Add files via upload

highness-eu · May 10, 2023 · 807b058 · 807b058
1 parent 9804924
commit 807b058
Showing 1 changed file with 6 additions and 4 deletions.
diff --git a/data/ncplugin-MagScat_136D2O_8THF_sg227_ClathrateHydrates-sII.ncmat b/data/ncplugin-MagScat_136D2O_8THF_sg227_ClathrateHydrates-sII.ncmat
@@ -15,6 +15,8 @@ NCMAT v5
 # X1: 1 * 8 / 512 = 1/64
 # D:  2 * 136 / 512 = 17/32
 # O:  1 * 136 / 512 = 17/64
+# If the atom positions are beyond +-1, it will shift -+1 to be
+# in the interval [-1;1].
 #
 #NCRYSTALMATCFG[temp=1K]
 @ATOMDB
@@ -396,10 +398,10 @@ NCMAT v5
   D   -0.027087  0.543433  0.696264
   D   -0.026270  0.702510  0.541098
   D   -0.026270  0.202510  0.041097
-  D    1.000000  0.951722  0.788150
-  D    1.000000  0.451722  0.288149
-  D    0.787858  1.000000  0.948862
-  D    0.287858  1.000000  0.448862
+  D    0.013485  0.951722  0.788150
+  D    0.013485  0.451722  0.288149
+  D    0.787858  0.019323  0.948862
+  D    0.287858  0.019323  0.448862
   O    0.365849  0.180502  0.175190
   O    0.365849  0.680502  0.675190
   O    0.865849  0.680502  0.175190