Difference between revisions of "Jmol-Application/C3/Crystal-Structure-and-Unit-Cell/English-timed"
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− | + | {|border=1 | |
− | {| border = 1 | + | |'''Time''' |
− | + | | '''Narration''' | |
− | + | ||
|- | |- | ||
− | | 00:01 | + | |00:01 |
− | | | + | |Welcome to this tutorial on '''Crystal Structure and unit cell''' in '''Jmol.''' |
|- | |- | ||
− | | 00:07 | + | |00:07 |
− | | | + | |In this tutorial, we will learn: * to download '''CIF, '''that is, '''Crystallographic Information File''' from '''Crystallography Open Database''' |
|- | |- | ||
− | | 00:17 | + | |00:17 |
− | | | + | |Open '''CIF '''in Jmol |
|- | |- | ||
− | | 00:20 | + | |00:20 |
− | | | + | |Display '''unit cell''' and '''unit cell parameters '''on Jmol panel |
|- | |- | ||
− | | 00:25 | + | |00:25 |
− | | | + | |And display '''crystal structure'''s of different crystal systems. For example- '''Cubic''', '''Hexagonal '''and''' Rhombohedral.''' |
|- | |- | ||
|00:34 | |00:34 | ||
− | | | + | |To follow this tutorial, you should have knowledge of high school chemistry |
|- | |- | ||
− | | 00:39 | + | |00:39 |
− | | and familiar with operations from '''Jmol window'''. | + | |and familiar with operations from '''Jmol window'''. |
|- | |- | ||
− | | 00:42 | + | |00:42 |
− | | If not, for relevant tutorials, please visit our website. | + | |If not, for relevant tutorials, please visit our website. |
|- | |- | ||
− | | 00:48 | + | |00:48 |
− | | | + | |To record this tutorial, I am using: * '''Ubuntu Operating System''' version '''14.04''' |
|- | |- | ||
− | | 00:54 | + | |00:54 |
− | | | + | |'''Jmol''' version '''12.2.32''' |
|- | |- | ||
− | | 00:57 | + | |00:57 |
− | | | + | |'''Java''' version '''7''' and |
|- | |- | ||
− | | 01:01 | + | |01:01 |
− | | | + | |'''Mozilla Firefox browser 35.0'''. |
|- | |- | ||
|01:04 | |01:04 | ||
− | | | + | |'''Crystal structure'''s are grouped under seven crystal systems. |
|- | |- | ||
− | | 01:08 | + | |01:08 |
− | | This table shows the list of '''crystal system'''s and their corresponding '''lattice parameter'''s. | + | |This table shows the list of '''crystal system'''s and their corresponding '''lattice parameter'''s. |
|- | |- | ||
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|- | |- | ||
|01:20 | |01:20 | ||
− | | | + | |We will display crystal structures of '''Sodium chloride, Graphite '''and''' Calcite '''on''' Jmol panel'''. |
|- | |- | ||
− | | 01:27 | + | |01:27 |
− | | | + | |To display the crystal structure on Jmol panel, |
|- | |- | ||
− | | 01:31 | + | |01:31 |
− | | we need to download the '''Crystallographic Information File''' of a particular '''crystal'''. | + | |we need to download the '''Crystallographic Information File''' of a particular '''crystal'''. |
|- | |- | ||
− | | 01:37 | + | |01:37 |
− | | '''CIF''' is a standard '''text file format''' for representing '''crystallographic''' information. | + | |'''CIF''' is a standard '''text file format''' for representing '''crystallographic''' information. |
|- | |- | ||
− | | 01:43 | + | |01:43 |
− | | '''CIF''' format has the file extension ".cif". | + | |'''CIF''' format has the file extension ".cif". |
|- | |- | ||
− | | 01:48 | + | |01:48 |
− | | | + | |'''Crystallography Open Database''' is an open-access database. |
|- | |- | ||
− | | 01:53 | + | |01:53 |
− | | The downloadable '''CIF''' are available at '''COD''' website. | + | |The downloadable '''CIF''' are available at '''COD''' website. |
|- | |- | ||
− | | 01:58 | + | |01:58 |
− | | The website can be accessed through the given link. | + | |The website can be accessed through the given link. |
|- | |- | ||
− | | 02:03 | + | |02:03 |
− | | | + | |Let us open '''COD''' database website and download some''' CIF''' files. |
|- | |- | ||
− | | 02:10 | + | |02:10 |
− | | | + | |Here, I have opened the '''COD''' website. |
|- | |- | ||
− | | 02:13 | + | |02:13 |
− | | | + | |On the left side of the '''page''', information is divided under various headings. |
|- | |- | ||
− | | 02:19 | + | |02:19 |
− | | | + | |Under the heading '''Accessing COD Data,''' there are sub-headings like '''Browse''', '''Search''' etc. |
|- | |- | ||
− | | 02:27 | + | |02:27 |
− | | | + | |Click on '''Search''' option. A new '''page''' opens. |
|- | |- | ||
Line 121: | Line 120: | ||
|- | |- | ||
− | | 02:36 | + | |02:36 |
− | | | + | |Click on '''hints and tips''' link. A page opens with information on how to use '''search''' options effectively. |
|- | |- | ||
− | | 02:46 | + | |02:46 |
− | | | + | |Go back to the '''Search''' page. |
|- | |- | ||
− | | 02: | + | |02:49 |
− | | | + | |We can search for the crystal structure using '''COD ID''', |
|- | |- | ||
|02:54 | |02:54 | ||
− | | '''OpenBabel Fastsearch''' or type the name of the chemical or mineral in the text-box. | + | |'''OpenBabel Fastsearch''' or type the name of the chemical or mineral in the text-box. |
|- | |- | ||
− | | 03:01 | + | |03:01 |
− | | | + | |For example, to search for the '''CIF''' file of Sodium Chloride: |
|- | |- | ||
|03:06 | |03:06 | ||
− | | | + | |Type “Halite” which is the mineral name for sodium chloride, in the text-box. |
|- | |- | ||
− | | 03:12 | + | |03:12 |
− | | | + | |Scroll down to '''elements '''box. |
|- | |- | ||
− | | 03:15 | + | |03:15 |
− | | Type the symbol for Sodium, that is, '''Na''' and '''Cl''' for chloride. | + | |Type the symbol for Sodium, that is, '''Na''' and '''Cl''' for chloride. |
|- | |- | ||
− | | 03:20 | + | |03:20 |
− | | | + | |Scroll down to '''"Number of distinct elements.."''' box. |
|- | |- | ||
− | | 03:24 | + | |03:24 |
− | | Here, we have an option to type minimum and maximum elements. | + | |Here, we have an option to type minimum and maximum elements. |
|- | |- | ||
− | | 03:29 | + | |03:29 |
− | | | + | |Type '2' in the minimum box, if you want crystal structure with only two elements, that is, '''Sodium''' and '''Chloride'''. . |
|- | |- | ||
|03:37 | |03:37 | ||
− | | | + | |Click on '''Send''' button. |
|- | |- | ||
− | | 03:40 | + | |03:40 |
− | | | + | |A web-page opens with crystal structure data files for Sodium chloride. |
|- | |- | ||
− | | 03:45 | + | |03:45 |
− | | | + | |Right-click on the '''COD ID''' and click on “'''open the link in a new tab'''”. |
|- | |- | ||
− | | 03:51 | + | |03:51 |
− | | This page has detailed information regarding the particular crystal structure. | + | |This page has detailed information regarding the particular crystal structure. |
|- | |- | ||
− | | 03:57 | + | |03:57 |
− | | | + | |Go back to the database web page. |
|- | |- | ||
− | | 04:00 | + | |04:00 |
− | | | + | |Click on the link “'''archive of CIF files'''”, located on the right-hand side of the page. |
|- | |- | ||
− | | 04:08 | + | |04:08 |
− | | A | + | |A dialog-box opens on the '''screen'''. Select '''Open with''' option. Click on '''OK''' button. |
|- | |- | ||
− | | 04:17 | + | |04:17 |
− | | | + | |A folder with many '''CIF '''files for sodium chloride crystal opens on the screen. |
|- | |- | ||
− | | 04:23 | + | |04:23 |
− | | | + | |Select the files you want to download by clicking on them. |
|- | |- | ||
− | | 04:28 | + | |04:28 |
− | | Click on “'''Extract'''” button on the tool bar. | + | |Click on “'''Extract'''” button on the tool bar. |
|- | |- | ||
− | | 04:32 | + | |04:32 |
− | | | + | |'''Save''' the files at a convenient location on your system. |
|- | |- | ||
− | | 04:37 | + | |04:37 |
− | | Click on '''Extract. '''Close the window. | + | |Click on '''Extract. '''Close the window. |
|- | |- | ||
− | | 04:41 | + | |04:41 |
− | | | + | |Go back to the '''Search''' page. |
|- | |- | ||
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|- | |- | ||
− | | 04:51 | + | |04:51 |
− | | | + | |We will now open the '''CIF''' file of '''sodium chloride''' in Jmol. |
|- | |- | ||
− | | 04:55 | + | |04:55 |
− | | | + | |Here, I have opened the '''Jmol window'''. |
|- | |- | ||
− | | 04:59 | + | |04:59 |
− | | | + | |Click on “Open a file” icon in the tool bar. |
|- | |- | ||
− | | 05:03 | + | |05:03 |
− | | Navigate to the location of the '''CIF''' file of '''sodium chloride''' which we have downloaded from the '''COD''' database. | + | |Navigate to the location of the '''CIF''' file of '''sodium chloride''' which we have downloaded from the '''COD''' database. |
|- | |- | ||
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|- | |- | ||
− | | 05:14 | + | |05:14 |
− | | | + | |'''Unit cell''' of sodium chloride crystal opens on the '''screen'''. |
|- | |- | ||
− | | 05:19 | + | |05:19 |
− | | | + | |'''Unit cell''' is the smallest repeating '''unit''' in a crystal. |
|- | |- | ||
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|- | |- | ||
− | | 05:29 | + | |05:29 |
− | | | + | |Back to the '''Jmol panel'''. |
|- | |- | ||
− | | 05:32 | + | |05:32 |
− | | | + | |Relevant data for '''unit cell''' is displayed on the left-hand side of the panel. |
|- | |- | ||
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|- | |- | ||
− | | 05:41 | + | |05:41 |
− | | | + | |Sodium Chloride belongs to the '''cubic lattice system'''. Hence the vectors 'a', 'b' and 'c' are equal. |
|- | |- | ||
− | | 05:50 | + | |05:50 |
− | | The angles '''alpha''', '''beta''' and '''gamma''' are 90 degrees. | + | |The angles '''alpha''', '''beta''' and '''gamma''' are 90 degrees. |
|- | |- | ||
− | | 05:55 | + | |05:55 |
− | | | + | |Right-click to open the '''pop-up menu'''. |
|- | |- | ||
− | | 05:59 | + | |05:59 |
− | | | + | |Scroll-down to '''Symmetry''' option. |
|- | |- | ||
− | | 06:01 | + | |06:01 |
− | | In the sub-menu, we have options to display symmetry '''element'''s. | + | |In the sub-menu, we have options to display symmetry '''element'''s. |
|- | |- | ||
− | | 06:05 | + | |06:05 |
− | | We can also display '''block'''s of '''unit cell'''s using the options in the sub-menu. | + | |We can also display '''block'''s of '''unit cell'''s using the options in the sub-menu. |
|- | |- | ||
− | | 06:10 | + | |06:10 |
− | | | + | |For example, click on '''Reload {1 1 1}''' option. |
|- | |- | ||
− | | 06:15 | + | |06:15 |
− | | | + | |On the panel, we have a unit cell block, showing '''face center cubic lattice'''. |
|- | |- | ||
− | | 06:21 | + | |06:21 |
− | | | + | |To change the display- open the pop-up menu, scroll down to '''Style''', then '''Scheme''' and click on '''CPK Spacefill'''. |
|- | |- | ||
− | | 06:29 | + | |06:29 |
− | | | + | |Here, on the panel, we have the crystal structure in '''CPK''' display. |
|- | |- | ||
− | | 06:34 | + | |06:34 |
− | | | + | |Open the pop-up menu again, scroll-down to '''symmetry''' and click on '''Reload {4 4 4 6 6 6 1}''' option. |
|- | |- | ||
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|- | |- | ||
− | | 06:49 | + | |06:49 |
− | | | + | |Open the pop-up menu, go to '''symmetry''', go back to '''Reload {1 1 1}''' option. |
|- | |- | ||
− | | 06:56 | + | |06:56 |
− | | | + | |To display the '''symmetry element'''s, open the pop-up menu again. |
|- | |- | ||
− | | 07:00 | + | |07:00 |
− | | Scroll down to '''Symmetry''' in the sub-menu and click on '''mirrorplane (x z y)''' option. | + | |Scroll down to '''Symmetry''' in the sub-menu and click on '''mirrorplane (x z y)''' option. |
|- | |- | ||
− | | 07:08 | + | |07:08 |
− | | | + | |On the panel, we have a '''cubic lattice''' with '''mirrorplane (x z y)''' displayed. |
|- | |- | ||
− | | 07:16 | + | |07:16 |
− | | | + | |Let us now '''load''' the CIF file for '''graphite''' which belongs to '''hexagonal crystal system'''. |
|- | |- | ||
− | | 07:22 | + | |07:22 |
− | | | + | |As shown earlier, use '''Open a file '''option to '''load''' the '''CIF''' file for graphite on the panel. |
|- | |- | ||
− | | 07:29 | + | |07:29 |
− | | | + | |'''Unit cell''' for '''graphite''' opens on the panel. |
|- | |- | ||
− | | 07:33 | + | |07:33 |
− | | | + | |Observe the unit cell parameters: |
|- | |- | ||
− | | 07:35 | + | |07:35 |
− | | The vectors- 'a' equal to 'b' but not equal to 'c'. | + | |The vectors- 'a' equal to 'b' but not equal to 'c'. |
|- | |- | ||
− | | 07:40 | + | |07:40 |
− | | | + | |Angles- '''alpha''' and '''beta''' equal to 90 degrees and''' gamma '''equal to 120 degrees. |
|- | |- | ||
− | | 07:47 | + | |07:47 |
− | | | + | |Open the pop-up menu, scroll down to '''Symmetry '''and click on '''Reload {444 666 1}''' option. |
|- | |- | ||
− | | 07:56 | + | |07:56 |
− | | | + | |'''Hexagonal lattice''' arrangement of atoms is shown on the screen. |
|- | |- | ||
− | | 08:01 | + | |08:01 |
− | | | + | |To change the display: open the pop-up menu, go to '''Style''', go to '''scheme''', click on '''Wireframe '''option. |
|- | |- | ||
− | | 08:10 | + | |08:10 |
− | | | + | |Similarly, I have opened a '''CIF''' file of mineral '''calcite''' on the panel. |
|- | |- | ||
− | | 08:16 | + | |08:16 |
− | | | + | |'''Calcite''' belongs to the '''rhombohedral''' crystal system. |
|- | |- | ||
− | | 08:20 | + | |08:20 |
− | | | + | |You can open the '''CIF''' of any crystal system and explore the '''structure''' and '''symmetry''' options. |
|- | |- | ||
− | | 08:27 | + | |08:27 |
− | | | + | |Let's summarize. In this tutorial, we have learnt to: * Download '''CIF''' from '''Crystallography Open Database''' |
|- | |- | ||
|08:35 | |08:35 | ||
− | | | + | |Open '''CIF''' in Jmol |
|- | |- | ||
|08:38 | |08:38 | ||
− | | | + | |Display '''unit cell''' and '''unit cell parameters''' |
|- | |- | ||
− | | 08:41 | + | |08:41 |
− | | | + | |And display '''crystal structure'''s of '''sodium chloride''', '''graphite''' and '''calcite'''. |
|- | |- | ||
− | | 08:47 | + | |08:47 |
− | | | + | |For assignment:Download '''CIF''' for quartz crystal from '''COD''' database. |
− | Download '''CIF''' for quartz crystal from '''COD''' database. | + | |
|- | |- | ||
Line 402: | Line 400: | ||
|- | |- | ||
− | | 08:59 | + | |08:59 |
− | | | + | |This video summarizes the '''Spoken Tutorial''' project. |
|- | |- | ||
− | | 09:02 | + | |09:02 |
− | | If you do not have good bandwidth, you can download and watch it. | + | |If you do not have good bandwidth, you can download and watch it. |
|- | |- | ||
− | | 09:06 | + | |09:06 |
− | | | + | |We conduct workshops using spoken tutorials and give certificates. Please contact us. |
|- | |- | ||
− | | 09:12 | + | |09:12 |
− | | | + | |The spoken tutorial project is funded by NMEICT-MHRD govt of India. |
|- | |- | ||
|09:18 | |09:18 | ||
− | | | + | |This is Snehalatha from '''IIT Bombay''', signing off. Thank you for joining. |
− | + | ||
|} | |} |
Latest revision as of 15:34, 28 October 2020
Time | Narration |
00:01 | Welcome to this tutorial on Crystal Structure and unit cell in Jmol. |
00:07 | In this tutorial, we will learn: * to download CIF, that is, Crystallographic Information File from Crystallography Open Database |
00:17 | Open CIF in Jmol |
00:20 | Display unit cell and unit cell parameters on Jmol panel |
00:25 | And display crystal structures of different crystal systems. For example- Cubic, Hexagonal and Rhombohedral. |
00:34 | To follow this tutorial, you should have knowledge of high school chemistry |
00:39 | and familiar with operations from Jmol window. |
00:42 | If not, for relevant tutorials, please visit our website. |
00:48 | To record this tutorial, I am using: * Ubuntu Operating System version 14.04 |
00:54 | Jmol version 12.2.32 |
00:57 | Java version 7 and |
01:01 | Mozilla Firefox browser 35.0. |
01:04 | Crystal structures are grouped under seven crystal systems. |
01:08 | This table shows the list of crystal systems and their corresponding lattice parameters. |
01:14 | Examples for crystals of various compounds and minerals are listed here. |
01:20 | We will display crystal structures of Sodium chloride, Graphite and Calcite on Jmol panel. |
01:27 | To display the crystal structure on Jmol panel, |
01:31 | we need to download the Crystallographic Information File of a particular crystal. |
01:37 | CIF is a standard text file format for representing crystallographic information. |
01:43 | CIF format has the file extension ".cif". |
01:48 | Crystallography Open Database is an open-access database. |
01:53 | The downloadable CIF are available at COD website. |
01:58 | The website can be accessed through the given link. |
02:03 | Let us open COD database website and download some CIF files. |
02:10 | Here, I have opened the COD website. |
02:13 | On the left side of the page, information is divided under various headings. |
02:19 | Under the heading Accessing COD Data, there are sub-headings like Browse, Search etc. |
02:27 | Click on Search option. A new page opens. |
02:31 | On the Search page, we find many options to search for CIF' files. |
02:36 | Click on hints and tips link. A page opens with information on how to use search options effectively. |
02:46 | Go back to the Search page. |
02:49 | We can search for the crystal structure using COD ID, |
02:54 | OpenBabel Fastsearch or type the name of the chemical or mineral in the text-box. |
03:01 | For example, to search for the CIF file of Sodium Chloride: |
03:06 | Type “Halite” which is the mineral name for sodium chloride, in the text-box. |
03:12 | Scroll down to elements box. |
03:15 | Type the symbol for Sodium, that is, Na and Cl for chloride. |
03:20 | Scroll down to "Number of distinct elements.." box. |
03:24 | Here, we have an option to type minimum and maximum elements. |
03:29 | Type '2' in the minimum box, if you want crystal structure with only two elements, that is, Sodium and Chloride. . |
03:37 | Click on Send button. |
03:40 | A web-page opens with crystal structure data files for Sodium chloride. |
03:45 | Right-click on the COD ID and click on “open the link in a new tab”. |
03:51 | This page has detailed information regarding the particular crystal structure. |
03:57 | Go back to the database web page. |
04:00 | Click on the link “archive of CIF files”, located on the right-hand side of the page. |
04:08 | A dialog-box opens on the screen. Select Open with option. Click on OK button. |
04:17 | A folder with many CIF files for sodium chloride crystal opens on the screen. |
04:23 | Select the files you want to download by clicking on them. |
04:28 | Click on “Extract” button on the tool bar. |
04:32 | Save the files at a convenient location on your system. |
04:37 | Click on Extract. Close the window. |
04:41 | Go back to the Search page. |
04:43 | Now, download CIF files for graphite and calcite using same procedure as before. |
04:51 | We will now open the CIF file of sodium chloride in Jmol. |
04:55 | Here, I have opened the Jmol window. |
04:59 | Click on “Open a file” icon in the tool bar. |
05:03 | Navigate to the location of the CIF file of sodium chloride which we have downloaded from the COD database. |
05:12 | Click on Open. |
05:14 | Unit cell of sodium chloride crystal opens on the screen. |
05:19 | Unit cell is the smallest repeating unit in a crystal. |
05:23 | Stacking of these unit cells in 3 dimensions will form the basis of the crystal structure. |
05:29 | Back to the Jmol panel. |
05:32 | Relevant data for unit cell is displayed on the left-hand side of the panel. |
05:37 | It begins with the space group classification. |
05:41 | Sodium Chloride belongs to the cubic lattice system. Hence the vectors 'a', 'b' and 'c' are equal. |
05:50 | The angles alpha, beta and gamma are 90 degrees. |
05:55 | Right-click to open the pop-up menu. |
05:59 | Scroll-down to Symmetry option. |
06:01 | In the sub-menu, we have options to display symmetry elements. |
06:05 | We can also display blocks of unit cells using the options in the sub-menu. |
06:10 | For example, click on Reload {1 1 1} option. |
06:15 | On the panel, we have a unit cell block, showing face center cubic lattice. |
06:21 | To change the display- open the pop-up menu, scroll down to Style, then Scheme and click on CPK Spacefill. |
06:29 | Here, on the panel, we have the crystal structure in CPK display. |
06:34 | Open the pop-up menu again, scroll-down to symmetry and click on Reload {4 4 4 6 6 6 1} option. |
06:44 | This option loads the 27 cell block on Jmol panel. |
06:49 | Open the pop-up menu, go to symmetry, go back to Reload {1 1 1} option. |
06:56 | To display the symmetry elements, open the pop-up menu again. |
07:00 | Scroll down to Symmetry in the sub-menu and click on mirrorplane (x z y) option. |
07:08 | On the panel, we have a cubic lattice with mirrorplane (x z y) displayed. |
07:16 | Let us now load the CIF file for graphite which belongs to hexagonal crystal system. |
07:22 | As shown earlier, use Open a file option to load the CIF file for graphite on the panel. |
07:29 | Unit cell for graphite opens on the panel. |
07:33 | Observe the unit cell parameters: |
07:35 | The vectors- 'a' equal to 'b' but not equal to 'c'. |
07:40 | Angles- alpha and beta equal to 90 degrees and gamma equal to 120 degrees. |
07:47 | Open the pop-up menu, scroll down to Symmetry and click on Reload {444 666 1} option. |
07:56 | Hexagonal lattice arrangement of atoms is shown on the screen. |
08:01 | To change the display: open the pop-up menu, go to Style, go to scheme, click on Wireframe option. |
08:10 | Similarly, I have opened a CIF file of mineral calcite on the panel. |
08:16 | Calcite belongs to the rhombohedral crystal system. |
08:20 | You can open the CIF of any crystal system and explore the structure and symmetry options. |
08:27 | Let's summarize. In this tutorial, we have learnt to: * Download CIF from Crystallography Open Database |
08:35 | Open CIF in Jmol |
08:38 | Display unit cell and unit cell parameters |
08:41 | And display crystal structures of sodium chloride, graphite and calcite. |
08:47 | For assignment:Download CIF for quartz crystal from COD database. |
08:53 | Display unit cell on Jmol panel and explore the symmetry options. |
08:59 | This video summarizes the Spoken Tutorial project. |
09:02 | If you do not have good bandwidth, you can download and watch it. |
09:06 | We conduct workshops using spoken tutorials and give certificates. Please contact us. |
09:12 | The spoken tutorial project is funded by NMEICT-MHRD govt of India. |
09:18 | This is Snehalatha from IIT Bombay, signing off. Thank you for joining. |