<?xml version="1.0" standalone="yes"?>
<!--

       Copyright 2011 Peter Murray-Rust et. al.

       Licensed under the Apache License, Version 2.0 (the "License");
       you may not use this file except in compliance with the License.
       You may obtain a copy of the License at

           http://www.apache.org/licenses/LICENSE-2.0

       Unless required by applicable law or agreed to in writing, software
       distributed under the License is distributed on an "AS IS" BASIS,
       WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
       See the License for the specific language governing permissions and
       limitations under the License.

-->

<!-- define an atomType for Silicon is a forcefield calculation -->
<cml 
   xmlns="http://www.xml-cml.org/schema"
   xmlns:x="http://www.xml-cml.org/types"
   xsi:schemaLocation="http://www.xml-cml.org/schema ../../schema.xsd" 
   xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
>
    <atomType name="x:aromc" title="aromatic carbon"/>
    <atomType name="x:sia" title="Silicon type A">
        <atom elementType="Si" id="a1">
<!-- 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>
        <atomArray>
            <atom id="a2" x3="0.2" y3="0.2" z3="0.3" title="silicon defect">
                <atomType ref="x:sia"/>
            </atom>
            <atom id="a3" x3="0.2" y3="0.2" z3="0.8" elementType="C" title="ipso atom">
                <atomType ref="x:aromc"/>
            </atom>
        </atomArray>
    </molecule>
</cml>
