| SimulationType MonteCarlo | |
| NumberOfCycles 0 | |
| Forcefield ExampleZeolitesForceField | |
| Framework 0 | |
| FrameworkName TON | |
| UnitCells 1 1 1 | |
| ComputePowderDiffractionPattern yes | |
| DiffractionType Xray | |
| DiffractionRadiationType Copper | |
| WaveLengthType single | |
| TwoThetaMin 1 | |
| TwoThetaMax 50 | |
| TwoThetaStep 0.02 | |
| PeakShape PseudoVoigt | |
| PeakWidthModifierU 0.005 | |