LiYCl

朱一舟
2025-10-16 16:49:33 +08:00
parent c20d752faa
commit bd4bd3a645
6 changed files with 76 additions and 0 deletions
--- a/dpgen/data/P3ma/origin.cif
+++ b/dpgen/data/P3ma/origin.cif
@@ -0,0 +1,51 @@
+#==============================================================================
+# CRYSTAL DATA
+#------------------------------------------------------------------------------
+# Created from data in Table S9 for ball milled and 1h annealed Li3YCl6
+# Source: Image provided by user
+#==============================================================================
+
+data_Li3YCl6_annealed
+_audit_creation_method    'Generated from published data table'
+
+#------------------------------------------------------------------------------
+# CELL PARAMETERS
+#------------------------------------------------------------------------------
+_cell_length_a            11.2001(2)
+_cell_length_b            11.2001(2)
+_cell_length_c            6.0441(2)
+_cell_angle_alpha         90.0
+_cell_angle_beta          90.0
+_cell_angle_gamma         120.0
+_cell_volume              656.39
+
+#------------------------------------------------------------------------------
+# SYMMETRY
+#------------------------------------------------------------------------------
+_symmetry_space_group_name_H-M    'P -3 m 1'
+_symmetry_Int_Tables_number       164
+
+#------------------------------------------------------------------------------
+# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
+#------------------------------------------------------------------------------
+loop_
+    _atom_site_label
+    _atom_site_type_symbol
+    _atom_site_Wyckoff_symbol
+    _atom_site_fract_x
+    _atom_site_fract_y
+    _atom_site_fract_z
+    _atom_site_occupancy
+    _atom_site_B_iso_or_equiv
+    Y1    Y    1a    0.0000    0.0000    0.0000    1.0000    1.10(3)
+    Y2    Y    2d    0.3333    0.6666    0.488(1)  0.8269    1.10(3)
+    Y3    Y    2d    0.3333    0.6666   -0.065(3)  0.1730    1.10(3)
+    Cl1   Cl   6i    0.1131(7) -0.1131(7)  0.7717(8)  1.0000    1.99(3)
+    Cl2   Cl   6i    0.2182(7) -0.2182(7)  0.2606(8)  1.0000    1.99(3)
+    Cl3   Cl   6i    0.4436(4) -0.4436(4)  0.7604(8)  1.0000    1.99(3)
+    Li1   Li   6g    0.3397    0.3397    0.0000    1.0000    5.00
+    Li2   Li   6h    0.3397    0.3397    0.5000    0.5000    5.00
+
+#==============================================================================
+# END OF DATA
+#==============================================================================