mirror of https://github.com/QMCPACK/qmcpack.git
44 lines
1.5 KiB
XML
Executable File
44 lines
1.5 KiB
XML
Executable File
<?xml version="1.0"?>
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<qmcsystem>
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<particleset name="e">
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<group name="u" size="4">
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<parameter name="charge">-1</parameter>
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<attrib name="position" datatype="posArray">
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1.3864494001e-01 4.5731417169e-01 -5.4367577085e-01
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4.7969913765e-01 -2.3461874281e-02 5.4155359164e-01
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-2.0534955413e-01 -6.8722829449e-01 -9.7420976695e-02
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4.4227835195e-01 -1.7799921054e+00 1.5621990057e+00
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</attrib>
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</group>
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<group name="d" size="4">
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<parameter name="charge">-1</parameter>
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<attrib name="position" datatype="posArray">
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5.0100007212e-01 5.9015829813e-02 5.1909351219e-01
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-3.9333241402e-02 4.6926036458e-01 5.4971776503e-01
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6.9544242747e-01 1.7072896878e-01 -1.0560996227e-01
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5.5181537319e-01 1.5440434071e+00 6.5331230707e-01
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</attrib>
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</group>
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</particleset>
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<particleset name="ion0" size="3">
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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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<group name="H">
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<parameter name="charge">1</parameter>
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<parameter name="valence">1</parameter>
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<parameter name="atomicnumber">1</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 -1.4308249289e+00 1.1078707576e+00
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0.0000000000e+00 1.4308249289e+00 1.1078707576e+00
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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O H H
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</attrib>
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</particleset>
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</qmcsystem>
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