File: ktartrate.xml

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<ObjCryst Date="2008-04-28T20:32:08GMT" Revision="918">
  <Crystal Name="K-tartrate" SpaceGroup="P 21 21 21">
    <Par Refined="0" Limited="1" Min="1" Max="100" Name="a">7.78447</Par>
    <Par Refined="0" Limited="1" Min="1" Max="100" Name="b">10.6468</Par>
    <Par Refined="0" Limited="1" Min="1" Max="100" Name="c">7.61401</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="0" ChoiceName="No"/>

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

    <ScatteringPowerAtom Name="H" Symbol="H">
      <Par Refined="0" Limited="1" Min="1" Max="2.5" Name="Biso">2.5</Par>
      <Par Refined="0" Limited="1" Min="0" Max="1" Name="ML Error">0</Par>
      <Par Refined="0" Limited="1" Min="0" Max="10" Name="ML-NbGhost">0</Par>
      <Par Refined="0" Limited="1" Min="-10" Max="10" Name="Formal Charge">0</Par>
      <RGBColour>1 1 1</RGBColour>
    </ScatteringPowerAtom>
    <ScatteringPowerAtom Name="C" Symbol="C">
      <Par Refined="0" Limited="1" Min="1" Max="2.5" Name="Biso">2.5</Par>
      <Par Refined="0" Limited="1" Min="0" Max="1" Name="ML Error">0</Par>
      <Par Refined="0" Limited="1" Min="0" Max="10" Name="ML-NbGhost">0</Par>
      <Par Refined="0" Limited="1" Min="-10" Max="10" Name="Formal Charge">0</Par>
      <RGBColour>0.7 0.7 0.7</RGBColour>
    </ScatteringPowerAtom>
    <ScatteringPowerAtom Name="O" Symbol="O">
      <Par Refined="0" Limited="1" Min="1" Max="2.5" Name="Biso">2.5</Par>
      <Par Refined="0" Limited="1" Min="0" Max="1" Name="ML Error">0</Par>
      <Par Refined="0" Limited="1" Min="0" Max="10" Name="ML-NbGhost">0</Par>
      <Par Refined="0" Limited="1" Min="-10" Max="10" Name="Formal Charge">0</Par>
      <RGBColour>1 0 0</RGBColour>
    </ScatteringPowerAtom>
    <ScatteringPowerAtom Name="K" Symbol="K">
      <Par Refined="0" Limited="1" Min="1" Max="2.5" Name="Biso">1.5</Par>
      <Par Refined="0" Limited="1" Min="0" Max="1" Name="ML Error">0</Par>
      <Par Refined="0" Limited="1" Min="0" Max="10" Name="ML-NbGhost">0</Par>
      <Par Refined="0" Limited="1" Min="-10" Max="10" Name="Formal Charge">0</Par>
      <RGBColour>0.5 1 0.5</RGBColour>
    </ScatteringPowerAtom>

    <Atom Name="K" ScattPow="K">
      <Par Refined="1" Limited="0" Min="0" Max="1" Name="x">0.825509</Par>
      <Par Refined="1" Limited="0" Min="0" Max="1" Name="y">0.467263</Par>
      <Par Refined="1" Limited="0" Min="0" Max="1" Name="z">0.832868</Par>
      <Par Refined="0" Limited="1" Min="0.01" Max="1" Name="Occup">1</Par>
    </Atom>
    <Molecule Name="Tartrate">
      <Quaternion Q0="-0.242972" Q1="-0.00728849" Q2="0.968856" Q3="-0.0472223" IsUnitQuaternion="1"/>
      <Par Refined="1" Limited="0" Min="0" Max="1" Name="x">0.848958</Par>
      <Par Refined="1" Limited="0" Min="0" Max="1" Name="y">0.196371</Par>
      <Par Refined="1" Limited="0" Min="0" Max="1" Name="z">0.21399</Par>
      <Par Refined="0" Limited="1" Min="0" Max="1" Name="Occup">1</Par>

      <Option Name="Flexibility Model" Choice="0" ChoiceName="Automatic from Restraints, relaxed - RECOMMENDED"/>
      <Option Name="Auto Optimize Starting Conformation" Choice="1" ChoiceName="No"/>
      <Option Name="Optimize Orientation" Choice="0" ChoiceName="Yes"/>
      <Option Name="Rotation Center" Choice="0" ChoiceName="Geometrical center (recommended)"/>

      <Atom Name="C1" ScattPow="C" x="0.789243" y="0.153866" z="-1.65185" Occup="1"/>
      <Atom Name="C2" ScattPow="C" x="-0.273599" y="0.193506" z="-0.713449" Occup="1"/>
      <Atom Name="C3" ScattPow="C" x="0.0590186" y="-0.548644" z="0.477292" Occup="1"/>
      <Atom Name="C4" ScattPow="C" x="-0.939357" y="-0.452709" z="1.5106" Occup="1"/>
      <Atom Name="O1a" ScattPow="O" x="1.0354" y="-0.790224" z="-2.35674" Occup="1"/>
      <Atom Name="O1b" ScattPow="O" x="1.47764" y="1.23067" z="-2.00198" Occup="1"/>
      <Atom Name="O2" ScattPow="O" x="-0.560448" y="1.56829" z="-0.192746" Occup="1"/>
      <Atom Name="O3" ScattPow="O" x="1.30795" y="-0.2232" z="1.0321" Occup="1"/>
      <Atom Name="O4a" ScattPow="O" x="-2.10389" y="-0.764174" z="1.23507" Occup="1"/>
      <Atom Name="O4b" ScattPow="O" x="-0.778473" y="-0.15427" z="2.75438" Occup="1"/>
      <Bond Atom1="C1" Atom2="C2" Length="1.5" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="1"/>
      <Bond Atom1="C2" Atom2="C3" Length="1.5" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="1"/>
      <Bond Atom1="C3" Atom2="C4" Length="1.5" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="1"/>
      <Bond Atom1="C1" Atom2="O1a" Length="1.21" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="0"/>
      <Bond Atom1="C1" Atom2="O1b" Length="1.42" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="0"/>
      <Bond Atom1="C2" Atom2="O2" Length="1.42" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="0"/>
      <Bond Atom1="C3" Atom2="O3" Length="1.42" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="0"/>
      <Bond Atom1="C4" Atom2="O4a" Length="1.21" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="0"/>
      <Bond Atom1="C4" Atom2="O4b" Length="1.42" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="0"/>
      <BondAngle Atom1="C1" Atom2="C2" Atom3="C3" Angle="109" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="C2" Atom2="C3" Atom3="C4" Angle="109" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="O1a" Atom2="C1" Atom3="C2" Angle="119.748" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="O1b" Atom2="C1" Atom3="C2" Angle="119.748" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="O1a" Atom2="C1" Atom3="O1b" Angle="119.748" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="C1" Atom2="C2" Atom3="O2" Angle="109" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="C3" Atom2="C2" Atom3="O2" Angle="109" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="C2" Atom2="C3" Atom3="O3" Angle="109" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="O3" Atom2="C3" Atom3="C4" Angle="109" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="C3" Atom2="C4" Atom3="O4a" Angle="119.748" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="C3" Atom2="C4" Atom3="O4b" Angle="119.748" Delta="1.14592" Sigma="0.572958"/>
      <BondAngle Atom1="O4a" Atom2="C4" Atom3="O4b" Angle="119.748" Delta="1.14592" Sigma="0.572958"/>
    </Molecule>

  </Crystal>
  <PowderPattern Name="K-tartrate X-ray diffraction powder pattern">
    <Par Refined="0" Limited="1" Min="-2.86479" Max="2.86479" Name="Zero">0.0154529</Par>
    <Par Refined="0" Limited="1" Min="-2.86479" Max="2.86479" Name="2ThetaDisplacement">-0.00522651</Par>
    <Par Refined="0" Limited="1" Min="-2.86479" Max="2.86479" Name="2ThetaTransparency">0.0241964</Par>
    <Option Name="Use Integrated Profiles" Choice="0" ChoiceName="Yes (recommended)"/>

    <Radiation>
      <Option Name="Radiation" Choice="1" ChoiceName="X-Ray"/>
      <Option Name="Spectrum" Choice="0" ChoiceName="Monochromatic"/>
      <LinearPolarRate>0</LinearPolarRate>
      <Par Refined="0" Limited="1" Min="0.05" Max="20" Name="Wavelength">1.54056</Par>
    </Radiation>
    <MaxSinThetaOvLambda>0.25</MaxSinThetaOvLambda>

    <PowderPatternBackground Name="K-tartrate">
      <Option Name="Interpolation Model" Choice="0" ChoiceName="Linear"/>
      <XIntensityList>
        5.08928 5537.96 0 
        5.59152 5152.79 0 
        6.09375 4840.45 0 
        6.76339 4395.22 0 
        7.60045 4032.03 0 
        8.77232 3849.83 0 
        10.1116 3766.01 0 
        11.7857 3631.65 0 
        12.4554 3467.21 0 
        13.2924 3125.45 0 
        13.6272 2904.66 0 
        14.4643 2495.8 0 
        15.1339 2222.53 0 
        16.1384 1822.37 0 
        17.6451 1544.15 0 
        18.817 1385.98 0 
        21.3281 1158.34 0 
        25.346 931.604 0 
        29.1964 851.266 0 
        32.3772 782.701 0 
        39.5759 703.309 0 
        47.1094 600.014 0 
        57.9911 535.658 0 
        69.2076 528.572 0 
        78.9174 489.011 0 
        88.4598 502.198 0 
        99.5089 541.758 0 
        103.192 528.572 0 
        109.888 541.758 0 
      </XIntensityList>
    </PowderPatternBackground>

    <PowderPatternComponent Scale="1" Name="K-tartrate"/>

    <PowderPatternCrystal Name="K_tartrate" Crystal="K-tartrate" IgnoreImagScattFact="0">
      <ReflectionProfilePseudoVoigt>
        <Par Refined="0" Limited="1" Min="-1" Max="1" Name="U">0.0257757</Par>
        <Par Refined="0" Limited="1" Min="-1" Max="1" Name="V">-0.0041928</Par>
        <Par Refined="0" Limited="1" Min="0" Max="1" Name="W">0.00723934</Par>
        <Par Refined="0" Limited="1" Min="0" Max="1" Name="Eta0">0.245924</Par>
        <Par Refined="0" Limited="1" Min="-1" Max="1" Name="Eta1">0.520016</Par>
        <Par Refined="0" Limited="1" Min="0.01" Max="10" Name="Asym0">1.23859</Par>
        <Par Refined="0" Limited="1" Min="-1" Max="1" Name="Asym1">0.0705274</Par>
        <Par Refined="0" Limited="1" Min="-1" Max="1" Name="Asym2">0.0246341</Par>
      </ReflectionProfilePseudoVoigt>
      <Par Refined="0" Limited="1" Min="-1" Max="1" Name="globalBiso">0</Par>
      <DiffractionDataSingleCrystal Name="LeBail (d=1.00A):K-tartrate" Crystal="K-tartrate">
        <Par Refined="0" Limited="0" Min="1e-10" Max="1e+10" Name="Scale factor">1</Par>
        <Radiation>
          <Option Name="Radiation" Choice="1" ChoiceName="X-Ray"/>
          <Option Name="Spectrum" Choice="0" ChoiceName="Monochromatic"/>
          <LinearPolarRate>0</LinearPolarRate>
          <Par Refined="0" Limited="1" Min="0.05" Max="20" Name="Wavelength">1.54056</Par>
        </Radiation>
        <Par Refined="0" Limited="1" Min="-1" Max="1" Name="globalBiso">0</Par>
        <Option Name="Group Reflections" Choice="0" ChoiceName="No"/>
        <MaxSinThetaOvLambda>10</MaxSinThetaOvLambda>

        <HKLIobsSigmaWeightList>
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          0 1 1 116.908 1 0 
          1 0 1 48.951 1 0 
          0 2 0 1716.13 1 0 
          1 1 1 180.216 1 0 
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          1 2 0 500.225 1 0 
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          3 5 0 377.69 1 0 
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          -1 -3 -4 788.903 1 0 
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          -2 -2 -4 213.666 1 0 
          2 2 4 213.666 1 0 
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          1 6 2 499.447 1 0 
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        </HKLIobsSigmaWeightList>
      </DiffractionDataSingleCrystal>
    </PowderPatternCrystal>

    <PowderPatternComponent Scale="0.00032446" Name="K_tartrate"/>

    <XIobsSigmaWeightList>
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      15.3246 2165 46.5296 0.000461893 
      15.3318 2118 46.0217 0.000472144 
      15.339 2151 46.3789 0.0004649 
      15.3462 2106 45.8912 0.000474833 
      15.3534 2219 47.1063 0.000450653 
      15.3606 2135 46.2061 0.000468383 
      15.3678 2167 46.551 0.000461468 
      15.375 2053 45.31 0.000487093 
      15.3822 2057 45.3542 0.000486144 
      15.3894 2095 45.7712 0.000477326 
      15.3966 2052 45.299 0.00048733 
      15.4038 1995 44.6654 0.000501254 
      15.411 2105 45.8803 0.000475059 
      15.4182 2094 45.7602 0.000477556 
      15.4254 2187 46.7654 0.000457247 
      15.4326 2066 45.4533 0.000484027 
      15.4398 2046 45.2327 0.000488759 
      15.447 2077 45.5741 0.000481464 
      15.4542 2081 45.618 0.000480538 
      15.4614 2123 46.076 0.000471032 
      15.4686 2093 45.7493 0.000477783 
      15.4758 2029 45.0444 0.000492854 
      15.483 2154 46.4112 0.000464253 
      15.4902 2101 45.8367 0.000475963 
      15.4974 2039 45.1553 0.000490436 
      15.5046 2161 46.4866 0.000462748 
      15.5118 2123 46.076 0.000471032 
      15.519 2033 45.0888 0.000491884 
      15.5262 2143 46.2925 0.000466637 
      15.5334 2113 45.9674 0.00047326 
      15.5406 2057 45.3542 0.000486144 
      15.5478 2080 45.607 0.00048077 
      15.555 2025 45 0.000493827 
      15.5622 2140 46.2601 0.00046729 
      15.5694 2000 44.7214 0.000499999 
      15.5766 2106 45.8912 0.000474833 
      15.5838 2064 45.4313 0.000484495 
      15.591 2114 45.9783 0.000473036 
      15.5982 2035 45.111 0.0004914 
      15.6054 2085 45.6618 0.000479616 
      15.6126 2081 45.618 0.000480538 
      15.6198 2040 45.1664 0.000490195 
      15.627 2019 44.9333 0.000495294 
      15.6342 2012 44.8553 0.000497018 
      15.6414 2003 44.7549 0.000499251 
      15.6486 2090 45.7165 0.000478469 
      15.6558 2012 44.8553 0.000497018 
      15.663 2033 45.0888 0.000491884 
      15.6702 1981 44.5084 0.000504796 
      15.6774 1896 43.5431 0.000527426 
      15.6846 2073 45.5302 0.000482393 
      15.6918 1959 44.2606 0.000510464 
      15.699 2021 44.9555 0.000494805 
      15.7062 2018 44.9222 0.000495539 
      15.7134 2019 44.9333 0.000495294 
      15.7206 1994 44.6542 0.000501505 
      15.7278 2029 45.0444 0.000492854 
      15.735 1955 44.2154 0.000511508 
      15.7422 2021 44.9555 0.000494805 
      15.7494 1956 44.2267 0.000511247 
      15.7566 1967 44.3509 0.000508388 
      15.7638 2028 45.0333 0.000493097 
      15.771 1952 44.1814 0.000512296 
      15.7782 2065 45.4423 0.000484261 
      15.7854 1928 43.909 0.000518672 
      15.7926 1930 43.9318 0.000518134 
      15.7998 1898 43.566 0.000526871 
      15.807 1953 44.1928 0.000512032 
      15.8142 1975 44.441 0.000506328 
      15.8214 2043 45.1996 0.000489475 
      15.8286 1979 44.486 0.000505305 
      15.8358 1949 44.1475 0.000513083 
      15.843 1892 43.4971 0.000528542 
      15.8502 2011 44.8442 0.000497264 
      15.8574 2044 45.2106 0.000489237 
      15.8646 1881 43.3705 0.000531632 
      15.8718 1996 44.6766 0.000501002 
      15.879 1951 44.1701 0.000512558 
      15.8862 1944 44.0908 0.000514404 
      15.8934 1884 43.4051 0.000530785 
      15.9006 1972 44.4072 0.0005071 
      15.9078 2025 45 0.000493827 
      15.915 2003 44.7549 0.000499251 
      15.9222 2000 44.7214 0.000499999 
      15.9294 1903 43.6234 0.000525486 
      15.9366 1974 44.4297 0.000506586 
      15.9438 1896 43.5431 0.000527426 
      15.951 1991 44.6206 0.000502261 
      15.9582 1919 43.8064 0.000521105 
      15.9654 1973 44.4185 0.000506842 
      15.9726 1953 44.1928 0.000512032 
      15.9798 1937 44.0114 0.000516261 
      15.987 1921 43.8292 0.000520563 
      15.9942 2010 44.833 0.000497513 
      16.0014 1962 44.2945 0.000509683 
      16.0086 1915 43.7607 0.000522193 
      16.0158 1898 43.566 0.000526871 
      16.023 1975 44.441 0.000506328 
      16.0302 1916 43.7721 0.000521922 
      16.0374 1937 44.0114 0.000516261 
      16.0446 1921 43.8292 0.000520563 
      16.0518 1935 43.9886 0.000516797 
      16.059 1892 43.4971 0.000528542 
      16.0662 1890 43.4741 0.000529101 
      16.0734 1938 44.0227 0.000515996 
      16.0806 1972 44.4072 0.0005071 
      16.0878 1955 44.2154 0.000511508 
      16.095 1861 43.1393 0.000537346 
      16.1022 1907 43.6692 0.000524384 
      16.1094 1974 44.4297 0.000506586 
      16.1166 1957 44.238 0.000510986 
      16.1238 2022 44.9667 0.000494559 
      16.131 2032 45.0777 0.000492126 
      16.1382 2010 44.833 0.000497513 
      16.1454 1940 44.0454 0.000515465 
      16.1526 1925 43.8748 0.000519481 
      16.1598 1995 44.6654 0.000501254 
      16.167 1954 44.2041 0.00051177 
      16.1742 2041 45.1774 0.000489957 
      16.1814 1956 44.2267 0.000511247 
      16.1886 2094 45.7602 0.000477556 
      16.1958 2126 46.1086 0.000470366 
      16.203 2147 46.3357 0.000465767 
      16.2102 2183 46.7226 0.000458085 
      16.2174 2267 47.613 0.000441112 
      16.2246 2293 47.8853 0.00043611 
      16.2318 2321 48.1768 0.000430848 
      16.239 2407 49.0612 0.000415455 
      16.2462 2503 50.03 0.00039952 
      16.2534 2525 50.2494 0.000396039 
      16.2606 2566 50.6557 0.000389712 
      16.2678 2659 51.5655 0.000376081 
      16.275 2709 52.0481 0.000369139 
      16.2822 2695 51.9134 0.000371057 
      16.2894 2700 51.9615 0.000370371 
      16.2966 2632 51.303 0.00037994 
      16.3038 2600 50.9902 0.000384615 
      16.311 2495 49.95 0.000400801 
      16.3182 2381 48.7955 0.000419991 
      16.3254 2229 47.2123 0.000448631 
      16.3326 2110 45.9347 0.000473934 
      16.3398 2088 45.6946 0.000478928 
      16.347 1989 44.5982 0.000502765 
      16.3542 1924 43.8634 0.000519751 
      16.3614 1941 44.0568 0.000515198 
      16.3686 1834 42.8252 0.000545257 
      16.3758 1909 43.6921 0.000523835 
      16.383 1968 44.3621 0.000508131 
      16.3902 1885 43.4166 0.000530504 
      16.3974 1965 44.3283 0.000508906 
      16.4046 1886 43.4281 0.000530223 
      16.4118 1874 43.2897 0.000533618 
      16.419 1928 43.909 0.000518672 
      16.4262 1830 42.7785 0.000546448 
      16.4334 1966 44.3396 0.000508647 
      16.4406 2020 44.9444 0.00049505 
      16.4478 2050 45.2769 0.000487805 
      16.455 1836 42.8486 0.000544662 
      16.4622 2019 44.9333 0.000495294 
      16.4694 1962 44.2945 0.000509683 
      16.4766 2138 46.2385 0.000467727 
      16.4838 2127 46.1194 0.000470146 
      16.491 2169 46.5725 0.000461042 
      16.4982 2282 47.7703 0.000438212 
      16.5054 2419 49.1833 0.000413394 
      16.5126 2668 51.6527 0.000374812 
      16.5198 2747 52.4118 0.000364034 
      16.527 2924 54.074 0.000341998 
      16.5342 3213 56.6833 0.000311236 
      16.5414 3431 58.5747 0.000291461 
      16.5486 3779 61.4736 0.00026462 
      16.5558 4254 65.2227 0.000235073 
      16.563 4608 67.8823 0.000217014 
      16.5702 5138 71.6798 0.000194628 
      16.5774 5845 76.4526 0.000171086 
      16.5846 6435 80.2185 0.0001554 
      16.5918 7265 85.235 0.000137646 
      16.599 7897 88.8651 0.00012663 
      16.6062 9082 95.2995 0.000110108 
      16.6134 10272 101.351 9.73518e-05 
      16.6206 11795 108.605 8.47813e-05 
      16.6278 13086 114.394 7.64176e-05 
      16.635 14873 121.955 6.72358e-05 
      16.6422 16191 127.244 6.17626e-05 
      16.6494 17215 131.206 5.80888e-05 
      16.6566 17464 132.151 5.7261e-05 
      16.6638 16682 129.159 5.99447e-05 
      16.671 14958 122.303 6.68537e-05 
      16.6782 12519 111.888 7.98791e-05 
      16.6854 9688 98.4276 0.000103221 
      16.6926 7477 86.4696 0.000133744 
      16.6998 5646 75.1399 0.000177116 
      16.707 4391 66.2646 0.000227739 
      16.7142 3581 59.8415 0.000279251 
      16.7214 2919 54.0278 0.000342583 
      16.7286 2673 51.7011 0.000374111 
      16.7358 2299 47.9479 0.000434972 
      16.743 2224 47.1593 0.00044964 
      16.7502 2177 46.6583 0.000459348 
      16.7574 2040 45.1664 0.000490195 
      16.7646 2005 44.7772 0.000498754 
      16.7718 1951 44.1701 0.000512558 
      16.779 2000 44.7214 0.000499999 
      16.7862 1881 43.3705 0.000531632 
      16.7934 1820 42.6615 0.000549449 
      16.8006 1877 43.3244 0.000532764 
      16.8078 1853 43.0465 0.000539665 
      16.815 1992 44.6318 0.000502009 
      16.8222 1802 42.45 0.000554938 
      16.8294 1819 42.6497 0.000549754 
      16.8366 1766 42.0238 0.000566252 
      16.8438 1866 43.1972 0.000535906 
      16.851 1859 43.1161 0.000537924 
      16.8582 1797 42.391 0.000556484 
      16.8654 1773 42.107 0.000564016 
      16.8726 1805 42.4853 0.000554016 
      16.8798 1755 41.8927 0.000569801 
      16.887 1775 42.1307 0.000563382 
      16.8942 1719 41.4608 0.000581734 
      16.9014 1683 41.0244 0.000594177 
      16.9086 1724 41.5211 0.000580046 
      16.9158 1762 41.9762 0.000567536 
      16.923 1765 42.0119 0.000566572 
      16.9302 1696 41.1825 0.000589623 
      16.9374 1692 41.1339 0.000591017 
      16.9446 1720 41.4729 0.000581395 
      16.9518 1686 41.0609 0.000593121 
      16.959 1687 41.0731 0.000592768 
      16.9662 1823 42.6966 0.000548546 
      16.9734 1739 41.7013 0.000575044 
      16.9806 1676 40.939 0.000596658 
      16.9878 1689 41.0974 0.000592068 
      16.995 1697 41.1947 0.000589274 
      17.0022 1709 41.3401 0.000585136 
      17.0094 1771 42.0833 0.000564651 
      17.0166 1674 40.9145 0.000597373 
      17.0238 1644 40.5463 0.000608272 
      17.031 1676 40.939 0.000596658 
      17.0382 1646 40.5709 0.000607534 
      17.0454 1677 40.9512 0.000596303 
      17.0526 1700 41.2311 0.000588234 
      17.0598 1663 40.7799 0.000601323 
      17.067 1686 41.0609 0.000593121 
      17.0742 1601 40.0125 0.00062461 
      17.0814 1590 39.8748 0.000628931 
      17.0886 1644 40.5463 0.000608272 
      17.0958 1614 40.1746 0.000619579 
      17.103 1655 40.6817 0.000604229 
      17.1102 1628 40.3485 0.00061425 
      17.1174 1649 40.6079 0.000606428 
      17.1246 1729 41.5812 0.00057837 
      17.1318 1639 40.4846 0.000610127 
      17.139 1735 41.6533 0.00057637 
      17.1462 1636 40.4475 0.000611247 
      17.1534 1673 40.9023 0.000597729 
      17.1606 1642 40.5216 0.000609013 
      17.1678 1669 40.8534 0.000599161 
      17.175 1646 40.5709 0.000607534 
      17.1822 1650 40.6202 0.00060606 
      17.1894 1608 40.0999 0.00062189 
      17.1966 1697 41.1947 0.000589274 
      17.2038 1620 40.2492 0.000617285 
      17.211 1683 41.0244 0.000594177 
      17.2182 1601 40.0125 0.00062461 
      17.2254 1633 40.4104 0.00061237 
      17.2326 1713 41.3884 0.000583771 
      17.2398 1610 40.1248 0.000621118 
      17.247 1611 40.1373 0.000620731 
      17.2542 1649 40.6079 0.000606428 
      17.2614 1640 40.4969 0.000609757 
      17.2686 1596 39.95 0.000626565 
      17.2758 1607 40.0874 0.000622278 
      17.283 1525 39.0512 0.000655739 
      17.2902 1550 39.37 0.000645163 
      17.2974 1627 40.3361 0.000614628 
      17.3046 1598 39.975 0.000625782 
      17.3118 1616 40.1995 0.000618812 
      17.319 1641 40.5093 0.000609383 
      17.3262 1601 40.0125 0.00062461 
      17.3334 1579 39.7366 0.000633313 
      17.3406 1640 40.4969 0.000609757 
      17.3478 1598 39.975 0.000625782 
      17.355 1596 39.95 0.000626565 
      17.3622 1634 40.4228 0.000611994 
      17.3694 1600 40 0.000625 
      17.3766 1641 40.5093 0.000609383 
      17.3838 1626 40.3237 0.000615006 
      17.391 1565 39.5601 0.000638977 
      17.3982 1543 39.281 0.000648089 
      17.4054 1633 40.4104 0.00061237 
      17.4126 1591 39.8873 0.000628537 
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      17.427 1591 39.8873 0.000628537 
      17.4342 1622 40.2741 0.000616522 
      17.4414 1576 39.6989 0.000634517 
      17.4486 1619 40.2368 0.000617665 
      17.4558 1585 39.8121 0.000630914 
      17.463 1539 39.2301 0.000649772 
      17.4702 1541 39.2556 0.000648928 
      17.4774 1617 40.2119 0.00061843 
      17.4846 1505 38.7943 0.000664453 
      17.4918 1558 39.4715 0.000641849 
      17.499 1564 39.5474 0.000639387 
      17.5062 1610 40.1248 0.000621118 
      17.5134 1599 39.9875 0.000625391 
      17.5206 1598 39.975 0.000625782 
      17.5278 1602 40.025 0.000624219 
      17.535 1573 39.6611 0.000635727 
      17.5422 1571 39.6358 0.000636539 
      17.5494 1613 40.1622 0.000619962 
      17.5566 1558 39.4715 0.000641849 
      17.5638 1613 40.1622 0.000619962 
      17.571 1613 40.1622 0.000619962 
      17.5782 1586 39.8246 0.000630517 
      17.5854 1551 39.3827 0.000644746 
      17.5926 1586 39.8246 0.000630517 
      17.5998 1550 39.37 0.000645163 
      17.607 1555 39.4335 0.000643086 
      17.6142 1552 39.3954 0.000644331 
      17.6214 1482 38.4968 0.000674762 
      17.6286 1663 40.7799 0.000601323 
      17.6358 1511 38.8716 0.000661813 
      17.643 1526 39.064 0.00065531 
      17.6502 1589 39.8623 0.000629325 
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      17.6646 1582 39.7744 0.00063211 
      17.6718 1552 39.3954 0.000644331 
      17.679 1593 39.9124 0.000627747 
      17.6862 1507 38.8201 0.00066357 
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      17.7006 1490 38.6005 0.000671142 
      17.7078 1566 39.5727 0.00063857 
      17.715 1602 40.025 0.000624219 
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      17.751 1514 38.9102 0.0006605 
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      17.787 1590 39.8748 0.000628931 
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      17.8446 1546 39.3192 0.000646831 
      17.8518 1500 38.7298 0.000666668 
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      17.8662 1582 39.7744 0.00063211 
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      17.9814 1541 39.2556 0.000648928 
      17.9886 1481 38.4838 0.000675218 
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      18.0102 1461 38.223 0.000684464 
      18.0174 1517 38.9487 0.000659195 
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      18.0318 1514 38.9102 0.0006605 
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      18.0894 1488 38.5746 0.000672043 
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      18.1542 1771 42.0833 0.000564651 
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      18.1974 2429 49.2849 0.000411692 
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      18.2766 5152 71.7774 0.0001941 
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      18.291 5967 77.2464 0.000167588 
      18.2982 6030 77.6531 0.000165837 
      18.3054 6189 78.6702 0.000161577 
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      18.3198 5592 74.7797 0.000178827 
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      18.399 1729 41.5812 0.00057837 
      18.4062 1621 40.2616 0.000616904 
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      18.4998 1421 37.6962 0.000703728 
      18.507 1459 38.1969 0.000685399 
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      18.5214 1506 38.8072 0.000664011 
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      18.5646 1425 37.7492 0.000701753 
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      18.579 1455 38.1445 0.000687284 
      18.5862 1416 37.6298 0.000706214 
      18.5934 1437 37.9078 0.000695894 
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    </XIobsSigmaWeightList>
  </PowderPattern>
  <GlobalOptimObj Name="K-tartrate 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"/>
    <Option Name="Save Tracked Data" Choice="0" ChoiceName="No (recommended!)"/>
    <MutationMaxMin>8 0.125</MutationMaxMin>
    <RefinedObject ObjectType="Crystal" ObjectName="K-tartrate"/>
    <RefinedObject ObjectType="PowderPattern" ObjectName="K-tartrate X-ray diffraction powder pattern"/>
  </GlobalOptimObj>
</ObjCryst>