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xyz wolfram documentation wolfram products wolfram one the definitive wolfram language and notebook experience mathematica the original technical computing environment system modeler multidomain modeling and simulation of complex systems compute services use with mathematica and wolfram one ai access use with mathematica and wolfram one finance platform wolfram alpha notebook edition application server enterprise private cloud wolfram engine wolfram player wolfram cloud app wolfram player app more mobile apps wolfram alpha wolfram alpha website wolfram alpha apis ai products wolfram ai ecosystem wolfram foundation tool wolfram cloud mcp wolfram local mcp agent one api cag component apis core technologies of wolfram products wolfram language computable data wolfram notebooks linguistic understanding additional deployment options wolfram cloud wolfram web engine wolframscript wstpserver group organizational licensing all products consulting solutions we deliver solutions for the ai era combining symbolic computation data driven insights and deep technical expertise wolfram consulting data science finance business artificial intelligence data science healthcare real estate engineering civil engineering automotive engineering sustainable energy science technology agtech biosciences environmental science food science quantum computation social and behavioral sciences more wolfram solutions technology for education research universities colleges teaching universities high schools resources for students education initiatives next gen edtech computer based math more solutions for education contact us learning support get started wolfram language introduction fast intro for programmers fast intro for math students wolfram language documentation more learning highlighted core areas demonstrations youtube daily study groups wolfram schools and programs books grow your skills wolfram u courses in computing science life and more community learn solve problems and share ideas blog news views and insights from wolfram resources for software developers tech support contact us support faqs support faqs contact us company about wolfram career center all sites resources connect follow contact us work with us student ambassador initiative wolfram for startups student opportunities jobs using wolfram language educational programs for adults summer school winter school educational programs for youth middle school camp high school research program computational adventures read stephen wolfram s writings wolfram blog wolfram tech books wolfram media complex systems educational resources wolfram mathworld wolfram in stem wolfram challenges wolfram problem generator wolfram initiatives wolfram science wolfram foundation history of mathematics project events stephen wolfram livestreams online in person events contact us connect follow for ais wolfram cloud your account your account user portal wolfram cloud search close navigation menu products wolfram one mathematica system modeler compute services use with mathematica and wolfram one ai access use with mathematica and wolfram one finance platform wolfram alpha notebook edition application server enterprise private cloud wolfram engine wolfram player wolfram cloud app wolfram player app more mobile apps wolfram alpha wolfram alpha website wolfram alpha apis ai products wolfram ai ecosystem wolfram foundation tool wolfram cloud mcp wolfram local mcp agent one api cag component apis core technologies wolfram language computable data wolfram notebooks linguistic understanding additional deployment options wolfram cloud wolfram web engine wolframscript wstpserver group organizational licensing all products consulting solutions wolfram consulting data science finance business artificial intelligence data science healthcare real estate engineering civil engineering automotive engineering sustainable energy science technology agtech biosciences environmental science food science quantum computation social and behavioral sciences more wolfram solutions technology for education research universities colleges teaching universities high schools resources for students education initiatives next gen edtech computer based math more solutions for education contact us learning support get started wolfram language introduction fast intro for programmers fast intro for math students wolfram language documentation grow your skills wolfram u courses in computing science life and more community learn solve problems and share ideas blog news views and insights from wolfram resources for software developers tech support contact us support faqs more learning highlighted core areas demonstrations youtube daily study groups wolfram schools and programs books support faqs contact us company about wolfram career center all sites resources connect follow contact us work with us student ambassador initiative wolfram for startups student opportunities jobs using wolfram language educational programs for adults summer school winter school educational programs for youth middle school camp high school research program computational adventures read stephen wolfram s writings wolfram blog wolfram tech books wolfram media complex systems educational resources wolfram mathworld wolfram in stem wolfram challenges wolfram problem generator wolfram initiatives wolfram science wolfram foundation history of mathematics project events stephen wolfram livestreams online in person events contact us connect follow for ais wolfram cloud your account user portal enable javascript to interact with content and submit forms on wolfram websites learn how wolfram language system documentation center close xyz xyz see also import export cloudexport cloudimport formats mol pdb fastq hin jcamp dx sff fcs related guides 3d geometry modeling formats graphics importing exporting listing of all formats scientific medical data formats see also import export cloudexport cloudimport formats mol pdb fastq hin jcamp dx sff fcs related guides 3d geometry modeling formats graphics importing exporting listing of all formats scientific medical data formats import export format see also import export cloudexport cloudimport formats mol pdb fastq hin jcamp dx sff fcs related guides 3d geometry modeling formats graphics importing exporting listing of all formats scientific medical data formats see also import export cloudexport cloudimport formats mol pdb fastq hin jcamp dx sff fcs related guides 3d geometry modeling formats graphics importing exporting listing of all formats scientific medical data formats xyz xyz import and export fully support the xyz format background context mime type chemical x xyz xmol molecule model files used in cheminformatics applications and on the web for storing and exchanging 3d molecule models plain text tabular format represents a single chemical compound stores atomic coordinates and meta information does not store chemical bond information developed in 1990 at the minnesota supercomputer center import export import file xyz imports a molecule from an xyz file export file xyz expr exports elements of a molecule model to an xyz file import file xyz returns a molecule object import file xyz elem imports the specified element from an xyz file import file xyz elem sub a sub b imports a subelement import file xyz elem 1 elem 2 imports multiple elements the import format can be specified with import file xyz or import file xyz elem export file xyz mol creates an xyz file by treating mol as a molecule export file xyz expr elem creates an xyz file by treating expr as specifying element elem export file xyz expr 1 expr 2 elem 1 elem 2 treats each expr i as specifying the corresponding elem i export file xyz expr opt 1 val 1 exports expr with the specified option elements taken to have the specified values export file xyz elem 1 expr 1 elem 2 expr 2 rules uses rules to specify the elements to be exported see the following reference pages for full general information import export import from or export to a file cloudimport cloudexport import from or export to a cloud object importstring exportstring import from or export to a string importbytearray exportbytearray import from or export to a byte array import elements general import elements elements list of elements and options available in this file summary summary of the file rules list of rules for all available elements graphics3d xyz file rendered as a graphics3d object import uses the molecule element by default for the xyz format data representation elements molecule a symbolic representation of the molecule model vertexcoordinates atomic coordinates typically given in angstroms vertextypes all atoms or groups constituting the molecule typically given as a list of chemical element abbreviations export file xyz vert coord vertextypes vertexcoordinates creates an xyz model from a specification of atom types and their 3d coordinates options general import options imagesize automatic specifies the overall size of the graphics to display background white specifies what background color to use viewpoint automatic point in space from which the 3d model is to be viewed with the default setting viewpoint automatic the wolfram language automatically calculates the optimal viewing angle for the imported molecule model an xyz file contains no information regarding bonds between atoms bonds are determined by the interatomic distance and an attempt is made to assign bond types to disable this use inferbondtypes false selecting a 3d rendering style rendering ballandstick specifies the visualization method possible settings for rendering are ballandstick displays atoms and bonds as a ball and stick model spacefilling atoms shown as overlapping spheres wireframe bonds rendered as lines examples open all close all basic examples 3 import an xyz example file rendering it as a ball and stick model wolfram language code import exampledata caffeine xyz plot the molecule in 3d wolfram language code moleculeplot3d create a molecule and export it to an xyz file wolfram language code export molecule xyz molecule 3e hexa 1 3 dien 5 yne import the file back in and plot in 3d wolfram language code import graphics3d import a molecule as space filling atoms wolfram language code import exampledata caffeine xyz graphics3d rendering spacefilling import options 1 inferbondtypes 1 use inferbondtypes to disable automatic bond type detection wolfram language code import exampledata caffeine xyz graphics3d wolfram language code import exampledata caffeine xyz graphics3d inferbondtypes false possible issues 1 atomic charges are not stored in an xyz file wolfram language code export sulfate xyz molecule o s o atom o formalcharge 1 atom o formalcharge 1 bond 1 2 double bond 2 3 double bond 2 4 single bond 2 5 single re importing the file results in a different molecule without charge wolfram language code import ensure the molecule can be re imported using a file format that includes charge and bond information such as mol wolfram language code import export sulfate mol molecule o s o atom o formalcharge 1 atom o formalcharge 1 bond 1 2 double bond 2 3 double bond 2 4 single bond 2 5 single see also import export cloudexport cloudimport formats mol pdb fastq hin jcamp dx sff fcs related guides 3d geometry modeling formats graphics importing exporting listing of all formats scientific medical data formats history introduced in 2007 6 0 updated in 2019 12 0 give feedback top introduction for programmers introductory book wolfram function repository wolfram data repository wolfram data drop wolfram language products top products wolfram one mathematica ai access compute services system modeler wolfram alpha notebook edition wolfram alpha pro mobile apps wolfram engine wolfram player volume site licensing server deployment options consulting wolfram consulting repositories data repository function repository community paclet repository neural net repository prompt repository wolfram language example repository notebook archive wolfram github learning wolfram u wolfram language documentation webinars training educational programs wolfram language introduction fast introduction for programmers fast introduction for math students books wolfram community wolfram blog public resources wolfram alpha wolfram problem generator wolfram challenges computer based math computational thinking computational adventures demonstrations project wolfram data drop mathworld wolfram science wolfram media publishing customer resources store product downloads user portal your account organization access support faq contact support company about wolfram careers contact events wolfram community wolfram blog facebook x twitch linkedin youtube wolfram legal privacy policy wolframalpha com wolframcloud com facebook x twitch linkedin youtube wolfram 2026 wolfram 2026 wolfram legal privacy policy english