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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-2.4957341845e-01 6.7908160297e-01 -2.2434351786e-02
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5.2897968681e-01 7.3019692112e-02 -4.8866208196e-01
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-2.3707046663e-01 7.9042961130e-02 6.7933189163e-01
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3.9323157139e-01 -1.0055748201e+00 6.7373565067e-01
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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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-3.2925150413e-01 -3.8599365544e-01 5.1627934282e-01
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-2.1593504139e-01 5.9686828722e-01 3.4794011042e-01
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3.9796580216e-02 -7.7555830815e-02 7.1857034460e-01
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3.4603148332e-01 9.8333717349e-01 6.5625262672e-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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