Back to search page
AsPd5Tl_123
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaAsPd5Tl
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9987
Chi20.0147
Rwp/Wr3.5969
Statusaccepted
Valid Structures10
Candidates565
Total Time17m 35.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs247
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
185 4 62 431.7 0.0098 476 14 2.273 11.563 4.082 9.145 186 4 62 431.7 0.0098 476 14 2.273 9.145 4.082 11.563 187 6 62 954.7 0.0019 1352 8 2.283 8.151 8.164 14.346 188 6 62 954.7 0.0019 1352 8 2.283 14.346 8.151 8.164 189 2 51 273.8 0.1873 120 8 2.295 14.346 2.338 8.164 190 2 51 209.9 0.0969 184 12 2.297 4.083 2.390 21.518 191 7 71 273.8 0.1873 132 8 2.407 2.338 8.164 14.346 192 7 71 273.8 0.1873 132 8 2.407 2.338 14.346 8.164 193 2 51 209.9 0.0971 176 14 2.415 2.390 4.083 21.518 194 1 31 273.8 0.1873 134 8 2.425 2.338 8.164 14.346 195 1 31 273.8 0.1873 134 8 2.425 2.338 14.346 8.164 196 2 17 273.8 0.1873 140 8 2.478 2.338 14.346 8.164 197 2 17 209.9 0.0968 188 14 2.493 2.390 21.518 4.083 198 1 65 438.4 0.0862 63 23 2.519 7.485 14.346 4.082 199 1 65 438.4 0.0862 63 23 2.519 14.346 7.485 4.082 200 2 59 209.9 0.0970 222 12 2.525 2.390 4.083 21.518 201 2 59 209.9 0.0970 222 12 2.525 4.083 2.390 21.518 202 2 17 209.9 0.0969 196 14 2.547 4.083 21.518 2.390 203 2 59 273.8 0.1873 160 8 2.650 2.338 8.164 14.346 204 2 59 273.8 0.1873 160 8 2.650 8.164 2.338 14.346 205 2 44 273.8 0.1873 160 8 2.650 2.338 8.164 14.346 206 2 44 273.8 0.1873 160 8 2.650 8.164 2.338 14.346 207 2 17 273.8 0.1873 164 8 2.682 8.164 14.346 2.338 208 1 20 438.4 0.0862 85 23 2.926 7.485 14.346 4.082 209 2 54 421.1 0.0707 250 9 2.932 4.125 3.548 28.774 210 1 29 421.1 0.0581 245 11 2.938 28.774 3.548 4.125 211 1 29 421.1 0.0746 245 9 2.965 4.125 3.548 28.774 212 1 29 478.9 0.0839 210 9 3.069 14.677 2.274 14.346 213 1 19 478.9 0.0839 210 9 3.069 2.274 14.677 14.346 214 1 33 478.9 0.0839 210 9 3.069 14.677 2.274 14.346 215 1 33 478.9 0.0839 210 9 3.069 14.346 14.677 2.274 216 4 57 421.1 0.0746 298 9 3.270 3.548 4.125 28.774 217 1 29 506.2 0.0415 231 22 3.788 24.272 7.173 2.907 218 4 57 478.9 0.0839 352 9 3.973 2.274 14.677 14.346 219 1 29 438.4 0.0862 175 23 4.198 14.346 7.485 4.082 220 1 19 438.4 0.0862 175 23 4.198 7.485 14.346 4.082 221 1 33 438.4 0.0862 175 23 4.198 14.346 7.485 4.082 222 1 33 438.4 0.0862 175 23 4.198 4.082 14.346 7.485 223 1 19 419.8 0.1533 175 15 4.222 14.346 8.164 3.584 224 1 33 419.8 0.1533 175 15 4.222 8.164 14.346 3.584 225 1 33 419.8 0.1533 175 15 4.222 3.584 14.346 8.164 226 4 57 421.1 0.0581 538 11 4.354 3.548 28.774 4.125 227 4 62 478.9 0.0839 424 9 4.360 14.677 14.346 2.274 228 1 29 526.5 0.1196 182 22 5.235 14.346 8.164 4.495 229 1 29 526.5 0.1196 182 22 5.235 8.164 14.346 4.495 230 1 19 526.5 0.1196 182 22 5.235 14.346 8.164 4.495 231 1 33 526.5 0.1196 182 22 5.235 14.346 8.164 4.495 232 1 33 526.5 0.1196 182 22 5.235 8.164 14.346 4.495 233 1 33 526.5 0.1196 182 22 5.235 4.495 14.346 8.164 234 1 33 526.5 0.1196 182 22 5.235 4.495 8.164 14.346 235 4 62 478.9 0.0839 652 9 5.407 14.346 2.274 14.677 236 4 57 506.2 0.0415 550 22 5.845 7.173 24.272 2.907 237 4 57 438.4 0.0862 402 23 6.363 7.485 14.346 4.082 238 4 62 419.8 0.1533 423 15 6.564 3.584 8.164 14.346 239 4 62 438.4 0.0862 442 23 6.672 4.082 7.485 14.346 240 4 62 526.5 0.1196 332 22 7.070 4.495 14.346 8.164 241 4 62 438.4 0.0862 499 23 7.089 14.346 4.082 7.485 242 4 62 419.8 0.1533 518 15 7.264 8.164 3.584 14.346 243 4 57 526.5 0.1196 424 22 7.990 8.164 14.346 4.495 244 4 62 526.5 0.1196 446 22 8.195 4.495 8.164 14.346 245 4 57 526.5 0.1196 460 22 8.322 14.346 8.164 4.495 246 4 62 526.5 0.1196 522 22 8.866 14.346 4.495 8.164 247 4 62 526.5 0.1196 522 22 8.866 8.164 4.495 14.346 [Pair 1/247] vol=119.4 ų, spg=123, dims= 4.080 7.169: 4 WP choices. WP #1: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1d'], ['4i', '1b'], ['1a']] ID 1-3: * 7 3 123 P4/mmm 11.29 1d 4i 1b 1a , vol=119.4 ų 0.927, -4.834, 0.039, 0.097 23.179, 0.945, 0.610, -8.0, 24.3s [best-energy-ok] ID 2-4: * 7 3 123 P4/mmm 11.29 1d 4i 1b 1a , vol=119.4 ų 0.927, -4.834, 0.039, 0.097 23.179, 0.945, 0.610, -8.0, 17.2s ID 3-6: * 7 3 123 P4/mmm 11.29 1d 4i 1b 1a , vol=119.4 ų 0.927, -4.834, 0.037, 0.074 32.323, 0.893, 1.187, -11.8, 17.8s ID 4-7: * 7 3 123 P4/mmm 11.29 1d 4i 1b 1a , vol=119.4 ų 0.927, -4.834, 0.037, 0.074 32.323, 0.893, 1.187, -11.8, 18.1s Metrics: Wr=23.1794, R2=0.9451, Chi2=0.6103, score=-7.9762, accepted=False, E=-4.8343, dE=0.0002 Final refinement results: Wr=23.1794, R2=0.9451, Chi2=0.6103 Best structure saved to 0510/cifs/Match_AsPd5Tl_123.cif WP #2: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1a'], ['4i', '1b'], ['1d']] ID 5-3: * 7 3 123 P4/mmm 11.29 1a 4i 1b 1d , vol=119.4 ų 0.989, -5.055, 0.002, 0.065 3.597, 0.999, 0.015, 0.1, 2.0s [best-energy-ok] ID 6-4: * 7 3 123 P4/mmm 11.29 1a 4i 1b 1d , vol=119.4 ų 0.989, -5.055, 0.002, 0.065 3.597, 0.999, 0.015, 0.1, 1.8s ID 7-6: * 7 3 123 P4/mmm 11.29 1a 4i 1b 1d , vol=119.4 ų 0.988, -5.055, 0.002, 0.094 3.597, 0.999, 0.015, 0.1, 1.8s [best-energy-ok] ID 8-7: * 7 3 123 P4/mmm 11.29 1a 4i 1b 1d , vol=119.4 ų 0.988, -5.055, 0.002, 0.094 3.597, 0.999, 0.015, 0.1, 2.0s Metrics: Wr=3.5969, R2=0.9987, Chi2=0.0147, score=0.0563, accepted=True, E=-5.0553, dE=0.0002 Final refinement results: Wr=3.5969, R2=0.9987, Chi2=0.0147 Best structure saved to 0510/cifs/Match_AsPd5Tl_123.cif Accepted solution: spg=123, Wr=3.5969, R2=0.9987, Chi2=0.0147, score=0.0563, E=-5.0553, dE=0.0002, Good fit found for spg=123, but skipping early stop because only 8 structures have been explored WP #3: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1a'], ['4i', '1d'], ['1b']] ID 9-3: * 7 3 123 P4/mmm 11.29 1a 4i 1d 1b , vol=119.4 ų 0.975, -4.950, 0.009, 0.086 12.734, 0.983, 0.184, -3.7, 2.2s ID 10-4: * 7 3 123 P4/mmm 11.29 1a 4i 1d 1b , vol=119.4 ų 0.975, -4.950, 0.009, 0.086 12.734, 0.983, 0.184, -3.7, 2.1s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=123, Wr=3.5969, R2=0.9987, Chi2=0.0147, score=0.0563, E=-5.0553, dE=0.0002, Good fit found early: spg=123, R2=0.9987, Chi2=0.0147, dE_global=0.0002. Stopping search after pair 1/247 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 15m 07.6s 2) Structure inference: 2m 27.5s Total: 17m 35.1s Best solution: spg=123, Wr=3.5969, R2=0.9987, Chi2=0.0147, score=0.0563, E=-5.0553, dE=0.0002, Return best result in spg=123. Best inferred-SG score observed: 0.0563