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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-3.8286498355e-01 4.7207051416e-01 3.9307232015e-01
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-1.5568398323e-01 -5.8838636407e-01 3.9179841599e-01
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-4.6457565866e-01 -4.6567928850e-01 3.0208322111e-01
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-4.2531831270e-02 -7.1237322640e-01 1.1850731496e+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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3.6536270199e-01 -3.3060302423e-01 5.3023933388e-01
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3.3354820684e-01 -6.3705160757e-01 8.2781989832e-02
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-2.6343600837e-01 -3.3115322778e-01 -5.8726571844e-01
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5.0646922553e-01 1.4948938743e+00 1.6210238621e+00
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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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