---
format:
  type: LabInform molecular coordinates
  version: 0.1.0

general:
  date: @YEAR@-@MONTH@-@DAY@
  operator: @NAME@
  id: @@No@@

geometry:
  optimised: @@optimiert@@
  multiplicity: @@Multiplizitaet@@

molecule:
  id: @@Molekuel@@

# If "optimised" in block "geometry" is "true", provide ID of calculation
# Otherwise, just delete this block
calculation:
  id: @@Rechnungs-ID|@@

# If "optimised" in block "geometry" is "false"
# Otherwise, just delete this block
software:
  name: @@Programm|@@
  version: @@Version|@@
  os: @@Betriebssystem|@@