<?xml version="1.0" encoding="utf-8"?><list xmlns="http://www.xml-cml.org/schema/cml2/comp"><band xmlns="http://www.xml-cml.org/cml2/solid">
not yet written
</band><band xmlns="http://www.xml-cml.org/cml2/solid">
not yet written
</band><latticeVector xmlns="http://www.xml-cml.org/cml2/solid">
not yet written
</latticeVector><band xmlns="http://www.xml-cml.org/cml2/solid">
not yet written
</band><lattice xmlns="http://www.xml-cml.org/cml2/solid" space="reciprocal">
not yet written
</lattice><bond xmlns="" xmlns:fooChem="http://www.fooChem/conventions" convention="fooChem" order="-5"/><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="dictRef example">

<scalar xmlns:cmlPhys="http://www.xml-cml.org/dict/physical" dataType="xsd:float" title="surfaceArea" dictRef="cmlPhys:surfArea" units="units:cm2">50</scalar>
  </stmml><stmml xmlns="" title="dictRef example 2">
<stm:list xmlns:stm="http://www.xml-cml.org/schema/stmml">
  <stm:observation>
    <p>We observed <object count="3" dictRef="foo:p1"/> 
      constructing dwellings of different material</p>
  </stm:observation>
  <stm:entry id="p1" term="pig">
    <stm:definition>A domesticated animal.</stm:definition>
    <stm:description>Predators include wolves</stm:description>
    <stm:description class="scientificName">Sus scrofa</stm:description>
  </stm:entry>
</stm:list>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="ref example">
<cml>
  <molecule id="m1">
    <atomArray>
      <atom elementType="N"/>
      <atom elementType="O"/>
    </atomArray>
  </molecule>
  <h:p xmlns:h="html">The action of <molecule ref="#m1"/> on cardiac muscle ...</h:p>
</cml>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="title example">
  <action title="turn on heat" start="T09:00:00" convention="xsd"/>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="array example 1">

<array size="5" title="value" dataType="xsd:decimal">  1.23 2.34 3.45 4.56 5.67</array>
  </stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="array example 2">

<array size="5" title="initials" dataType="xsd:string" delimiter="/">/A B//C/D-E/F/</array>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="array example 3">

<array title="mass" size="4" units="unit:g" errorBasis="observedStandardDeviation" minValues="10 11 10 9" maxValues="12 14 12 11" errorValues="1 2 1 1" dataType="xsd:float">11 12.5 10.9 10.2
</array>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="list example">

<list>
  <array title="animals" dataType="xsd:string">frog bear toad</array>
  <scalar title="weight" dataType="xsd:float">3.456</scalar>
</list>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="list example">

<list>
  <array title="animals" dataType="xsd:string">frog bear toad</array>
  <scalar title="weight" dataType="xsd:float">3.456</scalar>
</list>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="matrix example">

<matrix id="m1" title="matrix-1" dictRef="foo:bar" rows="3" columns="3" dataType="xsd:decimal" delimiter="|" matrixType="squareSymmetric" units="unit:m">|1.1|1.2|1.3|1.2|2.2|2.3|1.3|2.3|3.3|</matrix>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="metadata example">

<list>
  <metadataList>
    <metadata name="dc:coverage" content="Europe"/>
    <metadata name="dc:description" content="Ornithological chemistry"/>
    <metadata name="dc:identifier" content="ISBN:1234-5678"/>
    <metadata name="dc:format" content="printed"/>
    <metadata name="dc:relation" content="abc:def123"/>
    <metadata name="dc:rights" content="licence:GPL"/>
    <metadata name="dc:subject" content="Informatics"/>
    <metadata name="dc:title" content="birds"/>
    <metadata name="dc:type" content="bird books on chemistry"/>
    <metadata name="dc:contributor" content="Tux Penguin"/>
    <metadata name="dc:creator" content="author"/>
    <metadata name="dc:publisher" content="Penguinone publishing"/>
    <metadata name="dc:source" content="penguinPub"/>
    <metadata name="dc:language" content="en-GB"/>
    <metadata name="dc:date" content="1752-09-10"/>
  </metadataList>
  <metadataList>
    <metadata name="cmlm:safety" content="mostly harmless"/>
    <metadata name="cmlm:insilico" content="electronically produced"/>
    <metadata name="cmlm:structure" content="penguinone"/>
    <metadata name="cmlm:reaction" content="synthesis of penguinone"/>
    <metadata name="cmlm:identifier" content="smiles:O=C1C=C(C)C(C)(C)C(C)=C1"/>
  </metadataList>
  <metadataList>
    <metadata name="foo:institution" content="abc.org"/>
    <metadata name="bar" content="xyzzy"/>
    <metadata name="$deliberateError" content="error"/>
  </metadataList>
</list>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="metadata example">

<list>
  <metadataList>
    <metadata name="dc:coverage" content="Europe"/>
    <metadata name="dc:description" content="Ornithological chemistry"/>
    <metadata name="dc:identifier" content="ISBN:1234-5678"/>
    <metadata name="dc:format" content="printed"/>
    <metadata name="dc:relation" content="abc:def123"/>
    <metadata name="dc:rights" content="licence:GPL"/>
    <metadata name="dc:subject" content="Informatics"/>
    <metadata name="dc:title" content="birds"/>
    <metadata name="dc:type" content="bird books on chemistry"/>
    <metadata name="dc:contributor" content="Tux Penguin"/>
    <metadata name="dc:creator" content="author"/>
    <metadata name="dc:publisher" content="Penguinone publishing"/>
    <metadata name="dc:source" content="penguinPub"/>
    <metadata name="dc:language" content="en-GB"/>
    <metadata name="dc:date" content="1752-09-10"/>
  </metadataList>
  <metadataList>
    <metadata name="cmlm:safety" content="mostly harmless"/>
    <metadata name="cmlm:insilico" content="electronically produced"/>
    <metadata name="cmlm:structure" content="penguinone"/>
    <metadata name="cmlm:reaction" content="synthesis of penguinone"/>
    <metadata name="cmlm:identifier" content="smiles:O=C1C=C(C)C(C)(C)C(C)=C1"/>
  </metadataList>
  <metadataList>
    <metadata name="foo:institution" content="abc.org"/>
    <metadata name="bar" content="xyzzy"/>
    <metadata name="$deliberateError" content="error"/>
  </metadataList>
</list>
</stmml><stmml xmlns="" title="scalar example">
<scalar dataType="xsd:decimal" errorValue="1.0" errorBasis="observedStandardDeviation" title="body weight" dictRef="zoo:bodywt" units="units:g">34.3</scalar>
</stmml><myBox xmlns="" xmlns:stm="http://www.xml-cml.org/schema/stmml" dataType="stm:box3Type" units="units:cm">1.0 1.0 1.0 ; 2.0 3.0 4.0</myBox><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="coordinateComponentArrayType">

<cml:atomArray xmlns:cml="http://www.xml-cml.org/schema/cml2/core" x2="1.2 2.3 4.5 6.7"/>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="coordinate2Type example">
<list>
  <array dataType="xsd:decimal">1.2,3.4   3.2,4.5   6.7,23.1 </array>
  <array delimiter="/" dataType="xsd:decimal">/1.2 3.4/3.2 4.5/6.7 23.1/</array>
</list>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="coordinate3Type example">
<list>
  <array dataType="xsd:decimal">1.2,3.4,1.2   
    3.2,4.5,7.3   6.7,23.1,5.6 </array>
  <array delimiter="/" dataType="xsd:decimal">/1.2 3.4 3.3/3.2 4.5 4.5/6.7 23.1 5.6/</array>
</list>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="countType example">

<list>
<object title="frog" count="10"/>
<action title="step3" count="3">
  <p>Add 10 ml reagent</p>
</action>
</list>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="dataType example">

<list xmlns="http://www.xml-cml.org/schema/cml2/core">
  <scalar dataType="xsd:boolean" title="she loves me">true</scalar>
  <scalar dataType="xsd:float" title="x">23.2</scalar>
  <scalar dataType="xsd:duration" title="egg timer">PM4</scalar>
  <scalar dataType="xsd:dateTime" title="current data and time">2001-02-01:00:30</scalar>
  <scalar dataType="xsd:time" title="wake up">06:00</scalar>
  <scalar dataType="xsd:date" title="where is it">1752-09-10</scalar>
  <scalar dataType="xsd:anyURI" title="CML site">http://www.xml-cml.org/</scalar>
  <scalar dataType="xsd:QName" title="CML atom">cml:atom</scalar>
  <scalar dataType="xsd:normalizedString" title="song">the mouse ran up the clock</scalar>
  <scalar dataType="xsd:language" title="UK English">en-GB</scalar>
  <scalar dataType="xsd:Name" title="atom">atom</scalar>
  <scalar dataType="xsd:ID" title="XML ID">_123</scalar>
  <scalar dataType="xsd:integer" title="the answer">42</scalar>
  <scalar dataType="xsd:nonPositiveInteger" title="zero">0</scalar>
</list>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="delimiter example">

<array size="4" dataType="xsd:string" delimiter="|">|A|B12||D and   E|</array>
</stmml><stmml xmlns="" title="scalar example">
<scalar dataType="xsd:decimal" errorValue="1.0" errorBasis="observedStandardDeviation" title="body weight" dictRef="zoo:bodywt" units="units:g">34.3</scalar>
</stmml><stmml xmlns="" title="scalar example">
<scalar dataType="xsd:decimal" errorValue="1.0" errorBasis="observedStandardDeviation" title="body weight" dictRef="zoo:bodywt" units="units:g">34.3</scalar>
</stmml><atomArray xmlns="http://www.xml-cml.org/schema/cml2/core" x2="1.2 2.3 3.4 5.6"/><stmml xmlns="" title="integerArray type">

<atomArray xmlns="http://www.xml-cml.org/schema/cml2/core" hydrogenCount="3 1 0 2"/>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="maxType example">

<scalar dataType="xsd:float" max="20" min="12">15</scalar>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="matrix example">

<matrix id="m1" title="matrix-1" dictRef="foo:bar" rows="3" columns="3" dataType="xsd:decimal" delimiter="|" matrixType="squareSymmetric" units="unit:m">|1.1|1.2|1.3|1.2|2.2|2.3|1.3|2.3|3.3|</matrix>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="maxType example">

<scalar dataType="xsd:float" max="20" min="12">15</scalar>
</stmml><stmml xmlns="http://www.xml-cml.org/schema/stmml" title="namespace example">

<list>
<!-- dictRef is of namespaceRefType -->
  <scalar dictRef="chem:mpt">123</scalar>  
<!-- error -->
  <scalar dictRef="mpt23">123</scalar>  
</list>
</stmml><stmml xmlns="" title="unitList example">
<stm:unitList xmlns:stm="http://www.xml-cml.org/schema/stmml">

<!-- ======================================================================= -->
<!-- ========================= fundamental types =========================== -->
<!-- ======================================================================= -->

<stm:unitType id="length" name="length">
  <stm:dimension name="length" power="1"/>
</stm:unitType>

<stm:unitType id="time" name="time">
  <stm:dimension name="time" power="1"/>
</stm:unitType>

<!-- ... -->

<stm:unitType id="dimensionless" name="dimensionless">
  <stm:dimension name="dimensionless" power="1"/>
</stm:unitType>

<!-- ======================================================================= -->
<!-- ========================== derived types ============================== -->
<!-- ======================================================================= -->

<stm:unitType id="acceleration" name="acceleration">
  <stm:dimension name="length" power="1"/>
  <stm:dimension name="time" power="-2"/>
</stm:unitType>

<!-- ... -->

<!-- ======================================================================= -->
<!-- ====================== fundamental SI units =========================== -->
<!-- ======================================================================= -->

<stm:unit id="second" name="second" unitType="time">
  <stm:description>The SI unit of time</stm:description>
</stm:unit>

<stm:unit id="meter" name="meter" unitType="length" abbreviation="m">
  <stm:description>The SI unit of length</stm:description>
</stm:unit>

<!-- ... -->

<stm:unit id="kg" name="nameless" unitType="dimensionless" abbreviation="nodim">
  <stm:description>A fictitious parent for dimensionless units</stm:description>
</stm:unit>

<!-- ======================================================================= -->
<!-- ===================== derived SI units ================================ -->
<!-- ======================================================================= -->

<stm:unit id="newton" name="newton" unitType="force">
  <stm:description>The SI unit of force</stm:description>
</stm:unit>

<!-- ... -->

<!-- multiples of fundamental SI units -->

<stm:unit id="g" name="gram" unitType="mass" parentSI="kg" multiplierToSI="0.001" abbreviation="g">
  <stm:description>0.001 kg. </stm:description>
</stm:unit>

<stm:unit id="celsius" name="Celsius" parentSI="k" multiplierToSI="1" constantToSI="273.18">
  <stm:description><p>A common unit of temperature</p></stm:description>
</stm:unit>

<!-- fundamental non-SI units -->

<stm:unit id="inch" name="inch" parentSI="meter" abbreviation="in" multiplierToSI="0.0254">
  <stm:description>An imperial measure of length</stm:description>
</stm:unit>

<!-- derived non-SI units -->

<stm:unit id="l" name="litre" unitType="volume" parentSI="meterCubed" abbreviation="l" multiplierToSI="0.001">
  <stm:description>Nearly 1 dm**3 This is not quite exact</stm:description>
</stm:unit>

<!-- ... -->

<stm:unit id="fahr" name="fahrenheit" parentSI="k" abbreviation="F" multiplierToSI="0.55555555555555555" constantToSI="-17.777777777777777777">
  <stm:description>An obsolescent unit of temperature still used in popular
  meteorology</stm:description>
</stm:unit>

</stm:unitList>
</stmml><myLine xmlns="" xmlns:stm="http://www.xml-cml.org/schema/stmml" dataType="stm:line3Type">1 2 3 4 5 6</myLine><myPlane xmlns="" xmlns:stm="http://www.xml-cml.org/schema/stmml" dataType="stm:plane3Type">1 2 3 4</myPlane><myPoint xmlns="" xmlns:stm="http://www.xml-cml.org/schema/stmml" dataType="stm:plane3Type">1 2 3</myPoint><mySphere xmlns="" xmlns:stm="http://www.xml-cml.org/schema/stmml" dataType="stm:sphere3Type">1 2 3 4</mySphere><myVector xmlns="" xmlns:stm="http://www.xml-cml.org/schema/stmml" dataType="stm:vector3Type">2.0 3.0 4.0</myVector><molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="m1" title="angle example">
  <atomArray>
    <atom id="a1"/>
    <atom id="a2"/>
    <atom id="a3"/>
  </atomArray>
  <angle units="degrees" atomRefs3="a1 a2 a3">123.4</angle>
</molecule><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="single atom example">
<atom id="a1" title="O3'" elementType="O" formalCharge="1" hydrogenCount="1" isotope="17" occupancy="0.7" x2="1.2" y2="2.3" x3="3.4" y3="4.5" z3="5.6" convention="ABC" dictRef="chem:atom">
  <scalar title="dipole" dictRef="d:dip" units="units:debye">0.2</scalar>
  <atomParity atomRefs4="a3 a7 a2 a4">1</atomParity>
  <electron id="e1" atomRef="a1" count="2"/>
</atom>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="atomArray CML1">
<list>
  <atomArray>
    <atom id="a1" elementType="O" hydrogenCount="1"/>
     <atom id="a2" elementType="N" hydrogenCount="1"/>
    <atom id="a3" elementType="C" hydrogenCount="3"/>
  </atomArray>
<!-- is equivalent to -->
  <atomArray atomID="a1 a2 a3" elementType="O N C" hydrogenCount="1 1 3"/>
</list>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="bondArray example">
  <bondArray>
    <bond id="b1" atomRefs2="a3 a8" order="D">
      <electron bondRef="b1"/>
      <bondStereo>C</bondStereo>
    </bond>
    <bond id="b2" atomRefs2="a3 a8" order="S">
      <bondStereo convention="MDL" conventionValue="6"/>
    </bond>
  </bondArray>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="metal-bond example">
<!-- Zeise's salt: [Cl3Pt(CH2=CH2)]- -->
  <atomArray>
    <atom id="pt1" elementType="Pt"/>
    <atom id="cl1" elementType="Cl"/>
    <atom id="cl2" elementType="Cl"/>
    <atom id="cl3" elementType="Cl"/>
    <atom id="c1" elementType="C" hydrogenCount="2"/>
    <atom id="c2" elementType="C" hydrogenCount="2"/>
  </atomArray>
  <bondArray>
    <bond id="b1" atomRefs2="c1 c2" order="D"/>
    <bond id="b2" atomRefs2="pt1 cl1" order="S"/>
    <bond id="b3" atomRefs2="pt1 cl2" order="S"/>
    <bond id="b4" atomRefs2="pt1 cl3" order="S"/>
    <bond id="b5" atomRefs="pt1" bondRefs="b1"/>
  </bondArray>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="bondArray example 1">
  <list>
    <bondArray>
      <bond id="b1" atomRefs2="a1 a2" order="1"/>
      <bond id="b2" atomRefs2="a1 a3" order="2"/>
      <bond id="b3" atomRefs2="a3 a5" order="1"/>
    </bondArray>
    <bondArray atomRef1="a1 a1 a3" atomRef2="a2 a3 a5" order="1 2 1"/>
  </list>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" xmlns:stm="http://www.xml-cml.org/schema/stmml" id="c1" title="demo of cml subelements">
  <stm:dictionary dictRef="d1" href="dict1.xml"/>
  <stm:unitList dictRef="u1" href="units1.xml"/>
  <cml>
    <molecule id="m1"/>
  </cml>  
  <molecule id="m2" title="dummy"/>
  <metadata/>
  <reaction>
    <reactantList>
      <molecule id="r1"/>
    </reactantList>
    <productList>
      <molecule id="p1"/>
    </productList>
  </reaction>
  <spectrum>
    <data>
      <stm:array/>
      <stm:array/>
    </data>
  </spectrum>
  <substanceList id="subList1"/>
  <list>
    <scalar title="some scalar"/>
  </list>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="electron example">
  <molecule id="m1">
    <atomArray atomID="a1 a2 a3 a4 a5 a6"/>
    <bondArray order="A A A A A A" bondID="b1 b2 b3 b4 b5 b6" atomRef1="a1 a2 a3 a4 a5 a6" atomRef2="a6 a1 a2 a3 a4 a5"/>
    <electron count="6" bondRefs="b1 b2 b3 b4 b5 b6" atomRefs="a1 a2 a3 a4 a5 a6"/>
  </molecule>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="formula example">
  <molecule id="sulfuricAcid">
    <formula concise="H 2 S 1 O 4"/>
  </molecule>
  <molecule id="CuprammoniumSulfate">
    <formula title="[Cu(NH3)4]2+ SO42-]">
      <formula formalCharge="+2">
        <atomArray elementType="Cu"/>
        <formula count="4">
          <atomArray elementType="N H" count="1 3"/>
        </formula>
      </formula>
      <formula formalCharge="-2">
        <atomArray elementType="S O" count="1 4"/>
      </formula>
    </formula>    
  </molecule>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="length example">
  <molecule id="m1">
    <atomArray atomID="a1 a2 a3"/>
    <length atomRefs2="a3 a1">1.534</length>
  </molecule>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="schematic molecule example">
  <molecule id="dummyId">
    <atomArray>
      <atom id="a1" elementType="C" hydrogenCount="0" x2="6.1964" y2="8.988"/>
      <atom id="a2" elementType="C" hydrogenCount="0" x2="6.1964" y2="7.587"/>
      <atom id="a3" elementType="C" hydrogenCount="2" x2="4.983" y2="6.887"/>
<!-- omitted -->
      <atom id="a28" elementType="C" hydrogenCount="3" x2="15.777" y2="6.554"/>
      <atom id="a29" elementType="O" hydrogenCount="0" x2="13.388" y2="6.188"/>
    </atomArray>
    <bondArray>
      <bond atomRefs2="a1 a2" order="1"/>
      <bond atomRefs2="a2 a3" order="1"/>
      <bond atomRefs2="a3 a4" order="1"/>
<!-- omitted -->
      <bond atomRefs2="a11 a15" order="1"/>
      <bond atomRefs2="a12 a18" order="1">
        <bondStereo>W</bondStereo>
      </bond>
      <bond atomRefs2="a2 a19" order="1">
        <bondStereo>W</bondStereo>
      </bond>
      <bond atomRefs2="a5 a20" order="2"/>
      <bond atomRefs2="a17 a21" order="1"/>
      <bond atomRefs2="a21 a22" order="1"/>
<!-- omitted -->
      <bond atomRefs2="a10 a9" order="1"/>
      <bond atomRefs2="a16 a29" order="2"/>
    </bondArray>
  </molecule>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="name example">
  <molecule id="aspirin">
    <name convention="INN"> name="builtin" type="xsd:string"in</name>
    <name convention="IUPAC">2-acetoxybenzoic acid</name>
    <name convention="trivial">acetylsalicylic acid</name>
  </molecule>
</cml><molecule xmlns="http://www.xml-cml.org/schema/cml2/core">
  <name>buckminsteremptierene</name>
  <list>
  <property title="critical temperature" dictRef="prop:crittemp">
    <scalar units="unit:celsius">123</scalar>
  </property>
  </list>
</molecule><molecule xmlns="http://www.xml-cml.org/schema/cml2/core">
  <name>penguinone</name>
  <list>
  <propertyList>
    <property title="colour">
      <scalar dictRef="prop:color">black</scalar>
    </property>
    <property title="electric dipole moment">
      <scalar dictRef="ccml:edipole" units="unit:debye">1.23</scalar>
    </property>
  </propertyList>
  </list>
</molecule><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="symmetry example 1">
<symmetry pointGroup="C2v" id="s1">
  <matrix id="e" rows="3" columns="3" dataType="xsd:float" matrixType="rotation33">
    1 0 0
    0 1 0
    0 0 1</matrix>
  <matrix id="c2" rows="3" columns="3" dataType="xsd:float" matrixType="rotation33">
    -1 0 0
    0 -1 0
    0 0 1</matrix>
  <matrix id="sx" rows="3" columns="3" dataType="xsd:float" matrixType="rotation33">
    -1 0 0
    0 1 0
    0 0 1</matrix>
  <matrix id="sy" rows="3" columns="3" dataType="xsd:float" matrixType="rotation33">
    1 0 0
    0 -1 0
    0 0 1</matrix>
</symmetry>
</cml><molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="m1">
  <atomArray atomID="a1 a2 a3 a4"/>
  <torsion atomRefs4="a4 a2 a3 a1" units="degrees">123</torsion>
</molecule><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="atomRef example">
  <molecule id="m1">
    <atomArray>
      <atom id="a1"/>
    </atomArray>
    <electron id="e1" atomRef="a1"/>
  </molecule>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="atomRefs2 example">
  <molecule id="m1">
    <atomArray>
      <atom id="a1"/>  
      <atom id="a2"/>
    </atomArray>
    <bondArray>
      <bond atomRefs2="a1 a2"/>
    </bondArray>
  </molecule>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="atomRefs3 example">
  <molecule id="m1">
    <atomArray>
      <atom id="a1"/>  
      <atom id="a2"/>
      <atom id="a3"/>
    </atomArray>
    <angle atomRefs3="a1 a2 a3" units="degrees">123.4</angle>
  </molecule>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="atomRefs4 example">
  <molecule id="m1">
    <atomArray>
      <atom id="a1"/>  
      <atom id="a2"/>
      <atom id="a3"/>
     <atom id="a4"/>
    </atomArray>
    <torsion atomRefs4="a1 a2 a3 a4" units="degrees">123.4</torsion>
  </molecule>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="atomArray example">
  <molecule id="m1">
    <atomArray atomID="a2 a4 a6" elementType="O N S"/>
  </molecule>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="example of IDs on atoms">
  <molecule id="m1">
    <atomArray>
<!-- this atom might be referenced as m1:a2. This is not formally
     part of CML yet -->
      <atom id="a2" elementType="O"/>
    </atomArray>
  </molecule>
  <molecule id="m2">
    <atomArray>
<!-- this atom might be referenced as m2:a2. This is not formally
     part of CML yet -->
      <atom id="a2" elementType="O"/>
    </atomArray>
  </molecule>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="bondArray example">
  <bondArray>
    <bond id="b1" atomRefs2="a3 a8" order="D">
      <electron bondRef="b1"/>
      <bondStereo>C</bondStereo>
    </bond>
    <bond id="b2" atomRefs2="a3 a8" order="S">
      <bondStereo convention="MDL" conventionValue="6"/>
    </bond>
  </bondArray>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="elementType example">
  <atomArray>
    <atom id="a1" elementType="C"/>
    <atom id="a2" elementType="N"/>
    <atom id="a3" elementType="Pb"/>
    <atom id="a4" elementType="Dummy"/>
  </atomArray>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="atomArray with elementTypes">
  <atomArray elementType="O N S Pb"/>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="formalCharge example">
  <atomArray>
    <atom id="a1" elementType="N" formalCharge="+1"/>
    <atom id="a2" elementType="O" formalCharge="-1"/>
  </atomArray>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="formulaType example (concise)">
  <list>
    <formula id="methane" concise="C 1 H 4"/>
    <formula id="chloroacetate" concise="Cl 1 H 2 C 2 O 2 -1"/>
    <formula id="sodiumSulfate">
      <formula concise="H 2 O 1" count="10"/>
      <formula concise="Na 1 +1" count="2"/>
      <formula concise="S 1 O 4 -2"/>
    </formula>
  </list>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="single atom example">
<atom id="a1" title="O3'" elementType="O" formalCharge="1" hydrogenCount="1" isotope="17" occupancy="0.7" x2="1.2" y2="2.3" x3="3.4" y3="4.5" z3="5.6" convention="ABC" dictRef="chem:atom">
  <scalar title="dipole" dictRef="d:dip" units="units:debye">0.2</scalar>
  <atomParity atomRefs4="a3 a7 a2 a4">1</atomParity>
  <electron id="e1" atomRef="a1" count="2"/>
</atom>
</cml><angle xmlns="http://www.xml-cml.org/schema/cml2/core" units="degrees" atomRefs3="a1 a2 a3">123.4</angle><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="positiveAngleType example">
  <list>
    <scalar title="alpha" units="units:degree">70.123</scalar>
    <scalar title="beta" units="units:degree">80.456</scalar>
    <scalar title="gamma" units="units:degree">90.789</scalar>
  </list>
</cml><cml xmlns="http://www.xml-cml.org/schema/cml2/core" title="bondArray example">
  <bondArray>
    <bond id="b1" atomRefs2="a3 a8" order="D">
      <electron bondRef="b1"/>
      <bondStereo>C</bondStereo>
    </bond>
    <bond id="b2" atomRefs2="a3 a8" order="S">
      <bondStereo convention="MDL" conventionValue="6"/>
    </bond>
  </bondArray>
</cml><!--  Li c O  c Buckingham 0.115E+04 0.280     .000E+00 .000E+00   0.000 10.000--><potential form="gulp:buckingham">
   <arg name="atom1">
     <atom atomTypeRef="gulp:at.li"/>
   </arg>
   <arg name="atom2">
     <atom atomTypeRef="gulp:at.o"/>
   </arg>
   <arg ref="gulp:buckingham.a">
     <scalar units="units:ev">0.115E+04</scalar>
   </arg>
   <arg ref="gulp:buckingham.b">
     <scalar units="units:angstrom">0.280</scalar>
   </arg>
   <arg ref="gulp:buckingham.c">
     <scalar units="units:ev">.000E+00</scalar>
   </arg>
 </potential><!-- define an atomType for Silicon is a forcefield calculation --><cml xmlns="">
<atomType xmlns="http://www.xml-cml.org/schema/cml2/comp" name="foo:sia" convention="foo" title="Silicon type A">
  <atom elementType="Si">
<!-- give it a charge. The role is defined in a foo: dictionary -->  
    <scalar dictRef="foo:ffcharge">1.7</scalar>
  </atom>
</atomType>
<!-- refer to it elsewhere -->
<molecule xmlns="http://www.xml-cml.org/schema/cml2/comp">
  <atomArray>
    <atom atomTypeRef="foo:sia" x3="0.2" y3="0.2" z3="0.3" title="silicon defect"/>
  </atomArray>
</molecule>
</cml><atomTypeList>
  <atomType name="a:o"><atom elementType="O"/></atomType>
  <atomType name="a:n"><atom elementType="N"/></atomType>
</atomTypeList><basisSet>
  <name>631-G*</name>
  <atomicBasisFunction/>
</basisSet><!--  Li c O  c Buckingham 0.115E+04 0.280     .000E+00 .000E+00   0.000 10.000--><potential form="gulp:buckingham">
   <arg name="atom1">
     <atom atomTypeRef="gulp:at.li"/>
   </arg>
   <arg name="atom2">
     <atom atomTypeRef="gulp:at.o"/>
   </arg>
   <arg ref="gulp:buckingham.a">
     <scalar units="units:ev">0.115E+04</scalar>
   </arg>
   <arg ref="gulp:buckingham.b">
     <scalar units="units:angstrom">0.280</scalar>
   </arg>
   <arg ref="gulp:buckingham.c">
     <scalar units="units:ev">.000E+00</scalar>
   </arg>
 </potential><eigen>
  <array dataType="xsd:float">1 2 3</array>
  <matrix dataType="xsd:float" rows="3" columns="3">1 2 3 4 5 6 7 8 9</matrix>
</eigen><gradient dictRef="ccml:gradient">
  <scalar units="units:kcal/mole/a">1.3</scalar></gradient><!--  Li c O  c Buckingham 0.115E+04 0.280     .000E+00 .000E+00   0.000 10.000--><potential form="gulp:buckingham">
   <arg name="atom1">
     <atom atomTypeRef="gulp:at.li"/>
   </arg>
   <arg name="atom2">
     <atom atomTypeRef="gulp:at.o"/>
   </arg>
   <arg ref="gulp:buckingham.a">
     <scalar units="units:ev">0.115E+04</scalar>
   </arg>
   <arg ref="gulp:buckingham.b">
     <scalar units="units:angstrom">0.280</scalar>
   </arg>
   <arg ref="gulp:buckingham.c">
     <scalar units="units:ev">.000E+00</scalar>
   </arg>
 </potential><!--  Li c O  c Buckingham 0.115E+04 0.280     .000E+00 .000E+00   0.000 10.000--><potential form="gulp:buckingham">
   <arg name="atom1">
     <atom atomTypeRef="gulp:at.li"/>
   </arg>
   <arg name="atom2">
     <atom atomTypeRef="gulp:at.o"/>
   </arg>
   <arg ref="gulp:buckingham.a">
     <scalar units="units:ev">0.115E+04</scalar>
   </arg>
   <arg ref="gulp:buckingham.b">
     <scalar units="units:angstrom">0.280</scalar>
   </arg>
   <arg ref="gulp:buckingham.c">
     <scalar units="units:ev">.000E+00</scalar>
   </arg>
 </potential><!--  Li c O  c Buckingham 0.115E+04 0.280     .000E+00 .000E+00   0.000 10.000--><potential form="gulp:buckingham">
   <arg name="atom1">
     <atom atomTypeRef="gulp:at.li"/>
   </arg>
   <arg name="atom2">
     <atom atomTypeRef="gulp:at.o"/>
   </arg>
   <arg ref="gulp:buckingham.a">
     <scalar units="units:ev">0.115E+04</scalar>
   </arg>
   <arg ref="gulp:buckingham.b">
     <scalar units="units:angstrom">0.280</scalar>
   </arg>
   <arg ref="gulp:buckingham.c">
     <scalar units="units:ev">.000E+00</scalar>
   </arg>
 </potential><!--  Li c O  c Buckingham 0.115E+04 0.280     .000E+00 .000E+00   0.000 10.000--><potential form="gulp:buckingham">
   <arg name="atom1">
     <atom atomTypeRef="gulp:at.li"/>
   </arg>
   <arg name="atom2">
     <atom atomTypeRef="gulp:at.o"/>
   </arg>
   <arg ref="gulp:buckingham.a">
     <scalar units="units:ev">0.115E+04</scalar>
   </arg>
   <arg ref="gulp:buckingham.b">
     <scalar units="units:angstrom">0.280</scalar>
   </arg>
   <arg ref="gulp:buckingham.c">
     <scalar units="units:ev">.000E+00</scalar>
   </arg>
 </potential><parameter role="ccml:keyword" dictRef="gulp:optimize"/><parameterList>
           <parameter role="ccml:keyword" dictRef="gulp:optimize"/>
           <parameter role="ccml:keyword" dictRef="gulp:conp"/>
           <parameter role="ccml:keyword" dictRef="gulp:property"/>
           <parameter role="ccml:keyword" dictRef="gulp:phonon"/>
           <parameter role="ccml:keyword" dictRef="gulp:bond"/>
           <parameter role="ccml:keyword" dictRef="gulp:angle"/>
           <parameter role="ccml:keyword" dictRef="gulp:compare"/>
         </parameterList><molecule xmlns="" id="mol1" instance="initial">
      <atomArray>
        <atom id="a1" elementType="C"/>
        <atom id="a2" elementType="C"/>
        <atom id="a3" elementType="C"/>
        <atom id="a4" elementType="C"/>
      </atomArray>
      <zMatrix>
      <length id="len1" atomRefs2="a2 a1">1.42450</length>
      <length id="len2" atomRefs2="a3 a2">1.42450</length>
      <angle id="ang2" atomRefs3="a3 a2 a1">120.00000</angle>
      <length id="len3" atomRefs2="a4 a3">1.42450</length>
      <angle id="ang3" atomRefs3="a4 a3 a2">120.00000</angle>
      <torsion id="tor3" atomRefs4="a4 a3 a2 a1">0.00000</torsion>
      </zMatrix>
    </molecule><comment xmlns=""> deliberate error - bad content and attribute for element </comment><scalar deliberateError="yes">
        20 <deliberateError xmlns=""/></scalar></list>