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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2.9151687332e-01 -6.5123272502e-01 -1.2188463918e-01
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5.8423636048e-01 4.2730406357e-01 -4.5964306231e-03
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3.5228575807e-01 -3.5027014639e-01 5.2644808295e-01
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-5.1686250912e-01 -1.6648002292e+00 6.5837023441e-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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3.1443445436e-01 6.5068682609e-01 -4.0983449009e-02
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-3.8686061749e-01 -9.3744432997e-02 -6.0456005388e-01
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2.4978241724e-02 -3.2862514649e-02 -7.2266047173e-01
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-4.0352404772e-01 1.1927734805e+00 5.5610824921e-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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