对比学习法增改

2025-10-29 11:39:30 +08:00
parent 1f8667ae51
commit 95d719cc1e
5 changed files with 466 additions and 0 deletions
--- a/dpgen/data/Pnma/origin_backup.cif
+++ b/dpgen/data/Pnma/origin_backup.cif
@@ -0,0 +1,53 @@
+#------------------------------------------------------------------------------
+# CIF (Crystallographic Information File) for Li3YCl6
+# Data source: Table S1 from the provided image.
+# Rietveld refinement result of the neutron diffraction pattern for the 450 °C-annealed sample.
+#------------------------------------------------------------------------------
+
+data_Li3YCl6
+
+_chemical_name_systematic      'Lithium Yttrium Chloride'
+_chemical_formula_sum          'Li3 Y1 Cl6'
+_chemical_formula_structural   'Li3YCl6'
+
+_symmetry_space_group_name_H-M   'P n m a'
+_symmetry_Int_Tables_number      62
+_symmetry_cell_setting           orthorhombic
+
+loop_
+_symmetry_equiv_pos_as_xyz
+'x, y, z'
+'-x+1/2, y+1/2, -z+1/2'
+'-x, -y, -z'
+'x+1/2, -y+1/2, z+1/2'
+'-x, y+1/2, -z'
+'x-1/2, -y-1/2, z-1/2'
+'x, -y, z'
+'-x-1/2, y-1/2, -z-1/2'
+
+_cell_length_a                   12.92765(13)
+_cell_length_b                   11.19444(10)
+_cell_length_c                   6.04000(12)
+_cell_angle_alpha                90.0
+_cell_angle_beta                 90.0
+_cell_angle_gamma                90.0
+_cell_volume                     874.15
+_cell_formula_units_Z            4
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_Wyckoff_symbol
+_atom_site_U_iso_or_equiv
+Li1   Li   0.11730(7)   0.09640(7)   0.04860(10)   0.750(13)   8d   4.579(2)
+Li2   Li   0.13270(9)   0.07900(10)  0.48600(2)    0.750(19)   8d   9.554(4)
+Cl1   Cl   0.21726(7)   0.58920(7)   0.26362(11)   1.0         8d   0.797(17)
+Cl2   Cl   0.45948(8)   0.08259(8)   0.23831(13)   1.0         8d   1.548(2)
+Cl3   Cl   0.04505(10)  0.25000      0.74110(2)    1.0         4c   1.848(3)
+Cl4   Cl   0.20205(9)   0.25000      0.24970(2)    1.0         4c   0.561(2)
+Y1    Y    0.37529(10)  0.25000      0.01870(3)    1.0         4c   1.121(17)
+#------------------------------------------------------------------------------