From c20d752faa8f4bc727822fbd8cb4f5f7be43896c Mon Sep 17 00:00:00 2001 From: koko <1429659362@qq.com> Date: Thu, 16 Oct 2025 16:22:13 +0800 Subject: [PATCH] =?UTF-8?q?LiYCl=20=E6=9C=B1=E4=B8=80=E8=88=9F?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dpgen/data/model1.cif | 50 ++++++++++++++++++++++++++++++++++++ dpgen/data/model2.cif | 50 ++++++++++++++++++++++++++++++++++++ dpgen/data/model3.cif | 51 ++++++++++++++++++++++++++++++++++++ dpgen/data/model4.cif | 60 +++++++++++++++++++++++++++++++++++++++++++ dpgen/data/origin.cif | 51 ++++++++++++++++++++++++++++++++++++ 5 files changed, 262 insertions(+) create mode 100644 dpgen/data/model1.cif create mode 100644 dpgen/data/model2.cif create mode 100644 dpgen/data/model3.cif create mode 100644 dpgen/data/model4.cif create mode 100644 dpgen/data/origin.cif diff --git a/dpgen/data/model1.cif b/dpgen/data/model1.cif new file mode 100644 index 0000000..64c5b8d --- /dev/null +++ b/dpgen/data/model1.cif @@ -0,0 +1,50 @@ +#============================================================================== +# 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 -0.065(3) 1.0000 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 +#============================================================================== \ No newline at end of file diff --git a/dpgen/data/model2.cif b/dpgen/data/model2.cif new file mode 100644 index 0000000..51a2268 --- /dev/null +++ b/dpgen/data/model2.cif @@ -0,0 +1,50 @@ +#============================================================================== +# 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) 1.0000 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 +#============================================================================== \ No newline at end of file diff --git a/dpgen/data/model3.cif b/dpgen/data/model3.cif new file mode 100644 index 0000000..744964d --- /dev/null +++ b/dpgen/data/model3.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) 0.7500 1.10(3) + Y3 Y 2d 0.3333 0.6666 -0.065(3) 0.2500 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 +#============================================================================== \ No newline at end of file diff --git a/dpgen/data/model4.cif b/dpgen/data/model4.cif new file mode 100644 index 0000000..86d1a03 --- /dev/null +++ b/dpgen/data/model4.cif @@ -0,0 +1,60 @@ +#============================================================================== +# 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_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + + # --- Y位点 (基于Model 3, Occ: M1=1, M2=0.75, M3=0.25) --- + Y1_main Y 0.0000 0.0000 0.0000 0.9444 # 1a位 + Li_on_Y1 Li 0.0000 0.0000 0.0000 0.0556 + Y2_main Y 0.3333 0.6666 0.4880 0.7083 # 2d位 + Li_on_Y2 Li 0.3333 0.6666 0.4880 0.0417 + Y3_main Y 0.3333 0.6666 -0.0650 0.2361 # 2d位 + Li_on_Y3 Li 0.3333 0.6666 -0.0650 0.0139 + + # --- Li位点 (基于标准结构, Occ: 6g=1, 6h=0.5) --- + Li1_main Li 0.3397 0.3397 0.0000 0.9815 # 6g位 + Y_on_Li1 Y 0.3397 0.3397 0.0000 0.0185 + Li2_main Li 0.3397 0.3397 0.5000 0.4907 # 6h位 + Y_on_Li2 Y 0.3397 0.3397 0.5000 0.0093 + + # --- Cl位点 (保持不变) --- + Cl1 Cl 0.1131 -0.1131 0.7717 1.0000 + Cl2 Cl 0.2182 -0.2182 0.2606 1.0000 + Cl3 Cl 0.4436 -0.4436 0.7604 1.0000 + +#============================================================================== +# END OF DATA +#============================================================================== \ No newline at end of file diff --git a/dpgen/data/origin.cif b/dpgen/data/origin.cif new file mode 100644 index 0000000..e24e0ad --- /dev/null +++ b/dpgen/data/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 +#============================================================================== \ No newline at end of file