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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1.7929331958e-01 6.2067324223e-01 3.2643628286e-01
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-6.5860385375e-01 2.9531334811e-01 -5.4525270184e-02
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-6.1760044732e-01 -2.1903601640e-01 3.0746532458e-01
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-3.8414197388e-01 -1.8064422196e+00 6.2280518508e-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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-6.1833855270e-01 8.6799299992e-02 3.6614932828e-01
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3.6950741993e-01 -5.2342865186e-01 -3.3679181680e-01
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6.2679747144e-01 -3.2813354204e-01 -1.5295529810e-01
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-2.0375706501e-01 2.0874059838e+00 1.3344240441e+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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