still FindIt!

This is a new interface to the ICSD database. It requires the ICSD Intranet ICSD database available from FIZ. The project is inspired by ICSD-for-WWW by Peter Hewat.

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Please remember this a work in progress! It is not recommended for production use.

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Setup

• Import the (MySQLv5) database as received from FIZ. Make sure the database can be accessed. Check the ICSD-for-WWW manual if you have trouble.
• Copy all files over to your server. Rename database.dist.inc.php to database.inc.php and update the MySQL host, user, password and database name accordingly.

Server requirements

• basically any webserver (apache, nginx, etc) should work
• PHP version 5.2 or greater (anything below needs a JSON_en/decode replacement)
• only MySQLi is currently supported
• session support is not needed but recommended (might change in the future)
• MySQL version 5+ (tested/developed with 5.5 - no idea what is actually needed...)

Frontend requirements

• tested with recent Firefox and Chrome
• IE will not work - and might never...
• no idea about Edge
• JavaScript!

Features

• search the database with a similar text interface as ICSD-for-WWW
• select and reorder result columns
• view full database entry
• download single entries as CIF (not "perfect" yet)
• view structure directly in browser using JSmol (needs better default values and controls)

Some hints for the (current) search interface

• input fields which expect text take "%" as a wildcard
• input fields which expect numbers usually also take ranges ("2.3 - 4" or "1 to 3") or limits using <, >, <=, >=
• searching for element composition:
  • simple listing of elements or groups (see below)
  • elements and groups may be followed by index which is matched against the complete sum formula
    • "Au1 Cl" returns Au1Cl3, Au1Cl1, etc. - also AuClO if you do not limit the element count or exclude elements!
    • "Au1 HAL3" returns all gold(III) halides and more (see above)
  • OR operation: element list in brackets
    • "Au (HAL3 or F12)" returns compounds containing gold and 3 halide atoms (same element!) or 12 fluorine atoms
  • structure fragments in quotes will be matched against the structured formula
    • "P2 O7" returns diphosphates
  • the input field to exclude elements accepts element symbols or groups
  • to search for compounds, which exclusively contain the elements listed in the composition input field, enter "ALL" into the exclude input field
• searching for lattice constants:
  • if only a number is entered, a range of +-3% for axes and +-1.5% for angles is automatically applied
  • fast search: enter either three, four or six numbers or number ranges to search for either a, b and c with any angle; a, b, c and beta with alpha and gamma = 90; or a, b, c, alpha, beta and gamma
  • lattice constants can be specified directly; you can skip constants but they need to be ordered (a, b, c, alpha, beta, gamma)
    • e. g. "a=3-5 alpha=90"
• some input fields already display a "wrench" icon which opens a little helper for a more "mouse-friendly" input method - more available "helpers" are planed...
• all input fields display an example search as placeholder text

Element groups

• in most cases: first element + G (for groups) or + P (for periods)
• main groups: ALK, ALE, BG, TET, PNC, CHA, HAL, NGS
• transition metal groups: SCG, TIG, VG, CRG, MNG, FEG, COG, NIG, CUG, ZNG
• periods: HP, LIP, NAP, KP, RBP, CSP, FRP
• ACT = actinides; LAN = lanthanides
• TRM = all trans. metals; PTM = platinum metals; SCP, YP, LAP, ACP = 3d/4d/5d/6d metals
• MET = all metals; NOM = all non-metals