International Union of Crystallography Commission on Mathematical and Theoretical Crystallography

Summer School on Mathematical Crystallography

Nancy, France, 12 - 16 June 2023

Lecturers

• Massimo Nespolo, Université de Lorraine, France
• Mois Ilia Aroyo, Universidad del País Vasco, Spain
• Michal Dušek, Czech Academy of Sciences, Czech Republic
• Andrey Zameshin, Malvern Panalytical, The Netherlands
• Tutor: Isabella Pignatelli, Géoressources laboratory, Université de Lorraine, France

Local Organizing Committee

• Prof. Massimo Nespolo, CRM2 laboratory, chair
• Mrs Valérie Richalet, CRM2 laboratory, secretary

Timetable

Morning session (3:00 hours):
Lectures 9:00 - 10:30
Coffee break: 10:30 11:00
Lectures 11:00 - 13:00
Lunch: 13:00 14:30
Afternoon session (4:00 hours):
Lectures 14:30 16:30
Coffee break: 16:30 17:00
Lectures 17:00 - 19:00

Lunches will be served at the Restaurant Universitaire Vélodrome. Fish and vegetarian plates are available every day. For special meal requests, please contact us in advance.

Prerequisites

Participants to the school are expected to know basic matrix algebra, in particular matrix multiplication (2x2, 3x3 and 4x4), computation of the transpose of matrix, determinant and trace of a 3x3 square matrix. During the school, several exercises will be realized that require quick matrix calculations and there will be no time to review these notions. It is therefore absolutely imperative that participants revise their command of matrix algebra before the school.
For the Jana2020 exercises, participants are expected to use their PC with Windows. Installation files and instructions will be available on a repository the address of which will be announced during the school.

Scientific Program

1st Day Monday, 12 June, morning session:

9:00 - 9:10 Opening of the School

General introduction to crystallographic symmetry and application to two-dimensional space

Lecturers: Massimo Nespolo, Mois Ilia Aroyo

• Symmetry groups and their classification with in terms of periodicity (MN).
• Symmetry groups and types of symmetry in the two-dimensional space (MN).
• Bravais lattices, conventional and non-conventional unit cells (MN).
• Point symmetry of lattices and symmetry directions. Hermann-Mauguin symbols for point groups. Symmetry of crystallographic patterns: holohedries and merohedries (MN).
• Subgroups, index, coset decompositions. Lagrange theorem (MIA).
• Normal and conjugate subgroups of two-dimensional point groups. Factor group (MIA).
• General and special Wyckoff positions, site symmetry (MIA).
• Supergroups and normalizers

1st Day Monday, afternoon session

Crystallographic symmetry in the three-dimensional space

Lecturer: Massimo Nespolo

• Crystal families, lattice systems and crystal systems.
• Extension of the results in two dimensions to the three-dimensional space.
• Miller indices. Morphological symmetry, forms and zone. Stereographic projection and its use for the derivation of crystallographic point groups. Wyckoff positions for point groups. Subgroups and supergroups of point groups. Bravais-Miller indices. Diffraction and Laue indices.

2nd Day, Tuesday, 13 June, morning session

Presentation of symmetry operations

Lecturer: Mois Ilia Aroyo

• Symmetry elements: geometric elements and element sets.
• Symmetry operations and their matrix-column presentation; geometric interpretation.
• Transformations of the coordinate systems: change of origin and orientation.
• Metric tensor.

2nd Day, afternoon session

Space groups: theory and exercises

Lecturer: Massimo Nespolo

• Space groups, general introduction: screw axes and glide planes.
• Orthogonal projections of space groups. Exercises on space-group diagrams from Volume A of the International Tables for Crystallography. General and special positions, site-symmetry groups.

3rd Day, Wednesday, 14 June, morning session

Lecturer: Mois Ilia Aroyo

(i) Description of space-group symmetry in ITA

• Conventional and non-conventional descriptions of space groups; ITA settings.
• Coset decomposition. Factor group. Symmorphic and non-symmorphic types of space groups.
• General and special Wyckoff positions, site symmetry.

(ii) Computer tools for space-group symmetry

• Computer databases and access tools to crystallographic symmetry data for space groups of the Bilbao Crystallographic Server (BCS) and Symmetry Database (IT-Online server).M

3rd Day, afternoon session

Symmetry relations between space groups

Lecturer: Mois Ilia Aroyo

• Normalizers of space groups.
• Group-subgroup relations between space groups: Subgroups of space groups: types of subgroups of space groups; Hermann theorem; maximal subgroups; series of isomorphic subgroups.
• Introduction and use of the databases of the IT-Online server and BCS of maximal subgroups, series of isomorphic subgroups.
• General group-subgroup relations between space groups: computer programs on the IT-Online server and BCS.

4th Day, Thursday, 15 June, morning session:

Reciprocal space and diffraction

Lecturers: Massimo Nespolo, Andrey Zameshin

• Reciprocal space
• Simplified theory of diffraction. Information retrievable from X-ray diffraction data collection.
• Integral, zonal and serial reflection conditions and their use to determine the space-group type.
• Reciprocal-space sampling.

4th Day: afternoon session

Applications of symmetry relations between space groups

Lecturers: Massimo Nespolo, Mois Ilia Aroyo

• Crystallographic orbits (MN).
• Special reflection conditions (MN).

(i) Subgroups data and related computer applications

• Domain-structure analysis in phase transition problems (initial steps) (MIA).
• Supergroups and Normalizers of space groups (MIA).

(ii) Basic structure utilities of BCS and comparison of crystal structures.

• Search for pseudo-symmetry.

5th Day, Friday, 16 June, morning session:

Solution and refinement of crystal structure models

Lecturer: Michal Dušek

• General introduction to structure solution and refinement methods and approaches.
• Jana2020: installation, deployment, interface, commands and practical use.

5th Day: afternoon session

Exercises and tutorial on Jana2020

Lecturers: Michal Dušek, Andrey Zameshin

• Overview of Charge flipping
• Exercises on structure solution and refinement with Jana2020.

Venue

The school will be held at the Amphitheatre No. 1, Faculty of Sciences and Technologies, Université de Lorraine. GPS coordinates: La=48.665285, Lo=6.159006. Click here to see a map. Additional instructions are availble here.

Language

The official language of the school is English. No simultaneous translations will be provided

Poster presentations

Participants will have the occasion to present their work with posters that will remain on display during the whole school. Abstracts of poster presentations will be collected in advance and made available from the school website in electronic format. Abstracts should be submitted by email in Open Document format (preferred) or PDF format. A template is avaiable.

Accommodation

Participants will be able to book an accommodation via the registration form and pay by credit card. Two types of accommodation are proposed, both located on the Campus of the venue

Students can choose between two residences offering a different level of comfort:

1. Résidence Monplaisir: 9 m² room, with shared facilities (shower, toilet, kitchen). Fares are 50.71 € for five nights and 56.12 € for six nights.
2. Résidence Vélodrome: 18 m² studio, with individual facilities (shower, toilet, small kitchen). Fares are 90.76 € for five nights and 104.18 € for six nights.

The fees for regular (non-student) participants are 205.10 € for five nights and 246.12 € for six nights. They will stay in a 18m² at the Résidence Vélodrome or in a 13m² at the Résidence Monplaisir, depending on the room availability. Both provide private facilities.

Free wifi connection is available in both residences.

Warnnig The number of rooms available will be known end of April - beginning of May, when the students currently staying at the residence have announced they leave before the start of the school. Based on previous experiences, a sufficient number of rooms should be available during the school, but this cannot be guaranteed until the administration knows exactly the availabilites.

If you prefer not to stay at the residences on the campus, several alternatives are available: booking is done online (room availability is not guaranteed: we suggest you book your room sufficiently in advance):

1. Apheen residence. located just outside the campus. The website is in French but the staff does speak English. It offers studios of three different sizes: 27 m², 37 m² and 45 m². This is the probably the cheapest alternative you can find next to the Campus
2. La Maison des Chercheurs, located just outside the campus.The website is in French and in English. It offers 84 furnished studios of 20 mm² and 73 furnished one bedroom suites of 30 mm².
3. Several hotels can be booked online but are a bit farther (towards Brabois): you will need public transportation to get to the Campus.

Registration and payment

Registration fees are 150 € for students and 250 € for non-students. The fees include coffee breaks, printed material and five lunches at the University restaurant, located within the Faculty campus, at walking distance from the venue (Click here to see a map). Student fees apply on submission of copy of the student card valid for the current academic year.

In order to provide a chance to attend the school to as many participants as possible, we do not plan to setup a registration deadline. However, because exercises make an integral part of the school and require the lecturer to constantly follow and help the participants, we consider a limit on the number of participants (around 50). We reserve the right to close the registration should such a limit be reached.

Payment by credit card is accepted through a secure server. For participants working in a French laboratory, the option "order form" ("bon de commande"; the amount due is TTC, the VAT is 10%) is proposed too. Do NOT choose this option if you register from abroad, otherwise you will then have to provide a long series of data (in French), get an invoice and then pay by bank transfer.

Click here to register and pay online

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Financial support

Limited financial support ("awards") is available for student and young researchers. No money transfer will be provided: the financial support will either cover part of the fees (registration, accommodation) or be handled directly on site.

Conditions for financial support

• Awards for young and early career scientists will be used solely for travel, accommodation and subsistence expenses and not as a waiver of registration fees or for poster prizes, etc.
• Young scientists are graduate students, post-graduate students or post-doctoral fellows with a maximum age of 30 (exceptionally 35). Participants outside this age group may be considered Early Career scientists and are eligible to receive awards provided they are graduate students, post-graduate students, post-doctoral fellows or within five (5) years of receiving a graduate degree.
• Preference will be given to those young and early career scientists who have published in IUCr journals and to young and early career scientists from developing countries, particularly, but not limited to, from Latin America, Africa and South East Asia.
• In compliance with the gender equality policy imposed by IUCr, preference will be given to female young and early career scientists.

Applications are now closed The deadline for application was 30^th April 2023

Visa

Citizens of some countries may need a visa to enter France even for a short trip. Check online if you need a visa. In the affirmative case, the organisers can provide, on request, an invitation letter. Please send your CV, copy of student card and supervisor recommendation (for students) or list of publications. To avoid complying with fake requests aiming just at obtaining an entry visa, the organisers will not respond to requests from applicants whose study or work field is completely unrelated to the topic of the school.

Sanitary restrictions

At the time of launching the school (August 2022), no sanitary restrictions are imposed in France: entry the country and participation to public events are NOT subject to tests, vaccination status or the presentation of the EU Digital COVID Certificate. The organizers will NOT comply with any discrimination that may be imposed to bona fide participants.

Should the presentation of any type of health certificate be enforced by the authorities in order to be granted access to the venue, the school will be cancelled.

Practical information

Electric sockets and power. In France, Type E socket is used; it accepts CEE 7/5 and CEE 7/6 plugs, as well as the Europlug. Current is 230 V, frequency 50 Hz. If your equipment has a different plug, or requires different voltage/frequency, you need an adapter. We recommend you purchase it before arriving in France.

How to reach Nancy

By plane. The easiest way to reach Nancy by plane is to land at Luxembourg airport. Right outside the airport entrance you can catch a bus bound for Nancy, estimated travel time about 2 hours. You must buy the ticket in advance and print it out or download it on a mobile device. Your bus stop is the last one. Nancy Quai Ste Catherine 24. Immigration formalities and baggage delivery are usually quick at Luxembourg, but consider having at least one hour from the expected time of landing and the time you board the bus (if you have to wait at the airport, there is a free wifi service that includes connection to eduroam; at the first floor you have a restaurant on the left and an affordable self-service on the right). Once you get off the bus, walk about 5-10 minutes to the tram station Division de fer and board a tram bound for CHU Brabois (tickets are on sale at every tram station and can be purchased through automatic vending machines by credit cards and coins, but not banknotes); get off at Callot station, which is a few meters from the residences.
Alternatively, you can get to Nancy by train: it takes about 1.5 hours from Luxembourg to Nancy. You have however to add about 30 minutes from the airport to the railways station in Luxemborg (bus No. 16 or 29, free of charge).
If you land at Paris Charles de Gaulle airport, you have two options to reach Nancy:

1. Take a TGV fast train directly from the railways station located at terminal No. 2 of the airport, to Lorraine TGV station (train usually bound for Strasbourg; it takes 1 hour 10 minutes if there are no intermediate stops); right in front of the railway station you have a shuttle bus to Nancy railway station (30 minutes drive); you have to buy a ticket for the whole trip, including the bus part, before you board the train;
2. From Terminal No. 2, take the RER B metropolitain service to Gare du Nord (about 30-40 minutes trip); from there change to Subway line 4 to Gare de l'Est (one stop; you can also walk from one station to the other; it takes about five minutes). Tickets are on sale at vending machines and at railway office. From Gare de l'Est change to a TGV fast train to Nancy (1 hour 30 minutes trip).

The first option is preferable because it avoids passing through Paris, which is always crowded; however, there are fewer trains going to Lorraine TGV and the ticket can be more expensive, unless bought well in advance.
If you land at Paris Orly airport, take automatic train Orlyval to Antony, then RER B to Gare du Nord and follow the instructions above.
Railway tickets can be bought online at the address www.sncf-connect.com/en-en/
From Nancy railway station walk about 5 minutes to the tram station Nancy gare and board a tram bound for CHU Brabois; get off at Callot station.

By train. From Paris, take a TGV fast train to Nancy (1 hour 30 minutes trip) from Gare de l'Est. From Luxembourg, there are frequent trains either coming directly to Nancy or with a transfer at Metz. From Germany or Switzerland, you have to change at Strasbourg.

By car. Take autoroute No. A31 get out at exit No. 18 Nancy Laxou, follow the indications for Vandouvre-lès-Nancy.

Contact

Inquiries should be sent to . Warning! Due to the exponential increase of spam for predatory journals incoming from the domain @rediffmail.com we are filtering messages from the whole domain. Please, do not use an email address @rediffmail.com to contact us, otherwise your message will not be received.

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The Organizers of the Nancy 2023 MaThCryst school will observe the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as citizenship, religion, creed, political stance, ethnic origin, race, colour, language, age or sex, in accordance with the Statutes of the International Council for Science. At these school no barriers will exist which would prevent the participation of bona fide scientists.

Last updated: 30^th May 2023
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