File: pbso4-joint.xml

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objcryst-fox 2022.1-2
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<ObjCryst Date="2003-12-02T22:28:51GMT">
  <Crystal Name="PbSO4-Tetrahedron" SpaceGroup="Pnma">
    <Par Refined="0" Limited="1" Min="1" Max="100" Name="a">8.482</Par>
    <Par Refined="0" Limited="1" Min="1" Max="100" Name="b">5.398</Par>
    <Par Refined="0" Limited="1" Min="1" Max="100" Name="c">6.959</Par>
    <Par Refined="0" Limited="1" Min="28.6479" Max="171.887" Name="alpha">90</Par>
    <Par Refined="0" Limited="1" Min="28.6479" Max="171.887" Name="beta">90</Par>
    <Par Refined="0" Limited="1" Min="28.6479" Max="171.887" Name="gamma">90</Par>
    <Option Name="Constrain Lattice to SpaceGroup Symmetry" Choice="0" ChoiceName="Yes (Default)"/>

    <Option Name="Use Dynamical Occupancy Correction" Choice="1" ChoiceName="Yes"/>

    <Option Name="Display Enantiomer" Choice="0" ChoiceName="No"/>

    <ScatteringPowerAtom Name="Pb" Symbol="Pb">
      <Par Refined="0" Limited="1" Min="0.1" Max="5" Name="Biso">1</Par>
          <Par Refined="0" Limited="1" Min="0" Max="1" Name="ML Error">0</Par>
      <RGBColour>1 1 1</RGBColour>
    </ScatteringPowerAtom>
    <ScatteringPowerAtom Name="S" Symbol="S">
      <Par Refined="0" Limited="1" Min="0.1" Max="5" Name="Biso">1.5</Par>
          <Par Refined="0" Limited="1" Min="0" Max="1" Name="ML Error">0</Par>
      <RGBColour>1 1 0</RGBColour>
    </ScatteringPowerAtom>
    <ScatteringPowerAtom Name="O" Symbol="O">
      <Par Refined="0" Limited="1" Min="0.1" Max="5" Name="Biso">1.5</Par>
          <Par Refined="0" Limited="1" Min="0" Max="1" Name="ML Error">0</Par>
      <RGBColour>1 0 0</RGBColour>
    </ScatteringPowerAtom>

    <Atom Name="Pb" ScattPow="Pb">
      <Par Refined="1" Limited="1" Min="0" Max="1" Name="x">0.187226</Par>
      <Par Refined="1" Limited="1" Min="0" Max="1" Name="y">0.23145</Par>
      <Par Refined="1" Limited="1" Min="0" Max="1" Name="z">0.668473</Par>
      <Par Refined="0" Limited="1" Min="0.01" Max="1" Name="Occup">1</Par>
    </Atom>
    <Molecule Name="SO4">
      <Quaternion Q0="-0.727305" Q1="-0.457055" Q2="-0.0224971" Q3="-0.51149" IsUnitQuaternion="1"/>
      <Par Refined="1" Limited="0" Min="0" Max="1" Name="x">0.564399</Par>
      <Par Refined="1" Limited="0" Min="0" Max="1" Name="y">0.24464</Par>
      <Par Refined="1" Limited="0" Min="0" Max="1" Name="z">0.312678</Par>
      <Par Refined="0" Limited="1" Min="0" Max="1" Name="Occup">1</Par>

      <Option Name="Flexibility Model" Choice="0" ChoiceName="Automatic from  Bond and Angle Restraints (recommended)"/>
      <Option Name="Auto Optimize Starting Conformation" Choice="1" ChoiceName="No"/>
      <Option Name="Optimize Orientation" Choice="0" ChoiceName="Yes"/>

      <Atom Name="S" ScattPow="S" x="-0.0138278" y="0.0764278" z="0.0712667" Occup="1"/>
      <Atom Name="O1" ScattPow="O" x="-0.228343" y="1.44055" z="-0.330812" Occup="1"/>
      <Atom Name="O2" ScattPow="O" x="-1.29963" y="-0.611199" z="0.420462" Occup="1"/>
      <Atom Name="O3" ScattPow="O" x="0.551721" y="-0.638381" z="-1.17741" Occup="1"/>
      <Atom Name="O4" ScattPow="O" x="0.976626" y="-0.0120837" z="1.09461" Occup="1"/>
      <Bond Atom1="S" Atom2="O1" Length="1.5" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="0"/>
      <Bond Atom1="S" Atom2="O2" Length="1.5" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="0"/>
      <Bond Atom1="S" Atom2="O3" Length="1.5" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="0"/>
      <Bond Atom1="S" Atom2="O4" Length="1.5" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="0"/>
      <BondAngle Atom1="O1" Atom2="S" Atom3="O2" Angle="109.5" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="O1" Atom2="S" Atom3="O3" Angle="109.5" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="O1" Atom2="S" Atom3="O4" Angle="109.5" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="O2" Atom2="S" Atom3="O3" Angle="109.5" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="O2" Atom2="S" Atom3="O4" Angle="109.5" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="O3" Atom2="S" Atom3="O4" Angle="109.5" Delta="1.14592" Sigma="0.572958"/>
    </Molecule>

  </Crystal>
  <PowderPattern Name="PbSO4-XRay">
    <Par Refined="0" Limited="1" Min="-2.86479" Max="2.86479" Name="2ThetaZero">-0.043</Par>
    <Par Refined="0" Limited="1" Min="-2.86479" Max="2.86479" Name="2ThetaDisplacement">0</Par>
    <Par Refined="0" Limited="1" Min="-2.86479" Max="2.86479" Name="2ThetaTransparency">0</Par>
    <Option Name="Use Integrated Profiles" Choice="0" ChoiceName="Yes (recommended)"/>

    <Radiation XRayTube="Cu">
      <Option Name="Radiation" Choice="1" ChoiceName="X-Ray"/>
      <Option Name="Spectrum" Choice="1" ChoiceName="X-Ray Tube"/>
      <LinearPolarRate>0</LinearPolarRate>
      <XRayTubeDeltaLambda>0.00382996</XRayTubeDeltaLambda>
      <XRayTubeAlpha2Alpha1Ratio>0.5</XRayTubeAlpha2Alpha1Ratio>
      <Par Refined="0" Limited="1" Min="0.05" Max="20" Name="Wavelength">1.54184</Par>
    </Radiation>
    <MaxSinThetaOvLambda>0.3</MaxSinThetaOvLambda>

    <PowderPatternBackground Name="" Interpolation="Linear">
      <TThetaIntensityList>
        10 160 0 
        14 95 0 
        18 89 0 
        35 94 0 
        120 170 0 
        155 249 0 
      </TThetaIntensityList>
    </PowderPatternBackground>

    <PowderPatternComponent Scale="1" Name=""/>

    <PowderPatternCrystal Name="" Crystal="PbSO4-Tetrahedron" IgnoreImagScattFact="0">
      <Option Name="Profile Type" Choice="2" ChoiceName="Pseudo-Voigt"/>
      <Par Refined="0" Limited="1" Min="-1" Max="1" Name="U">0</Par>
      <Par Refined="0" Limited="1" Min="-1" Max="1" Name="V">0</Par>
      <Par Refined="0" Limited="1" Min="0" Max="1" Name="W">0.01</Par>
      <Par Refined="0" Limited="1" Min="0" Max="1" Name="Eta0">0.5</Par>
      <Par Refined="0" Limited="1" Min="-1" Max="1" Name="Eta1">0</Par>
      <Par Refined="0" Limited="1" Min="-1" Max="1" Name="globalBiso">0</Par>
    </PowderPatternCrystal>

    <PowderPatternComponent Scale="1.7005e-05" Name=""/>

    <IobsSigmaWeightList TThetaMin="10" TThetaStep="0.025">
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    </IobsSigmaWeightList>
  </PowderPattern>
  <GlobalOptimObj Name="PbSO4-Joint Optimization">
    <Option Name="Algorithm" Choice="1" ChoiceName="Parallel Tempering"/>
    <Option Name="Temperature Schedule" Choice="4" ChoiceName="Smart"/>
    <Option Name="Save Best Config Regularly" Choice="0" ChoiceName="No"/>
    <TempMaxMin>1 1e-05</TempMaxMin>
    <Option Name="Displacement Amplitude Schedule" Choice="3" ChoiceName="Exponential"/>
    <MutationMaxMin>8 0.125</MutationMaxMin>
    <RefinedObject ObjectType="Crystal" ObjectName="PbSO4-Tetrahedron"/>
    <RefinedObject ObjectType="PowderPattern" ObjectName="PbSO4-XRay"/>
    <RefinedObject ObjectType="PowderPattern" ObjectName="PbSO4-Neutron"/>
  </GlobalOptimObj>
</ObjCryst>