mirror of https://gitlab.com/QEF/q-e.git
41 lines
1.1 KiB
Plaintext
41 lines
1.1 KiB
Plaintext
<MOL version="1.0.0">
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<!--
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Copyright (C) 2015 Satomichi Nishihara [nisihara225@gmail.com]
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-->
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<MOL_INFO>
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Aqueous sodium ion.
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(D.E.Smith et al., J. Chem. Phys. 1994, 100, 3757)
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</MOL_INFO>
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<MOL_HEADER author="S.Nishihara"
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date="13Apr2015"
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comment="Na+(aq)"
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formula="Na+"
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has_charge="T"
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has_lj="T"
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number_of_atoms="1"/>
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<MOL_MASS type="real" size="1" columns="1" UNITS="g/mol">
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22.98977
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</MOL_MASS>
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<MOL_DENSITY type="real" size="1" columns="1" UNITS="mol/L">
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1.0
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</MOL_DENSITY>
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<MOL_ELEMENT type="character" size="1" columns="1" len="2">
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Na
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</MOL_ELEMENT>
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<MOL_XYZ type="real" size="3" columns="3" UNITS="angstrom">
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0.00000 0.00000 0.00000
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</MOL_XYZ>
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<MOL_CHARGE type="real" size="1" columns="1">
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+1.0000
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</MOL_CHARGE>
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<MOL_LJ>
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<MOL_EPSILON type="real" size="1" columns="1" UNITS="kcal/mol">
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0.1301
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</MOL_EPSILON>
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<MOL_SIGMA type="real" size="1" columns="1" UNITS="angstrom">
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2.3500
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</MOL_SIGMA>
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</MOL_LJ>
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</MOL>
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