/usr/share/gdis/models/caco3.gin is in gdis-data 0.90-5.
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# Keywords:
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opti conp mole prop phon noden comp
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title
CaCO3 potentials from Fisler, Gale and Cygan to be published
end
name aragonite
cell
5.741000 4.961000 7.967000 90.000000 90.000000 90.000000
fractional 6
Ca core 0.24050000 0.25000000 0.41510000 2.000000 1.0000 0.00000
C core 0.08520000 0.25000000 0.76210000 1.342000 1.0000 0.00000
O core 0.09560000 0.25000000 0.92220000 1.019000 1.0000 0.00000
O core 0.08730000 0.47350000 0.68070000 1.019000 1.0000 0.00000
O shel 0.09272322 0.25000000 0.91911013 -2.133000 1.0000 0.00000
O shel 0.08669328 0.46848258 0.68154250 -2.133000 1.0000 0.00000
space
62
name calcite
cell
4.991000 4.991000 17.062000 90.000000 90.000000 120.000000
fractional 4
Ca core 0.00000000 0.00000000 0.00000000 2.000000 1.0000 0.00000
C core 0.00000000 0.00000000 0.25000000 1.343539 1.0000 0.00000
O core 0.25730000 0.00000000 0.25000000 1.018487 1.0000 0.00000
O shel 0.25716771 0.00000000 0.25000000 -2.133000 1.0000 0.00000
space
167
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