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#atom_types cvff
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!Ver Ref Type Mass Element Connections Comment
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!Ver Ref Type Mass Element Connections Description and charge
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!---- --- ---- ---------- ------- -----------------------------------------
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1.0 1 st 28.08550 Si 4
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1.0 1 ao 26.98154 Al 6
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1.0 1 at 26.98154 Al 4
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1.0 1 mgo 24.30500 Mg 6
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1.0 1 cao 40.08000 Ca 6
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1.0 1 feo 55.84700 Fe 6
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1.0 1 lio 6.941000 Li 6
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1.0 1 ob 15.99940 O 2
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1.0 1 obss 15.99940 O 3
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1.0 1 obts 15.99940 O 2
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1.0 1 obos 15.99940 O 2
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1.0 1 ohs 15.99940 O 2
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1.0 1 oh 15.99940 O 2
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1.0 1 oh- 15.99940 O 1
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1.0 1 o* 15.99940 O 2
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1.0 1 ho 1.007970 H 1
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1.0 1 h* 1.007970 H 1
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1.0 1 Na 22.99000 Na 0
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1.0 1 K 39.10 K 0
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1.0 1 Cs 132.9100 Cs 0
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1.0 1 Ca 40.07980 Ca 0
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1.0 1 Ba 137.3300 Ba 0
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1.0 1 Mg 24.3050 Mg 0
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1.0 1 Sr 87.6200 Sr 0
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1.0 1 Pb 207.2000 Pb 0
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1.0 1 Cl 35.45300 Cl 0
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1.0 1 st 28.08550 Si 4 tetrahedral silicon 2.1
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1.0 1 ao 26.98154 Al 6 octahedral aluminum 1.575
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1.0 1 at 26.98154 Al 4 tetrahedral aluminum 1.575
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1.0 1 mgo 24.30500 Mg 6 octahedral magnesium 1.36
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1.0 1 mgh 24.30500 Mg 6 hydroxide magnesium 1.05
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1.0 1 cao 40.08000 Ca 6 octahedral calcium 1.36
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1.0 1 cah 40.08000 Ca 6 hydroxide calcium 1.05
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1.0 1 feo 55.84700 Fe 6 octahedral iron 1.575
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1.0 1 lio 6.941000 Li 6 octahedral lithium 0.525
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1.0 1 ob 15.99940 O 2 bridging oxygen -1.05
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1.0 1 obss 15.99940 O 3 oxygen double sub. -1.2996
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1.0 1 obts 15.99940 O 2 oxygen tet. sub. -1.1688
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1.0 1 obos 15.99940 O 2 oxygen oct. sub. -1.1808
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1.0 1 ohs 15.99940 O 2 hydroxyl O sub. -1.0808
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1.0 1 oh 15.99940 O 2 hydroxyl O -0.95
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1.0 1 oh- 15.99940 O 1 hydroxide O
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1.0 1 o* 15.99940 O 2 spc water O -0.82
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1.0 1 ho 1.007970 H 1 hydroxyl H 0.425
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1.0 1 h* 1.007970 H 1 spc water H 0.41
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1.0 1 Na 22.99000 Na 0 sodium ion 1.0
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1.0 1 K 39.10 K 0 potassium ion 1.0
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1.0 1 Cs 132.9100 Cs 0 cesium ion 1.0
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1.0 1 Ca 40.07980 Ca 0 calcium ion 2.0
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1.0 1 Ba 137.3300 Ba 0 barium ion 2.0
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1.0 1 Mg 24.3050 Mg 0 magnesium ion 2.0
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1.0 1 Sr 87.6200 Sr 0 strontium ion 2.0
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1.0 1 Pb 207.2000 Pb 0 lead ion 2.0
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1.0 1 Cl 35.45300 Cl 0 chloride ion -1.0
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#equivalence cvff
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!Ver Ref I J R0 K2
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!---- --- ---- ---- ------- --------
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2.1 28 o* h* 1.0000 553.9350
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2.1 28 oh ho 1.0000 553.9350
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2.1 28 ohs ho 1.0000 553.9350
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@ -84,7 +87,7 @@
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!Ver Ref I J K Theta0 K2
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!---- --- ---- ---- ---- -------- -------
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2.3 23 cp cp c' 120.0000 34.6799
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1.0 1 h* o* h* 109.4700 45.7530
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1.0 1 ao 196.1446 0.03230
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1.0 1 at 12.3645 0.00954
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1.0 1 mgo 1636.3265 0.07688
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1.0 1 mgh 1636.3265 0.07688
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1.0 1 cao 17814.73 0.5987
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1.0 1 cah 17624.076 0.595
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1.0 1 feo 702.54 0.0504
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1.0 1 lio 112.01 0.0201
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1.0 1 ob 629358.0000 625.50000
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