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Updated T21 OH charges to UC charge is whole number #98

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Updated T21 OH charges to UC charge is whole number #98

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8 changes: 4 additions & 4 deletions package/ClayCode/data/data/UCS/T21/T201.itp
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Original file line number Diff line number Diff line change
Expand Up @@ -39,13 +39,13 @@ T201 1
32 mgo 1 T201 MGO5 32 1.360000 24.310
33 mgo 1 T201 MGO6 33 1.360000 24.310
34 mgo 1 T201 MGO3 34 1.360000 24.310
35 oh 1 T201 OH4 35 -0.953796 16.000
35 oh 1 T201 OH4 35 -0.953795 16.000
36 ho 1 T201 HO4 36 0.425000 1.008
37 ho 1 T201 HO1 37 0.425000 1.008
38 oh 1 T201 OH1 38 -0.953796 16.000
39 oh 1 T201 OH3 39 -0.953796 16.000
38 oh 1 T201 OH1 38 -0.953795 16.000
39 oh 1 T201 OH3 39 -0.953795 16.000
40 ho 1 T201 HO3 40 0.425000 1.008
41 oh 1 T201 OH2 41 -0.953796 16.000
41 oh 1 T201 OH2 41 -0.953795 16.000
42 ho 1 T201 HO2 42 0.425000 1.008


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8 changes: 4 additions & 4 deletions package/ClayCode/data/data/UCS/T21/T202.itp
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Original file line number Diff line number Diff line change
Expand Up @@ -39,13 +39,13 @@ T202 1
32 mgo 1 T202 MGO5 32 1.360000 24.310
33 mgo 1 T202 MGO6 33 1.360000 24.310
34 mgo 1 T202 MGO3 34 1.360000 24.310
35 oh 1 T202 OH4 35 -0.953796 16.000
35 oh 1 T202 OH4 35 -0.953795 16.000
36 ho 1 T202 HO4 36 0.425000 1.008
37 ho 1 T202 HO1 37 0.425000 1.008
38 oh 1 T202 OH1 38 -0.953796 16.000
39 oh 1 T202 OH3 39 -0.953796 16.000
38 oh 1 T202 OH1 38 -0.953795 16.000
39 oh 1 T202 OH3 39 -0.953795 16.000
40 ho 1 T202 HO3 40 0.425000 1.008
41 oh 1 T202 OH2 41 -0.953796 16.000
41 oh 1 T202 OH2 41 -0.953795 16.000
42 ho 1 T202 HO2 42 0.425000 1.008


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8 changes: 4 additions & 4 deletions package/ClayCode/data/data/UCS/T21/T203.itp
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Original file line number Diff line number Diff line change
Expand Up @@ -39,13 +39,13 @@ T203 1
32 mgo 1 T203 MGO5 32 1.360000 24.310
33 mgo 1 T203 MGO6 33 1.360000 24.310
34 mgo 1 T203 MGO3 34 1.360000 24.310
35 oh 1 T203 OH4 35 -0.953796 16.000
35 oh 1 T203 OH4 35 -0.953795 16.000
36 ho 1 T203 HO4 36 0.425000 1.008
37 ho 1 T203 HO1 37 0.425000 1.008
38 oh 1 T203 OH1 38 -0.953796 16.000
39 oh 1 T203 OH3 39 -0.953796 16.000
38 oh 1 T203 OH1 38 -0.953795 16.000
39 oh 1 T203 OH3 39 -0.953795 16.000
40 ho 1 T203 HO3 40 0.425000 1.008
41 oh 1 T203 OH2 41 -0.953796 16.000
41 oh 1 T203 OH2 41 -0.953795 16.000
42 ho 1 T203 HO2 42 0.425000 1.008


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8 changes: 4 additions & 4 deletions package/ClayCode/data/data/UCS/T21/T204.itp
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Original file line number Diff line number Diff line change
Expand Up @@ -39,13 +39,13 @@ T204 1
32 mgo 1 T204 MGO5 32 1.360000 24.310
33 mgo 1 T204 MGO6 33 1.360000 24.310
34 mgo 1 T204 MGO3 34 1.360000 24.310
35 oh 1 T204 OH4 35 -0.957592 16.000
35 oh 1 T204 OH4 35 -0.957590 16.000
36 ho 1 T204 HO4 36 0.425000 1.008
37 ho 1 T204 HO1 37 0.425000 1.008
38 oh 1 T204 OH1 38 -0.957592 16.000
39 oh 1 T204 OH3 39 -0.957592 16.000
38 oh 1 T204 OH1 38 -0.957590 16.000
39 oh 1 T204 OH3 39 -0.957590 16.000
40 ho 1 T204 HO3 40 0.425000 1.008
41 oh 1 T204 OH2 41 -0.957592 16.000
41 oh 1 T204 OH2 41 -0.957590 16.000
42 ho 1 T204 HO2 42 0.425000 1.008


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8 changes: 4 additions & 4 deletions package/ClayCode/data/data/UCS/T21/T205.itp
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Original file line number Diff line number Diff line change
Expand Up @@ -39,13 +39,13 @@ T205 1
32 mgo 1 T205 MGO5 32 1.360000 24.310
33 mgo 1 T205 MGO6 33 1.360000 24.310
34 mgo 1 T205 MGO3 34 1.360000 24.310
35 oh 1 T205 OH4 35 -0.957592 16.000
35 oh 1 T205 OH4 35 -0.957590 16.000
36 ho 1 T205 HO4 36 0.425000 1.008
37 ho 1 T205 HO1 37 0.425000 1.008
38 oh 1 T205 OH1 38 -0.957592 16.000
39 oh 1 T205 OH3 39 -0.957592 16.000
38 oh 1 T205 OH1 38 -0.957590 16.000
39 oh 1 T205 OH3 39 -0.957590 16.000
40 ho 1 T205 HO3 40 0.425000 1.008
41 oh 1 T205 OH2 41 -0.957592 16.000
41 oh 1 T205 OH2 41 -0.957590 16.000
42 ho 1 T205 HO2 42 0.425000 1.008


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8 changes: 4 additions & 4 deletions package/ClayCode/data/data/UCS/T21/T206.itp
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Original file line number Diff line number Diff line change
Expand Up @@ -39,13 +39,13 @@ T206 1
32 mgo 1 T206 MGO5 32 1.360000 24.310
33 mgo 1 T206 MGO6 33 1.360000 24.310
34 mgo 1 T206 MGO3 34 1.360000 24.310
35 oh 1 T206 OH4 35 -0.957592 16.000
35 oh 1 T206 OH4 35 -0.957590 16.000
36 ho 1 T206 HO4 36 0.425000 1.008
37 ho 1 T206 HO1 37 0.425000 1.008
38 oh 1 T206 OH1 38 -0.957592 16.000
39 oh 1 T206 OH3 39 -0.957592 16.000
38 oh 1 T206 OH1 38 -0.957590 16.000
39 oh 1 T206 OH3 39 -0.957590 16.000
40 ho 1 T206 HO3 40 0.425000 1.008
41 oh 1 T206 OH2 41 -0.957592 16.000
41 oh 1 T206 OH2 41 -0.957590 16.000
42 ho 1 T206 HO2 42 0.425000 1.008


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