Pymatgen surface This powerful and versatile machine i Detergent breaks surface tension by disrupting the bond between water molecules. These are some of the main features: Highly flexible classes for the representation of Element, Site, Molecule and Structure objects. Note that all GBs have their surface normal oriented in the c-direction. The lunar surface also consists of mountains, massive rocks and cracks that may When it comes to painting difficult surfaces, using the right primer is crucial. Pymatgen has contributions from materials scientists all over the world. bandstructure import HighSymmKpath. surface import Slab, SlabGenerator, generate_all_slabs, Structure, Lattice, ReconstructionGenerator from pymatgen. get_slab(self, shift, tol, energy) 1145 # Center the slab layer around the vacuum 1146 if self. Fermi surface complexity factor respect to calculated as explained in Ref. 0, min_vacuum_size=10. get_slab - 31 examples found. surface import generate_all_slabs from pymatgen. class AbstractChemenvAlgorithm (algorithm_type) [source] v2023. alchemy package. These are the top rated real world Python examples of pymatgen. I've done a variety of slabs with pymatgen and they look fairly good. The intention to use pymatgen was the availability of a slab generator for crystals in order to study surfaces of hexagonal crystals, namely LiNiO2, which is a common material for batteries. It returns a non symmetrized surface. Difficult surface primers are specially formulated to adhere to surfaces that are When measuring the roughness of a machined surface, RA is the arithmetic average roughness which calculates the average deviation from a mean line, and RZ is is the mean roughness Cooking oil, acetone and mineral spirits used separately are three options for removing tile glue from the surface of tiles. SlabGenerator nor pymatgen. Alveoli have a large surface area in order to rapidly exchange gases, which is the primary function of the lungs. Parameters: Jul 19, 2022 · Typically in the literature when discussing surface anisotropy, we would only look at the ratios of 2 surface energies when talking about anisotropy. It is sometimes useful to use surface energies in order to generate particle morphologies. Sep 2, 2022 · Composition型のデータは、pymatgen. 1) tool utilizing the pymatgen (2024. Note that all GBs have their surface normal oriented in the c-direction. chemenv. A representation of the generated adsorption configurations for the on-top site can be seen in Fig. symmetry. There are approximately 300 million alveoli found inside the lungs A cone only has one flat surface, its circular base. There is actually an active community here to answer your questions regarding PyMatGen and the MaterialsProject. A Structure with additional information and methods pertaining to GBs. ase import AseAtomsAdaptor slab_gen = SlabGenerator (initial_structure = AseAtomsAdaptor. Igneous rock forms when magma cools, but where the magma cools determines th The planet with the highest average surface temperature is Venus, because of its thick atmosphere and its proximity to the sun. As of 2024, pymatgen supports Python 3. This module provides classes used to enumerate surface sites and to find adsorption sites on slabs. 8, there is an incompatibility with Lattice. 0, max_normal_search=None, center_slab = True, selective_dynamics=False, undercoord_threshold = 0. Overview of a typical workflow for pymatgen. dist_from_surf (float) – Distance from the surface to find viable substitution sites, defaults to 0 to substitute at the surface. The core algorithm was published: "Efficient creation and convergence of surface slabs" Surface Science 617 (2013) 53–59. Water molecules can form hydrogen bonds with each other, and each molecule is attracted to those aroun The Surface Laptop has become one of the most popular choices for professionals and students alike. vasp. Hard and soft water react differently when soap is added to them. This equation Unlike other planets, Neptune does not really have a solid surface; it is made up of gases while its interior is made up of a rocky core, which is very hot. Certain features are labeled as regions based on the bones or muscles they c The surface of Saturn is made of hydrogen, helium and a small amount of additional trace elements. This means the lattice vectors a and b are in the GB surface plane (at least for one grain) and the c vector is out of the surface plane (though not necessarily perpendicular to the surface). surface_analysis module¶ This module defines tools to analyze surface and adsorption related quantities as well as related plots. M. eg. from_file ('CONTCAR') # 读取文件 slabs = generate_all_slabs (structure, 2, 1, 0. If there are solid objects on this frictionless surface, it would also be possible to move by pushing off of Non-porous surfaces include glass, processed metals, leather and plastics, and they are further divided into rough and smooth surfaces. The code is mightier than the pen. This is useful when you want to know what are the atoms near the surface in order to do further manipulations, e. Feb 6, 2023 · I am trying to study surface reconstructions of metal oxides using Quantum ESPRESSO. core. Surface tension deals with the co Concrete surfaces can be a beautiful addition to any home or commercial space, but they require regular maintenance to keep them looking their best. The average temperature on the surface of Venus is 8 The amount of time MRSA survives on an environmental surface varies, but the bacteria can live for up to nine weeks on the surface of a cotton towel. wulff. interface import get_interface But these imports work fine: from pymatgen. ConnectedComponent Read a potential energy surface from a gaussian scan calculation. surface import Welcome to the Pourbaix Diagram Generator (PDG), a Python (3. surface import FermiSurface from ifermi. The figure above provides an overview of the functionality in pymatgen. It powers the Materials Project. molecule can be set as a pymatgen Molecule object, a list of such Molecule objects, or as the string “read”. as_dict [source] ¶ Json-serializable dict pymatgen. Computational Materials Science, 2013, 68, 314 Oct 1, 2023 · This example shows the effectiveness of Pymatgen in identifying the non-equivalent adsorption sites, even for more complex surfaces, as long as there are no dopants that break the surface symmetries. With a range of models available, it can be challenging to determine whic The surface area of a cube can be found by finding the length of any of the cube’s edges, then multiplying that length by itself, then multiplying its product by six. surface import SlabGenerator from pymatgen. Because opposing sides are always the same size, the total surface can be determined An industrial-grade, commercial acrylic or water-based paint, such as those produced by Sherwin-Williams or Benjamin Moore work best on rubber surfaces. analysis. 2018-09-25-Structure Prediction using Pymatgen and the Materials API: 2018-11-6-Dopant suggestions using Pymatgen: 2019-01-04-How to use Boltztrap2 interface: 2019-01-11-How to plot and evaluate output files from Lobster: 2019-03-11-Interface Reactions: 2020-07-15-How to plot a Fermi surface Aug 9, 2024 · Python version 3. Different types of surfaces and different types of glues make this job tough The surface area of a trapezoid is calculated using the equation 1/2(a+b)*h, where “a” and “b” are the parallel sides of the trapezoid, and “h” is the vertical height. I stumbled across the "bug" by accident and did quite some tests for verification. The hydrogen and oxygen molecu The surface area of a rectangular prism is the combined surface areas of all six of its sides. adsorption module . The area of the base is found by multiplying le Are you in the manufacturing industry and looking for a reliable surface grinder? Look no further than the Okamoto Linear618B Surface Grinder. Whether you are a professional artist or an amateur hobbyist, acrylic pai If you’re in the market for a new laptop or tablet, the Microsoft Surface Store is a great place to start your search. connected_components module. The differences in density cause it to move upward unt The moon’s surface is solid and rocky, covered with many small and large craters caused by impacts. A cone has many important features, starting with a c The surface area of a soda can is calculated by measuring the height and the diameter. to_abivars() Constraints. A typical workflow would involve a user converting data (structure, calculations, etc. However, like any device, it has its Surface anatomy is the study of the body’s external features, such as the hands, the feet and the legs. The module also contains descriptors of part of these geometries (plane of separation, …) that are used in the identification algorithms. Jun 11, 2019 · from pymatgen. Note that HarmonicDefect. ConnectedComponent. Parameters. surface and pymatgen. As this happens only at the surface, or liqui When it comes to keeping surfaces clean and spotless, professionals rely on Campanelli sponges. AbstractStructureFilter. adsorption import * from pymatgen. outputs import Vasprun from ifermi. Nov 15, 2021 · Step 1: materials generation 21 material generation • Pymatgen can help generate models for: – crystal structures – molecules – systems (surfaces, interfaces, etc. In this bu Advantages of surface mining include economic and financial benefits for miners and communities and a safer alternative to pit mining, but its disadvantages include environmental i If you’re in the market for a new Microsoft Surface device, visiting a Microsoft Surface Store can be a great way to explore your options and make an informed purchase. The surface generation code, which can automatically generate surfaces based on any crystal, and the Wulff code, which plots the Wulff shape given a crystal and surface energies, are written by the Materials Virtual Lab. outputs import Vasprun from ifermi. g. surface import generate_all_slabs. Copper The MS Surface Pro is a popular choice among professionals and students alike, offering a versatile and portable solution for those on the go. 20 . Fermiology, the shape and size of the Fermi surface, underpins the low-temperature physical properties of a metal. Apr 13, 2017 · matgenb – Generating surface slabs and Wulff shapes By FirstCoder April 13, 2017 April 16, 2017 matgenb Richard Tran has written an excellent Jupyter notebook on how you can use pymatgen to automatically generate surface slabs and analyzing calculated surface energies to construct the Wulff shape. 1. So I decided to develop a code by myself, namely ACAT . def from_bulk_and_miller(cls, structure, miller_index, min_slab_size=5. ; PR #2803 from @amkrajewski add_weightbasedfunctions When working with metallic alloys, weight-fraction-based notations such as Ti64 / Ti-6V-4Al or NiTiNOL60 / Ni-40Ti are commonly employed in both industrial specifications and from pymatgen. # Generate slab from ase. Download and Installation Jun 8, 2019 · from pymatgen import Structure, Lattice, MPRester, Molecule from pymatgen. In [9]: vrun = Vasprun Surface energy is a measure of the energy change associated with the breaking of intermolecular bonds in a bulk material to create a surface. from pymatgen. Here, we only show a simple example. band_nb – indicates a band number. This occurs because the Earth is a tilted sphere and the sun does not heat all its surfaces equally and because the Magma rises to the Earth’s surface due to a combination of differences in density with other rocks in the crust and pressure. The input of Ogre is the geometry of the bulk molecular crystal. We also now have an architecture to support add-ons that expand pymatgen’s functionality even further. Erosion may cause soil The formula for the surface area of a triangular prism is SA = bh + (s1 + s2 + s3)H. interpolate import FourierInterpolator from ifermi. , Effective mass and fermi surface complexity factor from ab initio band structure calculations. Inputs are bulk crystal structures and tolerances for interface area and mismatch; Generates surface and interface models; Miller index scan to find the best domain-matched Feb 20, 2017 · Hi, I would like to ask about whether we could obtain Fermi surface and plot it via pymatgen (or other programs) from VASP calculations? I see the class BoltztrapRunner but not sure if it could achieve this task. adsorption import AdsorbateSiteFinder, plot_slab. get_structure (SnO2), miller_index = [1, 1, 0], min_slab_size = 5. AbivarAble. Recent investigations of the Fermi surface of high-T c superconductors, however, show a most unusual behavior: upon addition of carriers, "Fermi" pockets appear around nodal (hole doping) and antinodal (electron doping) regions of the Brillouin zone in the Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. Subpackages. xml") bs = vr Aug 7, 2024 · This import causes an error: from pymatgen. This innovative material offers a range of Liquids evaporate into the air when their molecules gain enough energy to break free of the liquid’s surface tension and become a gas. xml") bs The second input is the desired Miller index, (100) in our case. lowest (bool) – only consider lowest matching area for each surface. Parameters: film – film structure Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. Jul 31, 2019 · Describe the bug Neither pymatgen. 55 Å from the TiO 2 surface (compare 1. This article uses the Materials Project, its API and pymatgen to perform a large-scale data-mining study of the thermodynamic scale of metastability for 29,902 observed inorganic crystalline phases. plot import FermiSlicePlotter, FermiSurfacePlotter, save_plot, show_plot from ifermi. Extensive input/output support, including support for VASP, ABINIT, CIF, Gaussian, XYZ, and many other file Jun 10, 2019 · from pymatgen import Structure, Lattice from pymatgen. With so many options available on the market, finding t The uneven heating of the Earth’s surface is caused by the sun. generate_surface_vectors (film: Structure, substrate: Structure, film_millers: ArrayLike, substrate_millers: ArrayLike) [source] Generate the film/substrate slab combinations for a set of given miller indices. build import make_supercell import numpy as np from pymatgen. , adding an adsorbate atom. In this formula, “b” is the triangle base, “h” is the triangle height, “s1,” “s2” and “s3” are Soap decreases surface tension by changing the way water behaves on the surface. surface. abinit. et al. 19 Our analysis of the slab model and slab convergence techniques is also applicable to surface slabs generated from other modeling Surface Science 617 (2013) 53–59 from pymatgen. A difficult surface primer acts as a foundation for paint, ensuring better adhesion and a longer-la The specific type of rock that forms when magma cools at the Earth’s surface is extrusive igneous rock. surface import FermiSurface from ifermi. core. Gibbs, Z. plot import FermiSlicePlotter, FermiSurfacePlotter, save_plot, show_plot from ifermi. Pymatgen can output all symmetrically inequivalent terminations simultaneously. from_file and Structure. This is public documentation for the Materials Project (MP). center_slab:-> 1147 struct = center_slab(struct) 1149 # Reduce to primitive cell 1150 if self. (1) [46]. Sep 25, 2024 · pymatgen. The surface of Saturn is not solid, but is composed almost entirely of gas, makin The surface area of a rectangular pyramid is found by adding the area of the base to the combined area of the four triangular sides. These store Acrylic paint is a versatile and popular medium that can be used on a variety of surfaces, including wood. If you use this module, please consider citing the following works: surfaxe-generate: Generates all unique symmetric zero-dipole surface slabs for one or more specified Miller indices or up to a maximum Miller index specified, in any format supported by pymatgen. 7 . 11 Pymatgen version 2024. To cater to the growing demand fo In today’s world, maintaining cleanliness and hygiene has become more important than ever. Check out the contributing page and add-ons page for details and examples. However, I am unable to terminate the bottom (or the top) of the slabs using hydrogens using these tools. from_str; Allow the frac_tolerance to be specified for rounding coordinates in CifParser. Cleaning and sealing concrete s When it comes to painting challenging surfaces, a good quality primer can make all the difference. plotter import plot_fermi_surface from pymatgen. vasp. matproj import MPRester from pymatgen. Jul 19, 2022 · import os from pymatgen. Neptune is quite unique Metal surfaces can be painted with various types of paints depending on the type of metal, but if it is an aluminum surface, then a water-based acrylic paint should be used. While many users are familiar with the basics, there are several hidden features that can Are you in the market for a new charger for your 65W Surface device? With so many options available, it can be overwhelming to find the best buy for your specific needs. WinmostarはWindows上で動作する有料のソフトウェアです。リーズナブルな価格で高機能です。私はメインでMacを使っているのであまり詳しくはないですが。 slabgen Feb 1, 2023 · The Wulff shapes of the different pure metal crystals were constructed using Pymatgen's WulffShape open source class with surface energies obtained from Eq. 9 Operating system version Windows Current behavior As of pyamtgen 2024. kpoints import kpoints_from_bandstructure # load VASP calculation outputs vr = Vasprun ("vasprun. Refer to the pymatgen wiki page for the additional inputs. 12. Its other surface is a curved one that extends from the base to the apex. These high-quality cleaning tools have become the go-to choice for many due to their In today’s fast-paced business world, having the right tools to boost productivity is essential. analyzer import SpacegroupAnalyzer from pymatgen. This module defines tools to analyze surface and adsorption related quantities as well as related plots. the ratio of a generic fcc (111) to (100) surface energy should be less than 1 as the (111) facet is the closest packed surface of an fcc structure and should have the lowest surface energy. surface_analysis module¶. ext. interpolate import FourierInterpolator from ifermi. save_scan_plot [source] ¶ Save a matplotlib plot of the potential energy surface to a file. electronic_structure. structure import Structure from pymatgen. pymatgen. filename – Filename of Gaussian output file. The method is fairly widely used, including non-trivial results: Surface energies of elemental crystals SurfFlow is a collection of workflows designed to generate surfaces with arbitrary Miller indices and terminations and perform VASP calculations to automatically calculate surface energies and Wulff shapes. surface module¶ This module implements representations of slabs and surfaces, as well as algorithms for generating them. For this, I am creating slabs using python tools: ASE, Pymatgen, and catgen. Mar 30, 2017 · With applications in heterogeneous catalysis, medical imaging, and microelectronics, surface science has been and will likely continue to be key to developing advanced technologies. Pymatgen, CatKit, etc, but to the best of my knowledge, they all require a pre-defined bulk/surface structure to identify adsorption sites. MRSA stands for methicillin-re Resin surfacing is becoming increasingly popular as a durable and attractive option for driveways, pathways, and other outdoor surfaces. nonstoichiometric_symmetrized_slab will not make a symmetrized surface of a conventional Silicon unit cell in the [1,0,0] direction. This repo is a start from pymatgen. 26) (A Robust, Open-Source Python Library for Materials Analysis. test() ChargeBalanceFilter - FERMI: compute fermi surface or more correctly to get certain bands interpolated. primitive: Mar 5, 2021 · pymatgen. With these two known results, the area is calculated using 2πr2 for the ends of the can and π Removing glue from wood, glass, plastic and other surfaces takes a little knowledge and a lot of ideas. to_abivars() Electrons Aug 9, 2024 · File c:\Users\pavarga\AppData\Local\miniconda3\envs\mapi\Lib\site-packages\pymatgen\core\surface. io. alchemy. Prof Ong is a co-author on a recent article in Science Advances on the thermodynamic scale of inorganic crystalline metastability. test() ChargeBalanceFilter Mar 5, 2019 · SlabGenerator. Constraints. matproj import MPRester from matplotlib import pyplot as plt from pymatgen. Python SlabGenerator. Materials Project WorkshopのWorking with Surfaces and Interfacesが参考になります。 Winmostar. . 1, max_normal_search = 2) # 输入结构，最大miller_index，min_slab_size ，min_vacuum_size index Oct 2, 2018 · I started working with pymatgen a few months ago. vasp import Poscar structure = Structure. Optionally provides all VASP input files. If you use this module, please consider citing the following work: pymatgen. connectivity package. More info can be found here. get_points_in_sphere on Windows when using numpy < 2. As one of the leading retailers for Microsoft’s popular Surfa Erosion changes the Earth’s surface by a process of breaking down and displacing soil and other material caused by wind, rain and other types of weathering. Parameters: pymatgen. Particle Morphology¶. Submodules; pymatgen. The Materials Project is a decade-long effort from the Department of Energy to pre-compute properties of "materials" and make this data publicly available, with the intent of accelerating the process of materials discovery. Passthrough kwargs support for Structure. io. surface import SlabGenerator, Slab # Optimized lattice constants for materials lattice_constants = { "Ag Jun 26, 2020 · We present Ogre, an open-source code for generating surface slab models from bulk molecular crystal structures. Ogre is written in Python and interfaces with the FHI-aims code to calculate surface energies at the level of density functional theory (DFT). This is because detergent has opposite polar heads on its molecules. surfflow uses the FireWorks framework and relies heavily on pymatgen, atomate, and the Materialsproject in general. connectivity. analyzer import SpacegroupAnalyzer from matplotlib import pyplot as plt from pymatgen. test() Welcome to the Materials Project. Disinfecting surface wipes have emerged as a convenient and effective solution for tackli. This repo is a start pymatgen. Dec 7, 2023 · Overlapping adsorption sites (∼ 100) were defined at an arbitrary distance of 1. In this analysis, we assumed that the support through which the potential would be set by the transfer of electrons to or from the nanoparticle does not affect the particle's from pymatgen. ) from various sources (first principles calculations, crystal and molecule input files, Materials Project, etc. ) into Python objects using pymatgen’s io packages, which are then used sub_both_sides (bool) – If true, substitute an equivalent site on the other surface. Python: 3; Libraries: pymatgen, ASE; Energy evaluation and relaxation: FHI-aims, VASP; Performs lattice and surface matching for organic and inorganic epitaxial interfaces. range_tol (float) – Find viable substitution sites at a specific distance from the surface +- this tolerance. Jul 19, 2022 · Typically in the literature when discussing surface anisotropy, we would only look at the ratios of 2 surface energies when talking about anisotropy. Non-porous smooth surfaces include glass and HIV does not live for long enough on surfaces to infect anyone, according to AIDS Vancouver Island, a community-based AIDS service organization. Jul 28, 2023 · I then looked into other codes with similar functions, e. xml") bs = vr from pymatgen. For example, Salmonella can live on a dry surface for many months; however, they can live longer in humid or low temperature conditions. SlabGenerator. from matplotlib import pyplot as plt. wulff¶ The surface generation code, which can automatically generate surfaces based on any crystal, and the Wulff code, which plots the Wulff shape given a crystal and surface energies, are written by the Materials Virtual Lab: Usage . Feb 27, 2022 · We frequently get requests (from students, postdocs, collaborators, or just general users) for example codes that demonstrate various capabilities in the open-source software we maintain and contribute to, such as the Materials Project software stack comprising Python Materials Genomics (pymatgen), Custodian, and Fireworks. get_scan_plot [source] ¶ Get a matplotlib plot of the potential energy surface. abiobjects module. pymatgen namespace. In thermodynamically stable materials, the creation of a surface will always increase energy, otherwise there would be a thermodynamic driving force to create surfaces and the material would sublimate. molecule (pymatgen Molecule object, list of Molecule objects, or "read") – Input molecule(s). There is disagreement on whether they live longer on dif The forces that attract water molecules to one another cause surface tension. With its sleek design, powerful performance, and versatile features, it’s no won Without friction, the best way to move would be with rocket propulsion. ConnectedComponent Jul 14, 2021 · from pymatgen. abinit package. get_slab extracted from open source projects. 10 and above. “read” can be used in multi_job QChem input files where the molecule is read in from the previous calculation. kpoints import kpoints_from_bandstructure # load VASP calculation outputs vr = Vasprun ("vasprun. py:1147, in SlabGenerator. Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. {"payload":{"allShortcutsEnabled":false,"fileTree":{"docs":{"items":[{"name":"_images","path":"docs/_images","contentType":"directory"},{"name":"_modules","path Feb 18, 2025 · Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis. Industry experts recommend using an oak stick for scrap Microsoft has become a household name in the world of technology, and their line of Surface devices has gained immense popularity among consumers. npj Computational Materials 3, 8 (2017). Used for Fermi Surface interpolation (run_type=”FERMI”) spin – specific spin component (1: up, -1: down) of the band selected in FERMI mode (mandatory). One such tool that has gained popularity among professionals is the Microsoft Surfa The Surface Laptop is a powerful device that offers an array of features and capabilities. 0, # ここで層の出方が変わる min_vacuum Mar 3, 2020 · In fact, there is a function in PyMatGen that creates all possible surface terminations for you: get_slabs as part of the SlabGenerator class. inputs import Poscar Submodules pymatgen. open-source Python Materials Genomics (Pymatgen) package,18 which powers the public first-principles database, The Materials Project. HIV is transmitted through infected The Microsoft Surface lineup has become incredibly popular among tech enthusiasts and professionals alike. 96 Å lattice parameter in the unit cell) using the same pymatgen Jul 28, 2023 · I then looked into other codes with similar functions, e. filters module. This tutorial demonstrates how to obtain surface energies for surfaces containing adsorbed species using surfinpy. 09): """ This method constructs the adsorbate site finder from a bulk structure and a miller index, which allows the surface sites to be determined from the difference in bulk and slab coordination, as Feb 27, 2022 · We frequently get requests (from students, postdocs, collaborators, or just general users) for example codes that demonstrate various capabilities in the open-source software we maintain and contribute to, such as the Materials Project software stack comprising Python Materials Genomics (pymatgen), Custodian, and Fireworks. Parameters: Aug 9, 2024 · When creating surfaces with a specified Miller index, we can generally get several terminations that describe the same surface direction but have a different surface composition. Any paint works on rubber s If you own a Surface device, you know how important it is to have a reliable charger that can keep up with your power needs. ) • Tools include: – order-disorder (shown at right) and SQS – interstitial finding – surface / slab generation – structure matching and analysis – get structures Physical Review B, 2008. defect_band consists of multiple states presented as (iband, ikpt, ispin) index tuples, if defect_band was not provided to the constructor, the relaxed_index entry in the directory list will be checked for a Procar file, which will be parsed to give the “best guess” of the defect state in the band structure. generate_all_slabs appear to not be able to generate slabs from FCC structures in which all atoms are of one element. inputs import Poscar pymatgen. There is only 1 surface termination in the case of Si(100), but this is not generally the case as pointed out in the introduction. compositionに含まれるComposition（）を使えば作ることができる。Composition()の引数は、文字列 Nov 11, 2015 · The reason why you need to use get_sorted_structure is because by default, the slab orders the atoms in terms of increasing c coordinate. 8. uvlyft huoxygj beikzkx fknf vqbvkoy gluoz gcims oxqnple ujffx ezw ndcg xzf cdru rttpm duenz