[IN]

[KrisYoo]

data_Pr0.75Sn0.25-_04-002-9491

Copyright 2022 International Centre for Diffraction Data. All rights reserved.

_audit_creation_date 2022-07-25 _audit_creation_method 'Generated by PDF-4+ 2021 4.21.0.2'

_chemical_name_systematic 'Praseodymium Tin' _chemical_formula_moiety 'Pr0.75 Sn0.25' _chemical_formula_sum 'Pr0.75 Sn0.25' _chemical_formula_weight 135.36

_cell_length_a 4.974 _cell_length_b 4.974 _cell_length_c 4.974 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_volume 123.06 _symmetry_cell_setting cubic _symmetry_space_group_name_H-M Fm-3m _symmetry_Int_Tables_number 225

loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z 3 z,x,y 4 -z,-x,-y 5 y,z,x 6 -y,-z,-x 7 x,z,y 8 -x,-z,-y 9 y,x,z 10 -y,-x,-z 11 z,y,x 12 -z,-y,-x 13 x,-y,-z 14 -x,y,z 15 z,-x,-y 16 -z,x,y 17 y,-z,-x 18 -y,z,x 19 x,-z,-y 20 -x,z,y 21 y,-x,-z 22 -y,x,z 23 z,-y,-x 24 -z,y,x 25 -x,y,-z 26 x,-y,z 27 -z,x,-y 28 z,-x,y 29 -y,z,-x 30 y,-z,x 31 -x,z,-y 32 x,-z,y 33 -y,x,-z 34 y,-x,z 35 -z,y,-x 36 z,-y,x 37 -x,-y,z 38 x,y,-z 39 -z,-x,y 40 z,x,-y 41 -y,-z,x 42 y,z,-x 43 -x,-z,y 44 x,z,-y 45 -y,-x,z 46 y,x,-z 47 -z,-y,x 48 z,y,-x 49 x,y+1/2,z+1/2 50 -x,-y+1/2,-z+1/2 51 z,x+1/2,y+1/2 52 -z,-x+1/2,-y+1/2 53 y,z+1/2,x+1/2 54 -y,-z+1/2,-x+1/2 55 x,z+1/2,y+1/2 56 -x,-z+1/2,-y+1/2 57 y,x+1/2,z+1/2 58 -y,-x+1/2,-z+1/2 59 z,y+1/2,x+1/2 60 -z,-y+1/2,-x+1/2 61 x,-y+1/2,-z+1/2 62 -x,y+1/2,z+1/2 63 z,-x+1/2,-y+1/2 64 -z,x+1/2,y+1/2 65 y,-z+1/2,-x+1/2 66 -y,z+1/2,x+1/2 67 x,-z+1/2,-y+1/2 68 -x,z+1/2,y+1/2 69 y,-x+1/2,-z+1/2 70 -y,x+1/2,z+1/2 71 z,-y+1/2,-x+1/2 72 -z,y+1/2,x+1/2 73 -x,y+1/2,-z+1/2 74 x,-y+1/2,z+1/2 75 -z,x+1/2,-y+1/2 76 z,-x+1/2,y+1/2 77 -y,z+1/2,-x+1/2 78 y,-z+1/2,x+1/2 79 -x,z+1/2,-y+1/2 80 x,-z+1/2,y+1/2 81 -y,x+1/2,-z+1/2 82 y,-x+1/2,z+1/2 83 -z,y+1/2,-x+1/2 84 z,-y+1/2,x+1/2 85 -x,-y+1/2,z+1/2 86 x,y+1/2,-z+1/2 87 -z,-x+1/2,y+1/2 88 z,x+1/2,-y+1/2 89 -y,-z+1/2,x+1/2 90 y,z+1/2,-x+1/2 91 -x,-z+1/2,y+1/2 92 x,z+1/2,-y+1/2 93 -y,-x+1/2,z+1/2 94 y,x+1/2,-z+1/2 95 -z,-y+1/2,x+1/2 96 z,y+1/2,-x+1/2 97 x+1/2,y,z+1/2 98 -x+1/2,-y,-z+1/2 99 z+1/2,x,y+1/2 100 -z+1/2,-x,-y+1/2 101 y+1/2,z,x+1/2 102 -y+1/2,-z,-x+1/2 103 x+1/2,z,y+1/2 104 -x+1/2,-z,-y+1/2 105 y+1/2,x,z+1/2 106 -y+1/2,-x,-z+1/2 107 z+1/2,y,x+1/2 108 -z+1/2,-y,-x+1/2 109 x+1/2,-y,-z+1/2 110 -x+1/2,y,z+1/2 111 z+1/2,-x,-y+1/2 112 -z+1/2,x,y+1/2 113 y+1/2,-z,-x+1/2 114 -y+1/2,z,x+1/2 115 x+1/2,-z,-y+1/2 116 -x+1/2,z,y+1/2 117 y+1/2,-x,-z+1/2 118 -y+1/2,x,z+1/2 119 z+1/2,-y,-x+1/2 120 -z+1/2,y,x+1/2 121 -x+1/2,y,-z+1/2 122 x+1/2,-y,z+1/2 123 -z+1/2,x,-y+1/2 124 z+1/2,-x,y+1/2 125 -y+1/2,z,-x+1/2 126 y+1/2,-z,x+1/2 127 -x+1/2,z,-y+1/2 128 x+1/2,-z,y+1/2 129 -y+1/2,x,-z+1/2 130 y+1/2,-x,z+1/2 131 -z+1/2,y,-x+1/2 132 z+1/2,-y,x+1/2 133 -x+1/2,-y,z+1/2 134 x+1/2,y,-z+1/2 135 -z+1/2,-x,y+1/2 136 z+1/2,x,-y+1/2 137 -y+1/2,-z,x+1/2 138 y+1/2,z,-x+1/2 139 -x+1/2,-z,y+1/2 140 x+1/2,z,-y+1/2 141 -y+1/2,-x,z+1/2 142 y+1/2,x,-z+1/2 143 -z+1/2,-y,x+1/2 144 z+1/2,y,-x+1/2 145 x+1/2,y+1/2,z 146 -x+1/2,-y+1/2,-z 147 z+1/2,x+1/2,y 148 -z+1/2,-x+1/2,-y 149 y+1/2,z+1/2,x 150 -y+1/2,-z+1/2,-x 151 x+1/2,z+1/2,y 152 -x+1/2,-z+1/2,-y 153 y+1/2,x+1/2,z 154 -y+1/2,-x+1/2,-z 155 z+1/2,y+1/2,x 156 -z+1/2,-y+1/2,-x 157 x+1/2,-y+1/2,-z 158 -x+1/2,y+1/2,z 159 z+1/2,-x+1/2,-y 160 -z+1/2,x+1/2,y 161 y+1/2,-z+1/2,-x 162 -y+1/2,z+1/2,x 163 x+1/2,-z+1/2,-y 164 -x+1/2,z+1/2,y 165 y+1/2,-x+1/2,-z 166 -y+1/2,x+1/2,z 167 z+1/2,-y+1/2,-x 168 -z+1/2,y+1/2,x 169 -x+1/2,y+1/2,-z 170 x+1/2,-y+1/2,z 171 -z+1/2,x+1/2,-y 172 z+1/2,-x+1/2,y 173 -y+1/2,z+1/2,-x 174 y+1/2,-z+1/2,x 175 -x+1/2,z+1/2,-y 176 x+1/2,-z+1/2,y 177 -y+1/2,x+1/2,-z 178 y+1/2,-x+1/2,z 179 -z+1/2,y+1/2,-x 180 z+1/2,-y+1/2,x 181 -x+1/2,-y+1/2,z 182 x+1/2,y+1/2,-z 183 -z+1/2,-x+1/2,y 184 z+1/2,x+1/2,-y 185 -y+1/2,-z+1/2,x 186 y+1/2,z+1/2,-x 187 -x+1/2,-z+1/2,y 188 x+1/2,z+1/2,-y 189 -y+1/2,-x+1/2,z 190 y+1/2,x+1/2,-z 191 -z+1/2,-y+1/2,x 192 z+1/2,y+1/2,-x

loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_occupancy Sn1 Sn 0.0 0.0 0.0 . 4 a 0.25 Pr2 Pr 0.0 0.0 0.0 . 4 a 0.75

[github-actions[bot]]

Hello @KrisYoo! Please comment below on this issue while attaching a ZIP file with atomic structures (POSCAR/CIFs) to get started! You can put keywords describing it in the body of the comment.

As soon as you do it, your atomic structures will be processed through several tools, described below, and return a neat Markdown report.

• pySIPFENN framework, returning (1) array of descriptors (feature vectors) in Numpy .npy and CSV formats you can use for your ML modelling, alongside formation energy predictions.
• ALIGNN framework, returning (1) results from 7 ALIGNN models specified here and (2) compressed graph representation files.
• CHGNet model, returning (1) energy prediction for your input, (2) CHGNet-relaxed structures in the same format (POSCAR/CIF) as your input, and (3) energy prediction for the relaxed structures.