### Verify AIRSS Installation Source: https://airss-docs.github.io/zh/installation This command is used to verify that the AIRSS installation ran as expected. The output will indicate the status of essential, recommended, and optional components and may run example calculations. ```bash $ ``` -------------------------------- ### AIRSS Atom Packing Setup and Output Source: https://airss-docs.github.io/tutorials/examples Packs atoms into a fixed nanotube structure. This example demonstrates setting up the packing simulation and presents the resulting data, showing the energy and structural information for different configurations. ```shell $-pp3 -max 100 -seed AB $-r -t 10 ``` -------------------------------- ### Extract and Navigate AIRSS Archive Source: https://airss-docs.github.io/zh/installation This snippet demonstrates how to extract the AIRSS software archive using tar and then navigate into the extracted directory. It's the initial step for setting up the software. ```bash $tar -xvf airss-0.9.1.tgz ./._airss-0.9.1 airss-0.9.1/ airss-0.9.1/._bin airss-0.9.1/bin/ ... airss-0.9.1/bin/castep2res airss-0.9.1/bin/._crud.pl airss-0.9.1/bin/crud.pl $cd airss-0.9.1 ``` -------------------------------- ### AIRSS Defect Search Setup and Output Source: https://airss-docs.github.io/tutorials/examples Searches for defects by randomizing atom positions within a bulk crystal. This example includes setup commands and displays the resulting defect data, highlighting a low-energy defect with symmetry. ```shell $> check-this.res $-pp3 -max 100 -seed AB $-r -t 10 ``` -------------------------------- ### Initial Hydrogen Simulation Setup Source: https://airss-docs.github.io/tutorials/examples This snippet demonstrates the initial setup for a hydrogen simulation at 100 GPa. It includes defining simulation parameters in a .cell file and executing a preliminary search command. ```shell $cat H.cell #VARVOL=2.5 #SPECIES=H #NATOM=8 #SLACK=0.25 #OVERLAP=0.1 #MINSEP=1 H-H=0.7 #COMPACT KPOINTS_MP_SPACING 0.07 SYMMETRY_GENERATE SNAP_TO_SYMMETRY %BLOCK SPECIES_POT QC5 %ENDBLOCK SPECIES_POT $-press 100 -max 10 -seed H $-r H-99432-8459-3 100.01 2.301 -13.670 8 H P21/c 1 H-99432-8459-10 100.04 2.301 0.001 8 H Pnma 1 H-99432-8459-6 100.00 2.305 0.002 8 H C2 1 H-99432-8459-9 100.02 2.309 0.013 8 H P1 1 H-99432-8459-5 99.95 2.334 0.015 8 H Cmce 1 H-99432-8459-1 100.01 2.335 0.016 8 H I41/acd 1 H-99432-8459-8 99.99 2.336 0.016 8 H I41/acd 1 H-99432-8459-7 99.97 2.341 0.022 8 H C2/c 1 H-99432-8459-4 99.98 2.243 0.028 8 H Fmmm 1 H-99432-8459-2 100.00 2.172 0.098 8 H P-1 1 ``` -------------------------------- ### Verify AIRSS Installation (Shell) Source: https://airss-docs.github.io/getting-started/installation This command is used to verify the AIRSS installation. The output indicates the status of essential, recommended, and optional components and attempts to run example calculations. ```Shell $ ``` -------------------------------- ### Install and Clean AIRSS Utilities (Shell) Source: https://airss-docs.github.io/getting-started/installation Executes the default installation and cleanup process for AIRSS using make commands. This step compiles and installs the necessary utilities. ```Shell make install ; make neat ``` -------------------------------- ### Perform Default AIRSS Installation Source: https://airss-docs.github.io/zh/installation Executes the compound command to perform a default installation of AIRSS. This typically involves compiling the utilities and placing them in the appropriate directories. ```bash $; make install ; make neat ``` -------------------------------- ### Search SiO2 Polymorphs with AIRSS and Vashishta Potential Source: https://airss-docs.github.io/zh/examples This example illustrates how to perform a symmetry unconstrained search for SiO2 polymorphs using AIRSS and the Vashishta potential. It shows the setup in a .cell file, including variable volume and species definitions, and the subsequent execution of the 'gulp' command with specific parameters for the search. ```plaintext $cat SiO2.cell #VARVOL=35 #SPECIES=Si%NUM=1,O%NUM=2 #NFORM=2-4 #MINSEP=1.0 Si-Si=3.00 Si-O=1.60 O-O=2.58 #COMPACT ``` ```shell $-gulp -max 100 -seed SiO2 $-u 0.1 -r -t 10 SiO2-78871-6919-74 0.00 35.097 -33.285 3 SiO2 P3221 2 SiO2-78871-6919-96 0.00 36.042 0.095 4 SiO2 Fdd2 2 SiO2-78871-6919-93 0.00 36.509 0.216 4 SiO2 C2/c 2 SiO2-78871-6919-56 0.00 33.077 0.265 4 SiO2 P21/c 5 SiO2-78871-6919-7 0.00 38.882 0.271 2 SiO2 I-42d 4 SiO2-78871-6919-47 0.00 39.653 0.333 4 SiO2 Cc 1 SiO2-78871-6919-78 0.00 41.951 0.419 2 SiO2 Ima2 1 SiO2-78871-6919-63 0.00 32.581 0.461 2 SiO2 Cmcm 1 SiO2-78871-6919-10 0.00 33.569 0.479 2 SiO2 Cmc21 5 SiO2-78871-6919-89 0.00 43.827 0.493 2 SiO2 R32 1 ``` -------------------------------- ### Setup and Configuration for Cluster Search Source: https://airss-docs.github.io/zh/examples This snippet shows shell commands to list files and display the cell configuration for a simulation. The configuration defines the lattice structure and atomic positions for an Aluminum cluster. ```shell $ls Al.cell Al.pp README $cat Al.cell %BLOCK LATTICE_CART 20 0 0 0 20 0 0 0 20 #FIX %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_FRAC Al 0.0 0.0 0.0 #NUM=13 %ENDBLOCK POSITIONS_FRAC FIX_ALL_CELL : true #MINSEP=1.5 #CLUSTER #POSAMP=3.0 ``` -------------------------------- ### AIRSS Ternary Search Setup Source: https://airss-docs.github.io/tutorials/examples Initiates a ternary search with specified parameters. This command sets up the search process, defining the maximum iterations and a random seed for reproducibility. ```shell $-pp3 -max 1000 -seed ABC ``` -------------------------------- ### Prepare Input Files for AIRSS Search Source: https://airss-docs.github.io/zh/examples This snippet shows the initial setup of input files for AIRSS. It includes a shell command to list files and the content of the 'Al.cell' file, which defines the lattice, atom positions, and minimum separation for structure generation. ```shell $ls Al.cell Al.pp README $cat Al.cell %BLOCK LATTICE_CART 2 0 0 0 2 0 0 0 2 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_FRAC Al 0.0 0.0 0.0 #NUM=8 %ENDBLOCK POSITIONS_FRAC #MINSEP=1.5 ``` -------------------------------- ### Extract and Navigate AIRSS Archive (Shell) Source: https://airss-docs.github.io/getting-started/installation Extracts the AIRSS archive file using tar and changes the current directory to the extracted AIRSS folder. This is the initial step before proceeding with the installation. ```Shell $tar -xvf airss-0.9.1.tgz ./._airss-0.9.1 airss-0.9.1/ airss-0.9.1/._bin airss-0.9.1/bin/ ... airss-0.9.1/bin/castep2res airss-0.9.1/bin/._crud.pl airss-0.9.1/bin/crud.pl $cd airss-0.9.1 ``` -------------------------------- ### Generate Structure with Gulp and Tersoff Potential Source: https://airss-docs.github.io/tutorials/examples This example demonstrates generating a material structure using the AIRSS tool with the '-gulp' option and a Tersoff potential. It includes running the AIRSS command and then listing the resulting structures. ```shell $ airss.pl -gulp -press 100 -max 10 -seed C2 $ ca -r C2-41554-5032-8 100.00 4.892 -4.214 2 C C2/m 1 C2-41554-5032-2 100.00 4.893 0.000 2 C C2/m 1 C2-41554-5032-3 100.00 4.892 0.000 2 C C2/m 1 C2-41554-5032-10 100.00 4.784 0.070 2 C Fd-3m 1 C2-41554-5032-1 100.00 4.784 0.070 2 C Fd-3m 1 C2-41554-5032-6 100.00 4.387 2.732 2 C P-1 1 C2-41554-5032-9 100.00 4.233 2.860 2 C P-1 1 C2-41554-5032-4 100.00 4.602 3.055 2 C I4/mmm 1 C2-41554-5032-7 100.00 4.643 3.070 2 C I4/mmm 1 C2-41554-5032-5 100.00 4.693 3.236 2 C P-1 1 ``` -------------------------------- ### Explore Carbon Energy Landscape at 100 GPa Source: https://airss-docs.github.io/tutorials/examples This example explores the energy landscape of Carbon at 100 GPa. It defines the crystal structure and search parameters in a `.cell` file and then executes the AIRSS search command. ```AIRSS config %BLOCK LATTICE_CART 1.709975 0 0 0 1.709975 0 0 0 1.709975 %ENDBLOCK LATTICE_CART #VARVOL=5 %BLOCK POSITIONS_FRAC C 0.0 0.0 0.0 #NUM=1 C 0.0 0.0 0.0 #NUM=1 %ENDBLOCK POSITIONS_FRAC #MINSEP=1.3 KPOINTS_MP_SPACING 0.07 ``` ```shell $ -press 100 -max 10 -seed C2 ``` ```output C2-90568-5971-4 100.00 4.699 -151.660 2 C Fd-3m 1 C2-90568-5971-5 100.00 4.699 0.000 2 C Fd-3m 1 C2-90568-5971-7 100.01 4.698 0.002 2 C Fd-3m 1 C2-90568-5971-8 99.99 4.698 0.002 2 C Fd-3m 1 C2-90568-5971-2 99.99 4.697 0.003 2 C Fd-3m 1 C2-90568-5971-1 99.94 4.698 0.003 2 C Fd-3m 1 C2-90568-5971-6 100.00 4.695 0.005 2 C Fd-3m 1 C2-90568-5971-10 100.00 4.691 0.010 2 C Fd-3m 1 C2-90568-5971-3 100.05 5.379 0.871 2 C C2/m 1 C2-90568-5971-9 100.03 4.477 2.555 2 C P1 1 ``` -------------------------------- ### Run AIRSS for C20 Fullerene and Analyze Results Source: https://airss-docs.github.io/tutorials/examples Executes the AIRSS simulation for the C20 fullerene example using specific parameters and then analyzes the output structures using the 'ca' command. The simulation uses clustering and a maximum of 10 iterations. ```shell $ airss.pl -gulp -max 10 -cluster -seed C $ ca -r ``` ```shell C-68766-2151-4 0.00 400.000 -5.779 20 C Ih 1 C-68766-2151-10 0.00 400.000 0.000 20 C Ih 1 C-68766-2151-3 0.00 400.000 0.072 20 C C2v 1 C-68766-2151-1 0.00 400.000 0.072 20 C C2v 1 C-68766-2151-7 0.00 400.000 0.072 20 C C2v 1 C-68766-2151-2 0.00 400.000 0.072 20 C C2v 1 C-68766-2151-8 0.00 400.000 0.072 20 C C2v 1 C-68766-2151-5 0.00 400.000 0.072 20 C C2v 1 C-68766-2151-6 0.00 400.000 0.072 20 C C2v 1 C-68766-2151-9 0.00 400.000 0.109 20 C Cs 1 ``` -------------------------------- ### Search for A-B Atom Interface Source: https://airss-docs.github.io/tutorials/examples This example demonstrates searching for an interface between A and B binary Lennard–Jones atoms. It uses AIRSS command-line arguments to control the search parameters and outputs a list of found structures with their properties. ```shell $ -pp3 -max 100 -seed AB $ -r -t 10 ``` ```output AB-93141-9769-45 0.00 99.314 -32.073 24 B2A3 P21/m 1 AB-93141-9769-60 0.00 99.314 0.000 24 B2A3 P21/m 1 AB-93141-9769-43 0.00 99.314 0.000 24 B2A3 P21/m 1 AB-93141-9769-86 0.00 99.314 0.052 24 B2A3 Pmm2 1 AB-93141-9769-75 0.00 99.314 0.052 24 B2A3 Pmm2 1 AB-93141-9769-27 0.00 99.314 0.052 24 B2A3 Pmm2 1 AB-93141-9769-34 0.00 99.314 0.052 24 B2A3 Pmm2 1 AB-93141-9769-41 0.00 99.314 0.052 24 B2A3 Pmm2 1 AB-93141-9769-48 0.00 99.314 0.052 24 B2A3 Pmm2 1 AB-93141-9769-69 0.00 99.314 0.052 24 B2A3 Pmm2 1 ``` -------------------------------- ### AIRSS Input Configuration and Execution Source: https://airss-docs.github.io/tutorials/examples This snippet shows the setup for an AIRSS simulation, defining the crystal lattice and atomic positions. It is followed by shell commands to initiate the random structure search and display the results. The input format uses specific keywords like %BLOCK LATTICE_CART and %BLOCK POSITIONS_FRAC. ```shell $ls Al.cell Al.pp README $cat Al.cell %BLOCK LATTICE_CART 20 0 0 0 20 0 0 0 20 #FIX %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_FRAC Al 0.0 0.0 0.0 #NUM=13 %ENDBLOCK POSITIONS_FRAC FIX_ALL_CELL : true #MINSEP=1.5 #CLUSTER #POSAMP=3.0 $ $-pp3 -cluster -max 20 -seed Al $-r Al-72120-6057-19 0.00 615.385 -3.410 13 Al Ih 1 Al-72120-6057-19 0.00 615.385 -3.410 13 Al Ih 2 Al-72120-6057-8 0.00 615.385 0.220 13 Al Cs 3 Al-72120-6057-14 0.00 615.385 0.274 13 Al C2v 1 Al-72120-6057-5 0.00 615.385 0.285 13 Al C1 2 Al-72120-6057-16 0.00 615.385 0.323 13 Al Cs 1 Al-72120-6057-15 0.00 615.385 0.327 13 Al Cs 1 Al-72120-6057-9 0.00 615.385 0.348 13 Al C1 1 Al-72120-6057-12 0.00 615.385 0.351 13 Al C1 1 Al-72120-6057-13 0.00 615.385 0.354 13 Al C1 1 Al-72120-6057-11 0.00 615.385 0.354 13 Al C1 1 Al-72120-6057-2 0.00 615.385 0.356 13 Al C1 1 Al-72120-6057-18 0.00 615.385 0.359 13 Al C1 1 Al-72120-6057-20 0.00 615.385 0.390 13 Al C1 1 Al-72120-6057-6 0.00 615.385 0.416 13 Al C1 1 Al-72120-6057-1 0.00 615.385 0.439 13 Al C1 1 Al-72120-6057-17 0.00 615.385 0.490 13 Al C1 1 $ $-u 0.01 -r Al-72120-6057-19 0.00 615.385 -3.410 13 Al Ih 2 Al-72120-6057-8 0.00 615.385 0.220 13 Al Cs 3 Al-72120-6057-14 0.00 615.385 0.274 13 Al C2v 1 Al-72120-6057-5 0.00 615.385 0.285 13 Al C1 2 Al-72120-6057-16 0.00 615.385 0.323 13 Al Cs 1 Al-72120-6057-15 0.00 615.385 0.327 13 Al Cs 1 Al-72120-6057-9 0.00 615.385 0.348 13 Al C1 1 Al-72120-6057-12 0.00 615.385 0.351 13 Al C1 1 Al-72120-6057-13 0.00 615.385 0.354 13 Al C1 1 Al-72120-6057-11 0.00 615.385 0.354 13 Al C1 1 Al-72120-6057-2 0.00 615.385 0.356 13 Al C1 1 Al-72120-6057-18 0.00 615.385 0.359 13 Al C1 1 Al-72120-6057-20 0.00 615.385 0.390 13 Al C1 1 Al-72120-6057-6 0.00 615.385 0.416 13 Al C1 1 Al-72120-6057-1 0.00 615.385 0.439 13 Al C1 1 Al-72120-6057-17 0.00 615.385 0.490 13 Al C1 1 ``` -------------------------------- ### Monitor AIRSS Run Progress Source: https://airss-docs.github.io/tutorials/examples This example shows how to monitor the progress of an AIRSS run by plotting the `.conv` files, which typically contain convergence data. ```shell $*.conv ``` -------------------------------- ### Castep .res format example Source: https://airss-docs.github.io/zh/buildcell-manual Illustrates the Castep .res file format, which is an output format generated by tools like buildcell or cabal. It contains structural information including cell parameters, atom types, and fractional coordinates. ```bash $> Al.res Symm: P1 Nops: 1 Compacting the unit cell using a Niggli reduction :---~ Timed: 0.00000 Total: 0.01191 Perc: 0.0% $cat Al.res TITL cabal-cell2res 0.0 64.004559 0.0 0 8 (n/a) n - 1 CELL 1.54180 3.35495 4.61258 4.86690 67.29051 70.27393 72.02060 LATT -1 SFAC Al Al 1 0.7588650000000 0.6630602000000 0.4570794000000 1.0 Al 1 0.1109306000000 0.2909464000000 0.6328852000000 1.0 Al 1 0.8626585000000 0.6047508000000 0.9951972000000 1.0 Al 1 0.4688670000000 0.2785197000000 0.3177728000000 1.0 Al 1 0.3208300000000 0.8247542000000 0.7611079000000 1.0 Al 1 0.1007394000000 0.2634639000000 0.0993661000000 1.0 Al 1 0.0686251000000 0.7423036000000 0.1393760000000 1.0 Al 1 0.5536280000000 0.3415304000000 0.9743010000000 1.0 END ``` -------------------------------- ### AIRSS RASH Algorithm for LJ38 Cluster Source: https://airss-docs.github.io/tutorials/examples Illustrates the use of the Relax and Shake (RASH) algorithm in AIRSS for optimizing a 38-atom Lennard-Jones cluster. This example shows the command to run RASH with specific parameters for shaking and relaxation, aiming for efficient discovery of stable structures. ```shell $-pp3 -cluster -max 3000 -num 100 -amp 1.0 -seed Al & ``` ```shell $-u 0.01 -s -cl -r ``` -------------------------------- ### Castep .cell format example Source: https://airss-docs.github.io/zh/buildcell-manual Demonstrates the Castep .cell file format, used by the AIRSS buildcell tool. It includes lattice definitions (CART or ABC) and fractional positions of atoms, along with optional parameters like minimum separation. ```bash $cat Al.cell %BLOCK LATTICE_CART 2 0 0 0 2 0 0 0 2 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_FRAC Al 0.0 0.0 0.0 #NUM=8 %ENDBLOCK POSITIONS_FRAC #MINSEP=1.5 $ ``` ```text Symm: P1 Nops: 1 Compacting the unit cell using a Niggli reduction :----~ ###(GMT+1.0) 1st June 2018 #in /Users/user/Al ####(cjp20@cam.ac.uk) ## %BLOCK LATTICE_ABC 3.24631 3.29003 6.29400 92.47862 102.61547 110.29770 %ENDBLOCK LATTICE_ABC %BLOCK POSITIONS_FRAC Al 0.9801918 0.2287102 0.0656909 Al 0.7802843 0.4917482 0.8797641 Al 0.2606859 0.2945663 0.8997372 Al 0.4531337 0.7917730 0.6072080 Al 0.5479149 0.1049917 0.1511797 Al 0.6110164 0.7229138 0.0359822 Al 0.4599122 0.2232240 0.3707223 Al 0.6281024 0.9946698 0.8485314 %ENDBLOCK POSITIONS_FRAC Timed: 0.00000 Total: 0.00610 Perc: 0.0% ``` -------------------------------- ### Submit Multiple Jobs with spawn Source: https://airss-docs.github.io/technical-reference/airss-utilities Script to submit multiple jobs to a selection of machines listed in ~/.spawn. Uses ssh for remote execution. Example: 'spawn airss.pl -seed Carbon' to start 28 instances. ```bash spawn node1 slots=8 root= node2 slots=8 root= node3 slots=12 root= spawn airss.pl -seed Carbon ``` -------------------------------- ### Prepare AIRSS Input Files Source: https://airss-docs.github.io/tutorials/examples Sets up the initial input files for AIRSS, including the lattice structure and atom positions. The `Al.cell` file defines the unit cell parameters and atom placement strategy for generating random structures. Any configurations with atoms closer than the specified minimum separation are rejected. ```shell $ls Al.cell Al.pp README ``` ```AIRSS Config %BLOCK LATTICE_CART 2 0 0 0 2 0 0 0 2 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_FRAC Al 0.0 0.0 0.0 #NUM=8 %ENDBLOCK POSITIONS_FRAC #MINSEP=1.5 ``` -------------------------------- ### Castep .cell Modified Structure Example Source: https://airss-docs.github.io/technical-reference/buildcell-manual An example of a Castep .cell file showing modified lattice parameters and atomic positions, likely after processing by a tool like buildcell. It includes lattice information and fractional atomic coordinates. ```castep %BLOCK LATTICE_ABC 3.24631 3.29003 6.29400 92.47862 102.61547 110.29770 %ENDBLOCK LATTICE_ABC %BLOCK POSITIONS_FRAC Al 0.9801918 0.2287102 0.0656909 Al 0.7802843 0.4917482 0.8797641 Al 0.2606859 0.2945663 0.8997372 Al 0.4531337 0.7917730 0.6072080 Al 0.5479149 0.1049917 0.1511797 Al 0.6110164 0.7229138 0.0359822 Al 0.4599122 0.2232240 0.3707223 Al 0.6281024 0.9946698 0.8485314 %ENDBLOCK POSITIONS_FRAC ``` -------------------------------- ### cellsymm - Front-end to spglib Source: https://airss-docs.github.io/technical-reference/external-utilities This is a front-end to spglib, written by Michael Rutter. It is automatically fetched and installed by AIRSS. ```APIDOC cellsymm: description: Front-end to spglib for crystal symmetry analysis. developer: Michael Rutter url: http://www.tcm.phy.cam.ac.uk/sw/check2xsf/cellsym.tgz installation: Fetched and installed automatically. note: Will be replaced by `c2x` in the future. ``` -------------------------------- ### AIRSS RASH Algorithm Details and Output Source: https://airss-docs.github.io/zh/examples Demonstrates the execution of the RASH algorithm with specific parameters and shows a sample output. The RASH algorithm iteratively shakes and relaxes structures to find stable configurations, with parameters like `-num` and `-amp` controlling the search. ```shell $-u 0.01 -s -cl -r ``` -------------------------------- ### AIRSS Pressure Simulation Command Source: https://airss-docs.github.io/zh/examples Command to run an AIRSS simulation at a specified pressure. This example sets the pressure to 100 GPa and uses a seed for the simulation. ```shell $-press 100 -max 10 -seed C2 ``` -------------------------------- ### Find Space Group with symm Source: https://airss-docs.github.io/technical-reference/airss-utilities Command to find the space group of a structure. Example: '$test' to find the symmetry of 'test.res'. ```bash $test ``` -------------------------------- ### SYMMOL - Symmetrise Atoms Source: https://airss-docs.github.io/technical-reference/external-utilities This Fortran code symmetrises a group of atoms. A patch is applied to `symmol.f` before compilation. This package is fetched and installed automatically. ```APIDOC SYMMOL: description: Fortran code to symmetrise a group of atoms. language: Fortran download: https://www.mtg.msm.cam.ac.uk/files/symmol.zip references: - T. Pilati and A. Forni, J. Appl. Cryst. 31, 503–504 (1998) - T. Pilati and A. Forni, J. Appl. Cryst. 33, 417 (2000) precompilation: Patch applied to `symmol.f`. installation: Fetched and installed automatically. ``` -------------------------------- ### Running AIRSS Cluster Search and Refinement Source: https://airss-docs.github.io/zh/examples This snippet demonstrates executing the AIRSS tool for cluster searching and subsequent refinement. The first command initiates a search with specific parameters, and the second command refines the results based on energy. ```shell $-pp3 -cluster -max 20 -seed Al $-r Al-72120-6057-19 0.00 615.385 -3.410 13 Al Ih 1 Al-72120-6057-4 0.00 615.385 0.000 13 Al Ih 1 Al-72120-6057-7 0.00 615.385 0.220 13 Al Cs 1 Al-72120-6057-8 0.00 615.385 0.220 13 Al Cs 1 Al-72120-6057-3 0.00 615.385 0.220 13 Al Cs 1 Al-72120-6057-14 0.00 615.385 0.274 13 Al C2v 1 Al-72120-6057-5 0.00 615.385 0.285 13 Al C1 1 Al-72120-6057-10 0.00 615.385 0.285 13 Al C1 1 Al-72120-6057-16 0.00 615.385 0.323 13 Al Cs 1 Al-72120-6057-15 0.00 615.385 0.327 13 Al Cs 1 Al-72120-6057-9 0.00 615.385 0.348 13 Al C1 1 Al-72120-6057-12 0.00 615.385 0.351 13 Al C1 1 Al-72120-6057-13 0.00 615.385 0.354 13 Al C1 1 Al-72120-6057-11 0.00 615.385 0.354 13 Al C1 1 Al-72120-6057-2 0.00 615.385 0.356 13 Al C1 1 Al-72120-6057-18 0.00 615.385 0.359 13 Al C1 1 Al-72120-6057-20 0.00 615.385 0.390 13 Al C1 1 Al-72120-6057-6 0.00 615.385 0.416 13 Al C1 1 Al-72120-6057-1 0.00 615.385 0.439 13 Al C1 1 Al-72120-6057-17 0.00 615.385 0.490 13 Al C1 1 $-u 0.01 -r Al-72120-6057-19 0.00 615.385 -3.410 13 Al Ih 2 Al-72120-6057-8 0.00 615.385 0.220 13 Al Cs 3 Al-72120-6057-14 0.00 615.385 0.274 13 Al C2v 1 Al-72120-6057-5 0.00 615.385 0.285 13 Al C1 2 Al-72120-6057-16 0.00 615.385 0.323 13 Al Cs 1 Al-72120-6057-15 0.00 615.385 0.327 13 Al Cs 1 Al-72120-6057-9 0.00 615.385 0.348 13 Al C1 1 Al-72120-6057-12 0.00 615.385 0.351 13 Al C1 1 Al-72120-6057-13 0.00 615.385 0.354 13 Al C1 1 Al-72120-6057-11 0.00 615.385 0.354 13 Al C1 1 Al-72120-6057-2 0.00 615.385 0.356 13 Al C1 1 Al-72120-6057-18 0.00 615.385 0.359 13 Al C1 1 Al-72120-6057-20 0.00 615.385 0.390 13 Al C1 1 Al-72120-6057-6 0.00 615.385 0.416 13 Al C1 1 Al-72120-6057-1 0.00 615.385 0.439 13 Al C1 1 Al-72120-6057-17 0.00 615.385 0.490 13 Al C1 1 ``` -------------------------------- ### spglib - Crystal Symmetry Library Source: https://airss-docs.github.io/technical-reference/external-utilities An excellent library for finding and handling crystal symmetries, written in C by Atsushi Togo. This package is fetched and installed automatically by AIRSS. ```APIDOC spglib: description: Library for finding and handling crystal symmetries. language: C developer: Atsushi Togo url: http://atztogo.github.io/spglib/ installation: Fetched and installed automatically. ``` -------------------------------- ### Display Cell File Configuration Source: https://airss-docs.github.io/tutorials/examples Demonstrates how to display the contents of an AB.cell configuration file using the 'cat' command. This file typically contains parameters for materials simulations. ```shell $cat AB.cell #VARVOL=15 #SPECIES=A,B #NATOM=2-8 #MINSEP=1.5 $-pp3 -max 100 -seed AB ``` -------------------------------- ### Run Cluster Exploration Command Source: https://airss-docs.github.io/tutorials/examples Executes the simulation tool with flags to perform cluster calculations. '-pp3' likely indicates a specific pre-processing step, '-cluster' enables cluster mode, '-max 200' sets the maximum number of structures to generate, and '-seed Al' specifies the input atom type. ```shell $-pp3 -cluster -max 200 -seed Al ``` -------------------------------- ### PP3 Pair Potential Code Source: https://airss-docs.github.io/zh/airss-utilities PP3 is a simple pair potential code primarily used for testing and in the early chapters of the AIRSS examples. It provides a basic framework for simulations relying on pair potentials. ```APIDOC pp3 A simple pair potential code, for testing. It is used in the early chapters of the examples. ``` -------------------------------- ### Simulation Execution Commands Source: https://airss-docs.github.io/tutorials/examples Command-line arguments used to initiate the simulation. These flags control the simulation type, search parameters, and output generation. ```bash $pp3 -cluster -max 10 -seed Al $-s -cl -r ```