: 0.000610270301601
missing_elements: 1overall:0.190746575532
Added extinction
Added variable occupancy for ND4
r1: 0.0586bond: 0.0387057581784
missing_elements: 0overall:0.127229794343
rank:7
r1: 0.0586bond: 0.0385386360154
missing_elements: 0overall:0.127175339832
Used suggested weights
r1: 0.0588bond: 0.0386293393816
missing_elements: 0overall:0.127367684058
Used suggested weights
r1: 0.074bond: 0.0383595815714
missing_elements: 0overall:0.138287408788
Added anisotropy
r1: 0.0751bond: 0.0383469342913
missing_elements: 0overall:0.139034038494
Added extinction
Added variable occupancy for AU4
r1: 0.0813bond: 0.0176052572727
missing_elements: 1overall:0.16596375627
Changed GE6 to MN6
r1: 0.0813bond: 0.0176052572727
missing_elements: 1overall:0.16596375627
Changed GE6 to GE6
r1: 0.1173bond: 0.198488252273
missing_elements: 1overall:0.27348036996
Changed GE6 to ND6
r1: 0.1554bond: 0.0180342790909
missing_elements: 0overall:0.15361640376
Changed GE6 to AU6
r1: 0.1024bond: 0.0154615681818
missing_elements: 1overall:0.176916654282
Changed GE4 to MN4
r1: 0.0813bond: 0.0176052572727
missing_elements: 1overall:0.16596375627
Changed GE4 to GE4
r1: 0.0715bond: 0.000539510454545
missing_elements: 1overall:0.152967282723
Changed GE4 to ND4
r1: 0.0948bond: 0.0331620027273
missing_elements: 0overall:0.112355497678
Changed GE4 to AU4
r1: 0.0646bond: 0.0173161377273
missing_elements: 1overall:0.155237102325
r1: 0.0646bond: 0.0173161377273
missing_elements: 1overall:0.155237102325
Used suggested weights
r1: 0.0645bond: 0.0173161377273
missing_elements: 1overall:0.155169695978
Used suggested weights
r1: 0.0645bond: 0.0173161377273
missing_elements: 1overall:0.155169695978
Propagated from previous generation
r1: 0.0646bond: 0.0173161377273
missing_elements: 1overall:0.155237102325
Used suggested weights
r1: 0.0645bond: 0.0173161377273
missing_elements: 1overall:0.155169695978
Propagated from previous generation
r1: 0.0817bond: 0.0176052572727
missing_elements: 1overall:0.166204007094
Added anisotropy
Added extinction
r1: 0.0813bond: 0.0176052572727
missing_elements: 1overall:0.16596375627
Propagated from previous generation
r1: 0.0637bond: 0.0173161377273
missing_elements: 1overall:0.154628553072
r1: 0.0637bond: 0.0173161377273
missing_elements: 1overall:0.154628553072
Used suggested weights
r1: 0.0637bond: 0.0173707922727
missing_elements: 1overall:0.154648687373
Used suggested weights
Added anisotropy
r1: 0.0474bond: 0.000549904515013
missing_elements: 1overall:0.136347416932
r1: 0.0473bond: 0.000550112885274
missing_elements: 1overall:0.136282046996
Used suggested weights
r1: 0.0473bond: 0.000550112885274
missing_elements: 1overall:0.136282046996
Propagated from previous generation
r1: 0.0471bond: 0.000469736312242
missing_elements: 1overall:0.136155463291
Used suggested weights
r1: 0.0471bond: 0.000469736312242
missing_elements: 1overall:0.136155463291
Propagated from previous generation
r1: 0.0473bond: 0.000550112885274
missing_elements: 1overall:0.136282046996
Used suggested weights
r1: 0.0471bond: 0.000469736312242
missing_elements: 1overall:0.136155463291
rank:8
Propagated from previous generation
r1: 0.0652bond: 0.000484304749258
missing_elements: 1overall:0.148256420403
Added anisotropy
r1: 0.0669bond: 0.000501334941006
missing_elements: 1overall:0.149287481568
Added extinction
Added variable occupancy for ND4
r1: 0.0475bond: 0.0302913919464
missing_elements: 0overall:0.078669187853
r1: 0.0474bond: 0.0302995993985
missing_elements: 0overall:0.0785888097091
Used suggested weights
r1: 0.0474bond: 0.0302995993985
missing_elements: 0overall:0.0785888097091
rank:1
Propagated from previous generation
r1: 0.0472bond: 0.0308731414224
missing_elements: 0overall:0.0785952433366
Used suggested weights
r1: 0.0472bond: 0.0308731414224
missing_elements: 0overall:0.0785952433366
Propagated from previous generation
r1: 0.0474bond: 0.0302995993985
missing_elements: 0overall:0.0785888097091
Used suggested weights
r1: 0.0472bond: 0.0308731414224
missing_elements: 0overall:0.0785952433366
Propagated from previous generation
r1: 0.0653bond: 0.030446624903
missing_elements: 0overall:0.0922939034073
Added anisotropy
r1: 0.0669bond: 0.0302451372968
missing_elements: 0overall:0.0933455927463
Added extinction
Added variable occupancy for AU4
Changed GE5 to MN5
r1: 0.0796bond: 0.0175236754545
missing_elements: 2overall:0.351266106767
Changed GE5 to GE5
r1: 0.1232bond: 0.229149799759
missing_elements: 2overall:0.455918877147
Changed GE5 to ND5
r1: 0.1614bond: 0.0328270713455
missing_elements: 1overall:0.232781836445
Changed GE5 to AU5
r1: 0.1042bond: 0.0144398209091
missing_elements: 1overall:0.177381769366
r1: 0.0851bond: 0.0170654754545
missing_elements: 1overall:0.167992999726
Changed GE4 to MN4
r1: 0.0851bond: 0.0170654754545
missing_elements: 1overall:0.167992999726
Changed GE4 to GE4
r1: 0.0801bond: 0.000744710454545
missing_elements: 1overall:0.158013056108
Changed GE4 to ND4
r1: 0.1026bond: 0.0324037272727
missing_elements: 0overall:0.116553088411
Changed GE4 to AU4
r1: 0.0585bond: 0.00058985998029
missing_elements: 1overall:0.14362894603
rank:13
r1: 0.0585bond: 0.000589840833784
missing_elements: 1overall:0.143628315796
Used suggested weights
r1: 0.0588bond: 0.000571745726154
missing_elements: 1overall:0.143789378139
Used suggested weights
r1: 0.0745bond: 0.000604149585732
missing_elements: 1overall:0.153390614201
Added anisotropy
r1: 0.0749bond: 0.000604075384428
missing_elements: 1overall:0.153620339158
Added extinction
Added variable occupancy for ND4
r1: 0.0586bond: 0.0289358515649
missing_elements: 0overall:0.0869231896659
r1: 0.0585bond: 0.0289367948183
missing_elements: 0overall:0.086849309133
Used suggested weights
r1: 0.0585bond: 0.0289367948183
missing_elements: 0overall:0.086849309133
rank:3
Propagated from previous generation
r1: 0.0588bond: 0.0288986202357
missing_elements: 0overall:0.087058824193
Used suggested weights
r1: 0.0745bond: 0.0286602482613
missing_elements: 0overall:0.097903975892
Added anisotropy
r1: 0.0749bond: 0.0286569972406
missing_elements: 0overall:0.0981652132546
Added extinction
Added variable occupancy for AU4
Changed GE6 to MN6
r1: 0.0796bond: 0.0175236754545
missing_elements: 2overall:0.351266106767
Changed GE6 to GE6
r1: 0.1156bond: 0.119461543182
missing_elements: 2overall:0.413824311874
Changed GE6 to ND6
r1: 0.1565bond: 0.0181108245455
missing_elements: 1overall:0.222320776821
Changed GE6 to AU6
r1: 0.1016bond: 6.76545454545e-06
missing_elements: 1overall:0.187163871335
Changed GE4 to MN4
r1: 0.0796bond: 0.0175236754545
missing_elements: 2overall:0.351266106767
Changed GE4 to GE4
r1: 0.0701bond: 0.000630545454545
missing_elements: 2overall:0.338534746937
Changed GE4 to ND4
r1: 0.0927bond: 0.0
missing_elements: 1overall:0.182644475579
Changed GE4 to AU4
r1: 0.0617bond: 0.0175179402814
missing_elements: 2overall:0.339329231772
r1: 0.0617bond: 0.0175184872445
missing_elements: 2overall:0.339328283054
Used suggested weights
r1: 0.0619bond: 0.0175248602721
missing_elements: 2overall:0.339455130952
Used suggested weights
r1: 0.0796bond: 0.0177533283997
missing_elements: 2overall:0.350997029339
Added anisotropy
r1: 0.0791bond: 0.0177558716789
missing_elements: 2overall:0.350688263618
Added extinction
r1: 0.0791bond: 0.0177558716789
missing_elements: 2overall:0.350688263618
Propagated from previous generation
r1: 0.061bond: 0.0175164604349
missing_elements: 2overall:0.338847389953
r1: 0.061bond: 0.0175170394755
missing_elements: 2overall:0.338846384404
Used suggested weights
r1: 0.0612bond: 0.0175237011949
missing_elements: 2overall:0.338973504857
Used suggested weights
Added anisotropy
Added variable occupancy for GE5
r1: 0.0429bond: 0.000616859294992
missing_elements: 2overall:0.320245251073
r1: 0.0428bond: 0.000616935678279
missing_elements: 2overall:0.320168658117
Used suggested weights
r1: 0.0428bond: 0.000616935678279
missing_elements: 2overall:0.320168658117
rank:20
Propagated from previous generation
r1: 0.0432bond: 0.000547719738654
missing_elements: 2overall:0.32045191472
Used suggested weights
r1: 0.063bond: 0.000580427946267
missing_elements: 2overall:0.33414801079
Added anisotropy
r1: 0.0651bond: 0.000579870782309
missing_elements: 2overall:0.33546362054
Added extinction
Added variable occupancy for ND4
r1: 0.1175bond: 0.0795663686364
missing_elements: 0overall:0.199800569136
r1: 0.1083bond: 0.0655992413636
missing_elements: 0overall:0.17028300703
Changed GE6 to MN6
r1: 0.1083bond: 0.0655992413636
missing_elements: 0overall:0.17028300703
Changed GE6 to GE6
r1: 0.1244bond: 0.304509734655
missing_elements: 0overall:0.242505269901
Changed GE6 to ND6
r1: 0.1537bond: 0.0876139383818
missing_elements: 0overall:0.224357887333
Changed GE6 to AU6
r1: 0.1267bond: 0.0739745504545
missing_elements: 0overall:0.18483105886
Changed GE4 to MN4
r1: 0.1083bond: 0.0655992413636
missing_elements: 0overall:0.17028300703
Changed GE4 to GE4
r1: 0.0932bond: 0.0986827872727
missing_elements: 0overall:0.154259868483
Changed GE4 to ND4
r1: 0.1047bond: 0.0986672036364
missing_elements: 0overall:0.180587269034
Changed GE4 to AU4
r1: 0.0786bond: 0.0988109414883
missing_elements: 0overall:0.143703947831
r1: 0.0785bond: 0.0988097114505
missing_elements: 0overall:0.143627609919
Used suggested weights
r1: 0.0785bond: 0.0988097114505
missing_elements: 0overall:0.143627609919
Propagated from previous generation
r1: 0.0778bond: 0.0991781993664
missing_elements: 0overall:0.143223038048
Used suggested weights
r1: 0.0778bond: 0.0991781993664
missing_elements: 0overall:0.143223038048
Propagated from previous generation
r1: 0.0785bond: 0.0988097114505
missing_elements: 0overall:0.143627609919
Used suggested weights
r1: 0.0778bond: 0.0991781993664
missing_elements: 0overall:0.143223038048
rank:12
Propagated from previous generation
r1: 0.093bond: 0.0981874287392
missing_elements: 0overall:0.154678117827
Added anisotropy
r1: 0.0924bond: 0.0981927570457
missing_elements: 0overall:0.154226086375
Added extinction
r1: 0.0924bond: 0.0981927570457
missing_elements: 0overall:0.154226086375
Propagated from previous generation
r1: 0.078bond: 0.0988164039756
missing_elements: 0overall:0.143211659767
r1: 0.0779bond: 0.0988153459464
missing_elements: 0overall:0.143134567894
Used suggested weights
r1: 0.0779bond: 0.0988153459464
missing_elements: 0overall:0.143134567894
Propagated from previous generation
r1: 0.0772bond: 0.0991838220203
missing_elements: 0overall:0.142727368419
Used suggested weights
r1: 0.0772bond: 0.0991838220203
missing_elements: 0overall:0.142727368419
Propagated from previous generation
r1: 0.0779bond: 0.0988153459464
missing_elements: 0overall:0.143134567894
Used suggested weights
r1: 0.0772bond: 0.0991838220203
missing_elements: 0overall:0.142727368419
rank:11
Propagated from previous generation
Added anisotropy
Added variable occupancy for ND4
Changed GE5 to MN5
r1: 0.1055bond: 0.00512689227273
missing_elements: 1overall:0.228040553631
Changed GE5 to GE5
r1: 0.1271bond: 0.344468395491
missing_elements: 1overall:0.324043953317
Changed GE5 to ND5
r1: 0.1536bond: 0.0653932331636
missing_elements: 1overall:0.282114852588
Changed GE5 to AU5
r1: 0.1155bond: 0.0666263504545
missing_elements: 0overall:0.175091223662
Changed GE6 to MN6
r1: 0.1055bond: 0.00512689227273
missing_elements: 1overall:0.228040553631
Changed GE6 to GE6
r1: 0.1179bond: 0.169127463182
missing_elements: 1overall:0.264493162016
Changed GE6 to ND6
r1: 0.1483bond: 0.0286210513636
missing_elements: 1overall:0.260837742704
Changed GE6 to AU6
r1: 0.0911bond: 0.000901824520487
missing_elements: 0overall:0.142902152042
r1: 0.0904bond: 0.000901963216486
missing_elements: 0overall:0.142531828169
Used suggested weights
r1: 0.0904bond: 0.000901963216486
missing_elements: 0overall:0.142531828169
Propagated from previous generation
r1: 0.0892bond: 0.000921630714917
missing_elements: 0overall:0.141879405473
Used suggested weights
r1: 0.0892bond: 0.000921630714917
missing_elements: 0overall:0.141879405473
Propagated from previous generation
r1: 0.0904bond: 0.000901963216486
missing_elements: 0overall:0.142531828169
Used suggested weights
r1: 0.0892bond: 0.000921630714917
missing_elements: 0overall:0.141879405473
rank:10
Propagated from previous generation
r1: 0.1022bond: 0.000900535271027
missing_elements: 0overall:0.148570836644
Added anisotropy
r1: 0.0996bond: 0.000899819994615
missing_elements: 0overall:0.147277328691
Added extinction
r1: 0.0996bond: 0.000899819994615
missing_elements: 0overall:0.147277328691
Propagated from previous generation
r1: 0.088bond: 0.000901211793327
missing_elements: 0overall:0.141262372495
r1: 0.0878bond: 0.000918395043561
missing_elements: 0overall:0.141160860205
Used suggested weights
r1: 0.0878bond: 0.000918395043561
missing_elements: 0overall:0.141160860205
Propagated from previous generation
r1: 0.0864bond: 0.000920890055987
missing_elements: 0overall:0.140385019527
Used suggested weights
r1: 0.0864bond: 0.000920890055987
missing_elements: 0overall:0.140385019527
Propagated from previous generation
r1: 0.0878bond: 0.000918395043561
missing_elements: 0overall:0.141160860205
Used suggested weights
r1: 0.0864bond: 0.000920890055987
missing_elements: 0overall:0.140385019527
rank:9
Propagated from previous generation
Added anisotropy
r1: 0.1232bond: 0.00114731045455
missing_elements: 0overall:0.166175865492
Added variable occupancy for AU1
Changed GE4 to MN4
r1: 0.1055bond: 0.00512689227273
missing_elements: 1overall:0.228040553631
Changed GE4 to GE4
r1: 0.0865bond: 0.0356644936364
missing_elements: 1overall:0.212873561238
Changed GE4 to ND4
r1: 0.097bond: 0.0
missing_elements: 1overall:0.221215850745
Changed GE4 to AU4
r1: 0.1483bond: 0.0022672
missing_elements: 1overall:0.245878503984
Changed AU1 to MN1
r1: 0.1631bond: 0.0
missing_elements: 2overall:0.436801519457
Changed AU1 to GE1
r1: 0.1034bond: 0.0365252559091
missing_elements: 1overall:0.241541040705
Changed AU1 to ND1
r1: 0.1065bond: 0.0
missing_elements: 2overall:0.412289746294
Changed AU1 to AU1
r1: 0.1185bond: 0.142044020455
missing_elements: 0overall:0.223903703308
r1: 0.1075bond: 0.130904023182
missing_elements: 0overall:0.193914207585
Changed GE6 to MN6
r1: 0.1075bond: 0.130904023182
missing_elements: 0overall:0.193914207585
Changed GE6 to GE6
r1: 0.1168bond: 0.434099026364
missing_elements: 0overall:0.267947240687
Changed GE6 to ND6
r1: 0.1449bond: 0.141029470455
missing_elements: 0overall:0.241428226006
Changed GE6 to AU6
r1: 0.1246bond: 0.160602622273
missing_elements: 0overall:0.216560991325
Changed GE4 to MN4
r1: 0.1075bond: 0.130904023182
missing_elements: 0overall:0.193914207585
Changed GE4 to GE4
r1: 0.0893bond: 0.179581619545
missing_elements: 0overall:0.176190168042
Changed GE4 to ND4
r1: 0.1011bond: 0.179803648182
missing_elements: 0overall:0.204554447145
Changed GE4 to AU4
Changed GE5 to MN5
r1: 0.1034bond: 0.0365252559091
missing_elements: 1overall:0.241541040705
Changed GE5 to GE5
r1: 0.126bond: 0.418231607273
missing_elements: 1overall:0.341896770255
Changed GE5 to ND5
r1: 0.1602bond: 0.148196360691
missing_elements: 1overall:0.322129020419
Changed GE5 to AU5
r1: 0.1144bond: 0.127202147727
missing_elements: 0overall:0.197583752044
Changed GE6 to MN6
r1: 0.1034bond: 0.0365252559091
missing_elements: 1overall:0.241541040705
Changed GE6 to GE6
r1: 0.1121bond: 0.307517871818
missing_elements: 1overall:0.300098877798
Changed GE6 to ND6
r1: 0.1413bond: 0.0984633213636
missing_elements: 1overall:0.29018731963
Changed GE6 to AU6
r1: 0.1229bond: 0.0514658559091
missing_elements: 0overall:0.190982816332
Changed GE4 to MN4
r1: 0.1034bond: 0.0365252559091
missing_elements: 1overall:0.241541040705
Changed GE4 to GE4
r1: 0.0798bond: 0.0846730031818
missing_elements: 1overall:0.225941112021
Changed GE4 to ND4
r1: 0.0912bond: 0.0475016377273
missing_elements: 1overall:0.238710673957
Changed GE4 to AU4
r1: 0.0655bond: 0.084792365missing_elements: 1
overall:0.21456317997
r1: 0.0661bond: 0.084792365missing_elements: 1
overall:0.215065929239
Used suggested weights
r1: 0.0713bond: 0.0847475286364
missing_elements: 1overall:0.219316961427
Used suggested weights
r1: 0.0817bond: 0.0846730031818
missing_elements: 1overall:0.227377797029
Added anisotropy
Added extinction
r1: 0.0798bond: 0.0846730031818
missing_elements: 1overall:0.225941112021
Propagated from previous generation
r1: 0.065bond: 0.084792365missing_elements: 1
overall:0.214142460549
r1: 0.0654bond: 0.084792365missing_elements: 1
overall:0.214479164894
Used suggested weights
r1: 0.0689bond: 0.0847142559091
missing_elements: 1overall:0.217358628564
Used suggested weights
Added anisotropy
r1: 0.1275bond: 0.359780415missing_elements: 0
overall:0.260301629252
Changed GE4 to MN4
r1: 0.1121bond: 0.307517871818
missing_elements: 1overall:0.300098877798
Changed GE4 to GE4
r1: 0.0999bond: 0.328301422273
missing_elements: 1overall:0.293214578071
Changed GE4 to ND4
r1: 0.1083bond: 0.376782315455
missing_elements: 1overall:0.313598151268
Changed GE4 to AU4
r1: 0.1243bond: 0.205264328missing_elements: 1
overall:0.335702201594
r1: 0.113bond: 0.176338888missing_elements: 1
overall:0.299436905583
Changed GE6 to MN6
r1: 0.113bond: 0.175596648missing_elements: 1
overall:0.299199426973
Changed GE6 to GE6
r1: 0.1178bond: 0.500642364545
missing_elements: 0overall:0.320544835266
Changed GE6 to ND6
r1: 0.1397bond: 0.197667712missing_elements: 1
overall:0.344831084246
Changed GE6 to AU6
Changed GE5 to MN5
r1: 0.1065bond: 0.0
missing_elements: 2overall:0.412289746294
Changed GE5 to GE5
r1: 0.1205bond: 0.369737928missing_elements: 1
overall:0.360642006033
Changed GE5 to ND5
r1: 0.1457bond: 0.103257328missing_elements: 2
overall:0.481179818349
Changed GE5 to AU5
r1: 0.116bond: 0.174448488missing_elements: 1
overall:0.301153797123
Changed GE6 to MN6
r1: 0.1065bond: 0.0
missing_elements: 2overall:0.412289746294
Changed GE6 to GE6
r1: 0.1114bond: 0.352001318182
missing_elements: 1overall:0.347121895759
Changed GE6 to ND6
r1: 0.1347bond: 0.110720328missing_elements: 2
overall:0.477566510237
Changed GE6 to AU6
r1: 0.1247bond: 0.00538261090909
missing_elements: 1overall:0.255544214586
Changed GE4 to MN4
r1: 0.1065bond: 0.0
missing_elements: 2overall:0.412289746294
Changed GE4 to GE4
r1: 0.0821bond: 0.07249233
missing_elements: 1overall:0.259911697154
Changed GE4 to ND4
r1: 0.0849bond: 0.000590405454545
missing_elements: 2overall:0.401503708113
Changed GE4 to AU4
r1: 0.0693bond: 0.0724224027273
missing_elements: 1overall:0.250219989309
r1: 0.0693bond: 0.0724224027273
missing_elements: 1overall:0.250219989309
Used suggested weights
r1: 0.0692bond: 0.0723594572727
missing_elements: 1overall:0.250121152712
Used suggested weights
r1: 0.0692bond: 0.0723594572727
missing_elements: 1overall:0.250121152712
Propagated from previous generation
r1: 0.0693bond: 0.0724224027273
missing_elements: 1overall:0.250219989309
Used suggested weights
r1: 0.0692bond: 0.0723594572727
missing_elements: 1overall:0.250121152712
Propagated from previous generation
r1: 0.0831bond: 0.07249233
missing_elements: 1overall:0.260634245421
Added anisotropy
Added extinction
r1: 0.0821bond: 0.07249233
missing_elements: 1overall:0.259911697154
Propagated from previous generation
r1: 0.0681bond: 0.0724224027273
missing_elements: 1overall:0.24926944171
r1: 0.0681bond: 0.0724224027273
missing_elements: 1overall:0.24926944171
Used suggested weights
r1: 0.0681bond: 0.0723594572727
missing_elements: 1overall:0.249249660597
Used suggested weights
Added anisotropy
r1: 0.1301bond: 0.436004839091
missing_elements: 0overall:0.3186178491
Changed GE4 to MN4
r1: 0.1114bond: 0.352001318182
missing_elements: 1overall:0.347121895759
Changed GE4 to GE4
r1: 0.0846bond: 0.427246937273
missing_elements: 1overall:0.31574462806
Changed GE4 to ND4
r1: 0.0869bond: 0.438886772273
missing_elements: 1overall:0.339127967067
Changed GE4 to AU4
r1: 0.0604bond: 0.425579244446
missing_elements: 1overall:0.289093436392
rank:18
r1: 0.0604bond: 0.425570590473
missing_elements: 1overall:0.289105526124
Used suggested weights
r1: 0.0604bond: 0.425121879577
missing_elements: 1overall:0.289093055677
Used suggested weights
r1: 0.0762bond: 0.424089122368
missing_elements: 1overall:0.310827601621
Added anisotropy
r1: 0.0761bond: 0.424104301392
missing_elements: 1overall:0.310675301037
Added extinction
r1: 0.0761bond: 0.424104301392
missing_elements: 1overall:0.310675301037
Propagated from previous generation
r1: 0.0602bond: 0.425580379243
missing_elements: 1overall:0.288796620669
rank:17
r1: 0.0602bond: 0.425571867417
missing_elements: 1overall:0.288808514213
Used suggested weights
r1: 0.0603bond: 0.425123014329
missing_elements: 1overall:0.288943978267
Used suggested weights
Added anisotropy
Added variable occupancy for ND6
r1: 0.263bond: 0.411819304941
missing_elements: 1overall:0.471435734056
r1: 0.1508bond: 0.0691385038409
missing_elements: 0overall:0.196069886646
Changed AU1 to MN1
r1: 0.2271bond: 0.4210584784missing_elements: 1
overall:0.448540193524
Changed AU1 to GE1
r1: 0.1617bond: 0.115030925341
missing_elements: 1overall:0.254650315863
Changed AU1 to ND1
r1: 0.148bond: 0.0690262258409
missing_elements: 0overall:0.194527732872
Changed AU1 to AU1
Changed AU2 to MN2
r1: 0.1851bond: 0.100619938977
missing_elements: 1overall:0.31543106279
Changed AU2 to GE2
r1: 0.1187bond: 0.0684332163636
missing_elements: 1overall:0.22776032226
Changed AU2 to ND2
r1: 0.1086bond: 0.417477422655
missing_elements: 1overall:0.359788547718
Changed AU2 to AU2
r1: 0.226bond: 0.442282500027
missing_elements: 1overall:0.454625224035
Changed AU1 to MN1
r1: 0.1844bond: 0.446647393491
missing_elements: 2overall:0.608402050453
Changed AU1 to GE1
r1: 0.1678bond: 0.170084958277
missing_elements: 2overall:0.467431001258
Changed AU1 to ND1
r1: 0.1852bond: 0.100995470795
missing_elements: 1overall:0.315663431058
Changed AU1 to AU1
r1: 0.1767bond: 0.372102334186
missing_elements: 1overall:0.357007860032
Changed AU1 to MN1
r1: 0.1676bond: 0.381088970109
missing_elements: 2overall:0.538500576687
Changed AU1 to GE1
r1: 0.1121bond: 0.320879701359
missing_elements: 2overall:0.471756445341
Changed AU1 to ND1
r1: 0.1187bond: 0.0683991163636
missing_elements: 1overall:0.227746008364
Changed AU1 to AU1
r1: 0.1245bond: 0.208023854164
missing_elements: 1overall:0.318556202774
r1: 0.1158bond: 0.0720466736364
missing_elements: 1overall:0.227512510986
Changed GE6 to MN6
r1: 0.1158bond: 0.0720466736364
missing_elements: 1overall:0.227512510986
Changed GE6 to GE6
r1: 0.1352bond: 0.0434142837455
missing_elements: 1overall:0.261973856751
Changed GE6 to ND6
r1: 0.1637bond: 0.0542170932955
missing_elements: 0overall:0.213433270858
Changed GE6 to AU6
Changed GE5 to MN5
r1: 0.1122bond: 0.320879701359
missing_elements: 2overall:0.471853306434
Changed GE5 to GE5
r1: 0.1369bond: 0.136023827745
missing_elements: 2overall:0.452481721958
Changed GE5 to ND5
r1: 0.165bond: 0.0713965981818
missing_elements: 1overall:0.272713342978
Changed GE5 to AU5
r1: 0.1212bond: 0.263263394073
missing_elements: 1overall:0.29619100198
Changed GE6 to MN6
r1: 0.1122bond: 0.320879701359
missing_elements: 2overall:0.471853306434
Changed GE6 to GE6
r1: 0.1292bond: 0.0177328116545
missing_elements: 2overall:0.396060476958
Changed GE6 to ND6
r1: 0.159bond: 0.0498613527273
missing_elements: 1overall:0.258908517108
Changed GE6 to AU6
r1: 0.126bond: 0.0657055527455
missing_elements: 1overall:0.230858963783
Changed GE4 to MN4
r1: 0.1122bond: 0.320879701359
missing_elements: 2overall:0.471853306434
Changed GE4 to GE4
r1: 0.1054bond: 0.300190755291
missing_elements: 2overall:0.459923412486
Changed GE4 to ND4
r1: 0.1136bond: 0.319400326291
missing_elements: 1overall:0.304638410597
Changed GE4 to AU4
r1: 0.1256bond: 0.0891406509409
missing_elements: 0overall:0.172311846918
Changed GE5 to MN5
r1: 0.1187bond: 0.0683991163636
missing_elements: 1overall:0.227746008364
Changed GE5 to GE5
r1: 0.1312bond: 0.173440346414
missing_elements: 1overall:0.29395340963
Changed GE5 to ND5
r1: 0.1556bond: 0.0800555884missing_elements: 1
overall:0.27192720252
Changed GE5 to AU5
r1: 0.1538bond: 0.4192086952missing_elements: 0
overall:0.318948663076
Changed AU1 to MN1
r1: 0.1842bond: 0.439147960741
missing_elements: 1overall:0.43786383736
Changed AU1 to GE1
r1: 0.1141bond: 0.427184579905
missing_elements: 1overall:0.331622194965
Changed AU1 to ND1
r1: 0.1086bond: 0.417477422655
missing_elements: 1overall:0.359788547718
Changed AU1 to AU1
r1: 0.1212bond: 0.3672325868missing_elements: 0
overall:0.256149441022
Changed GE5 to MN5
r1: 0.1141bond: 0.427184579905
missing_elements: 1overall:0.331622194965
Changed GE5 to GE5
r1: 0.1322bond: 0.245944913977
missing_elements: 1overall:0.318400353081
Changed GE5 to ND5
r1: 0.1579bond: 0.38684234845missing_elements: 1
overall:0.381804190783
Changed GE5 to AU5
r1: 0.1265bond: 0.3712979818missing_elements: 0
overall:0.262352239604
Changed GE6 to MN6
r1: 0.1141bond: 0.427184579905
missing_elements: 1overall:0.331622194965
Changed GE6 to GE6
r1: 0.1254bond: 0.0702404015591
missing_elements: 1overall:0.250655503329
Changed GE6 to ND6
r1: 0.1518bond: 0.103061357964
missing_elements: 1overall:0.280115139112
Changed GE6 to AU6
r1: 0.1297bond: 0.301334490891
missing_elements: 0overall:0.319060539444
r1: 0.1161bond: 0.354594738632
missing_elements: 0overall:0.284281061614
Changed GE6 to MN6
r1: 0.1161bond: 0.354594738632
missing_elements: 0overall:0.284281061614
Changed GE6 to GE6
r1: 0.1208bond: 0.279049436032
missing_elements: 0overall:0.268529500382
Changed GE6 to ND6
r1: 0.1402bond: 0.109564045905
missing_elements: 0overall:0.262317606555
Changed GE6 to AU6
Changed GE5 to MN5
r1: 0.1086bond: 0.417477422655
missing_elements: 1overall:0.359788547718
Changed GE5 to GE5
r1: 0.1171bond: 0.231595889541
missing_elements: 1overall:0.301598438956
Changed GE5 to ND5
r1: 0.1396bond: 0.370052488523
missing_elements: 1overall:0.397071788033
Changed GE5 to AU5
r1: 0.1219bond: 0.358195107177
missing_elements: 0overall:0.290879928469
Changed GE6 to MN6
r1: 0.1086bond: 0.417477422655
missing_elements: 1overall:0.359788547718
Changed GE6 to GE6
r1: 0.1117bond: 0.0181145568182
missing_elements: 1overall:0.219407963645
Changed GE6 to ND6
r1: 0.133bond: 0.0487631019091
missing_elements: 1overall:0.281570004293
Changed GE6 to AU6
r1: 0.1273bond: 0.409829635164
missing_elements: 0overall:0.309302814707
Changed GE4 to MN4
r1: 0.1086bond: 0.417477422655
missing_elements: 1overall:0.359788547718
Changed GE4 to GE4
r1: 0.0836bond: 0.485215791818
missing_elements: 1overall:0.325733248503
Changed GE4 to ND4
r1: 0.0879bond: 0.407056269545
missing_elements: 1overall:0.333843937378
Changed GE4 to AU4
r1: 0.0567bond: 0.494551878801
missing_elements: 1overall:0.293460464578
rank:19
r1: 0.0567bond: 0.494277784149
missing_elements: 1overall:0.293417046993
Used suggested weights
r1: 0.0568bond: 0.494620436833
missing_elements: 1overall:0.29367457468
Used suggested weights
r1: 0.073bond: 0.493424996224
missing_elements: 1overall:0.318122282496
Added anisotropy
r1: 0.0732bond: 0.49343506404missing_elements: 1
overall:0.318415093368
Added extinction
Added variable occupancy for ND3
r1: 0.1308bond: 0.00591311181818
missing_elements: 0overall:0.172246070626
Changed GE4 to MN4
r1: 0.1117bond: 0.0181145568182
missing_elements: 1overall:0.219407963645
Changed GE4 to GE4
r1: 0.0865bond: 0.282284453636
missing_elements: 1overall:0.304572276067
Changed GE4 to ND4
r1: 0.0862bond: 0.208728524545
missing_elements: 1overall:0.285860343611
Changed GE4 to AU4
r1: 0.1307bond: 0.405449509164
missing_elements: 0overall:0.311571233112
Changed GE6 to MN6
r1: 0.1173bond: 0.231496824086
missing_elements: 1overall:0.301737182225
Changed GE6 to GE6
r1: 0.1152bond: 0.680719135455
missing_elements: 1overall:0.440807147596
Changed GE6 to ND6
r1: 0.1359bond: 0.333853018655
missing_elements: 1overall:0.383727181741
Changed GE6 to AU6
r1: 0.2253bond: 0.0151017954591
missing_elements: 1overall:0.283762779734
r1: 0.1676bond: 0.00536835963636
missing_elements: 1overall:0.255617216196
Changed AU1 to MN1
r1: 0.2326bond: 0.0338876832727
missing_elements: 1overall:0.299199013041
Changed AU1 to GE1
r1: 0.1717bond: 0.0518265582682
missing_elements: 0overall:0.197821432876
Changed AU1 to ND1
r1: 0.1653bond: 0.00526499672727
missing_elements: 1overall:0.254637484459
Changed AU1 to AU1
Changed AU2 to MN2
r1: 0.206bond: 0.0396691536364
missing_elements: 2overall:0.478713565741
Changed AU2 to GE2
r1: 0.1465bond: 0.00499270445455
missing_elements: 1overall:0.246749170804
Changed AU2 to ND2
r1: 0.1345bond: 0.0523646553455
missing_elements: 2overall:0.452244833745
Changed AU2 to AU2
r1: 0.2462bond: 0.0599020774818
missing_elements: 1overall:0.321140708452
Changed AU1 to MN1
r1: 0.2201bond: 0.0874452321591
missing_elements: 2overall:0.512208351961
Changed AU1 to GE1
r1: 0.1988bond: 0.108778553527
missing_elements: 1overall:0.326455465281
Changed AU1 to ND1
r1: 0.2071bond: 0.0409169881818
missing_elements: 2overall:0.479923892594
Changed AU1 to AU1
r1: 0.1935bond: 0.0195517988364
missing_elements: 0overall:0.188459898891
Changed AU1 to MN1
r1: 0.206bond: 0.0424044379273
missing_elements: 1overall:0.294002823268
Changed AU1 to GE1
r1: 0.1507bond: 0.00469989875missing_elements: 1
overall:0.211975239099
Changed AU1 to ND1
r1: 0.1467bond: 0.00497772990909
missing_elements: 1overall:0.246824947877
Changed AU1 to AU1
r1: 0.1529bond: 0.0534905408318
missing_elements: 0overall:0.207740440407
Changed GE5 to MN5
r1: 0.1468bond: 0.00497772990909
missing_elements: 1overall:0.246867237085
Changed GE5 to GE5
r1: 0.1521bond: 0.435214144745
missing_elements: 1overall:0.389862946851
Changed GE5 to ND5
r1: 0.1705bond: 0.03050732665missing_elements: 1
overall:0.290078455035
Changed GE5 to AU5
r1: 0.1724bond: 0.0370468786364
missing_elements: 1overall:0.276437655841
Changed AU1 to MN1
r1: 0.2098bond: 0.0729921219636
missing_elements: 2overall:0.499600087841
Changed AU1 to GE1
r1: 0.1478bond: 0.0908787301864
missing_elements: 1overall:0.290691186475
Changed AU1 to ND1
r1: 0.1345bond: 0.0523646553455
missing_elements: 2overall:0.452244833745
Changed AU1 to AU1
r1: 0.1434bond: 0.0689992500864
missing_elements: 1overall:0.296583406268
Changed GE5 to MN5
r1: 0.1345bond: 0.0523646553455
missing_elements: 2overall:0.452244833745
Changed GE5 to GE5
r1: 0.1372bond: 0.434521081709
missing_elements: 1overall:0.411715834567
Changed GE5 to ND5
r1: 0.1525bond: 0.0568176641091
missing_elements: 2overall:0.481916491378
Changed GE5 to AU5
download fileview on ChemRxivFigure-S6-optimization_graph-Nd-Mn-Au-Ge.pdf (148.70 KiB)
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