mirror of https://github.com/QMCPACK/qmcpack.git
47 lines
1.7 KiB
XML
47 lines
1.7 KiB
XML
<?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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2.4566000000e-06 -1.8900000000e-07 -1.8900000000e-07
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6.9920000000e-06 -1.3642687800e-02 4.4230707260e+00
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-5.6502800000e-05 -7.8540602500e-02 6.5288519205e+00
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4.3520243988e+00 -2.5889200000e-05 -2.5511300000e-05
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6.4595484876e+00 -3.2125300000e-05 -3.1747400000e-05
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-4.3520157061e+00 2.5133400000e-05 2.4755400000e-05
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-6.4595397949e+00 3.1558400000e-05 3.1180500000e-05
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-3.5905000000e-06 1.3643065700e-02 -4.4230705371e+00
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4.7243100000e-05 7.8541169400e-02 -6.5288515426e+00
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-5.2912000000e-06 -4.4162633661e+00 1.2432696200e-02
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4.5353400000e-05 -6.5221010634e+00 7.7918693700e-02
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6.9920000000e-06 4.4162635551e+00 -1.2432129300e-02
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-6.1605100000e-05 6.5221012524e+00 -7.7917937800e-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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