mirror of https://github.com/QMCPACK/qmcpack.git
47 lines
1.7 KiB
XML
47 lines
1.7 KiB
XML
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<?xml version="1.0"?>
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<qmcsystem>
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<particleset name="ion0" size="13">
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<group name="Fe">
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<parameter name="charge">16</parameter>
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<parameter name="valence">16</parameter>
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<parameter name="atomicnumber">26</parameter>
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</group>
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<group name="C">
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<parameter name="charge">4</parameter>
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<parameter name="valence">2</parameter>
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<parameter name="atomicnumber">6</parameter>
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</group>
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<group name="O">
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<parameter name="charge">6</parameter>
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<parameter name="valence">4</parameter>
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<parameter name="atomicnumber">8</parameter>
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</group>
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<attrib name="position" datatype="posArray">
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0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
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0.0000000000e+00 -1.3643821600e-02 4.4230737496e+00
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-5.6691800000e-05 -7.8537012000e-02 6.5288521095e+00
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4.3520200525e+00 -1.8897300000e-05 -1.8897300000e-05
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6.4595558575e+00 -3.7794500000e-05 -3.7794500000e-05
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-4.3520200525e+00 1.8897300000e-05 1.8897300000e-05
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-6.4595369603e+00 3.7794500000e-05 3.7794500000e-05
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0.0000000000e+00 1.3643821600e-02 -4.4230737496e+00
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5.6691800000e-05 7.8537012000e-02 -6.5288521095e+00
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0.0000000000e+00 -4.4162707360e+00 1.2434397000e-02
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3.7794500000e-05 -6.5221057877e+00 7.7913402500e-02
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0.0000000000e+00 4.4162707360e+00 -1.2434397000e-02
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-5.6691800000e-05 6.5221057877e+00 -7.7913402500e-02
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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Fe C O C O C O C O C O C O
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</attrib>
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</particleset>
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<particleset name="e" random="yes" randomsrc="ion0">
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<group name="u" size="39">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="35">
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<parameter name="charge">-1</parameter>
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</group>
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</particleset>
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</qmcsystem>
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