Back to search page
HgPd5Se_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
FormulaHgPd5Se
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9987
Chi20.0136
Rwp/Wr3.5765
Statusaccepted
Valid Structures10
Candidates611
Total Time15m 01.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs281
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
225 1 61 949.9 0.0157 238 24 3.594 4.123 14.346 16.060 226 1 61 949.9 0.0157 238 24 3.594 16.060 4.123 14.346 227 3 64 973.2 0.0164 336 16 3.628 14.346 12.643 5.366 228 3 64 973.2 0.0164 350 16 3.702 12.643 14.346 5.366 229 4 62 522.1 0.0316 675 9 3.752 11.604 2.466 18.249 230 1 61 949.9 0.0211 238 22 3.879 14.346 4.123 16.060 231 1 61 949.9 0.0211 238 22 3.879 4.123 16.060 14.346 232 1 61 949.9 0.0211 238 22 3.879 16.060 14.346 4.123 233 2 63 973.2 0.0164 276 23 3.906 14.346 12.643 5.366 234 2 63 973.2 0.0164 284 23 3.962 12.643 14.346 5.366 235 2 63 951.1 0.0743 224 9 4.105 14.346 4.052 16.363 236 2 63 951.1 0.0743 232 9 4.177 16.363 4.052 14.346 237 1 60 949.9 0.0211 238 26 4.203 14.346 4.123 16.060 238 1 60 951.1 0.0743 238 9 4.231 4.052 14.346 16.363 239 1 60 951.1 0.0743 238 9 4.231 4.052 16.363 14.346 240 1 60 951.1 0.0743 238 9 4.231 14.346 16.363 4.052 241 1 60 951.1 0.0743 238 9 4.231 16.363 4.052 14.346 242 2 63 951.1 0.0743 264 9 4.456 4.052 14.346 16.363 243 2 63 951.1 0.0743 280 9 4.589 4.052 16.363 14.346 244 2 63 951.1 0.0743 312 9 4.844 16.363 14.346 4.052 245 2 58 973.2 0.0164 430 23 4.875 12.643 5.366 14.346 246 2 58 973.2 0.0164 430 23 4.875 5.366 12.643 14.346 247 2 63 951.1 0.0743 320 9 4.906 14.346 16.363 4.052 248 2 36 973.2 0.0164 446 23 4.965 14.346 12.643 5.366 249 2 36 973.2 0.0164 462 23 5.053 12.643 14.346 5.366 250 2 58 973.2 0.0164 466 23 5.075 14.346 5.366 12.643 251 2 58 973.2 0.0164 466 23 5.075 5.366 14.346 12.643 252 3 64 951.1 0.0743 364 9 5.233 16.363 4.052 14.346 253 3 64 951.1 0.0743 364 9 5.233 16.363 14.346 4.052 254 3 64 951.1 0.0743 378 9 5.332 14.346 4.052 16.363 255 3 64 951.1 0.0743 378 9 5.332 14.346 16.363 4.052 256 2 58 973.2 0.0164 592 23 5.720 12.643 14.346 5.366 257 2 58 973.2 0.0164 592 23 5.720 14.346 12.643 5.366 258 3 64 951.1 0.0743 448 9 5.805 4.052 14.346 16.363 259 3 64 951.1 0.0743 448 9 5.805 4.052 16.363 14.346 260 2 58 951.1 0.0743 460 9 5.882 4.052 14.346 16.363 261 2 58 951.1 0.0743 460 9 5.882 14.346 4.052 16.363 262 2 36 951.1 0.0743 484 9 6.034 16.363 4.052 14.346 263 2 36 951.1 0.0743 484 9 6.034 16.363 14.346 4.052 264 2 58 951.1 0.0743 496 9 6.108 4.052 16.363 14.346 265 2 58 951.1 0.0743 496 9 6.108 16.363 4.052 14.346 266 2 36 951.1 0.0743 500 9 6.133 14.346 4.052 16.363 267 2 36 951.1 0.0743 500 9 6.133 14.346 16.363 4.052 268 2 36 951.1 0.0743 580 9 6.605 4.052 14.346 16.363 269 2 36 951.1 0.0743 580 9 6.605 4.052 16.363 14.346 270 2 58 951.1 0.0743 676 9 7.131 14.346 16.363 4.052 271 2 58 951.1 0.0743 676 9 7.131 16.363 14.346 4.052 272 6 62 973.2 0.0164 1248 23 8.306 5.366 14.346 12.643 273 6 62 973.2 0.0164 1300 23 8.477 5.366 12.643 14.346 274 6 62 973.2 0.0164 1482 23 9.051 12.643 5.366 14.346 275 6 62 973.2 0.0164 1482 23 9.051 14.346 5.366 12.643 276 6 62 949.9 0.0136 1404 30 9.160 4.123 14.346 16.060 277 6 62 949.9 0.0152 1352 29 9.255 4.123 16.060 14.346 278 6 62 951.1 0.0743 1352 9 10.085 14.346 16.363 4.052 279 6 62 951.1 0.0743 1404 9 10.277 16.363 14.346 4.052 280 6 62 951.1 0.0743 1664 9 11.188 14.346 4.052 16.363 281 6 62 951.1 0.0743 1664 9 11.188 16.363 4.052 14.346 [Pair 1/281] vol=120.0 ų, spg=47, dims= 4.090 7.173 4.089: 2 WP choices. WP #1: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1a'], ['2s', '2r', '1f'], ['1c']] WP #2: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1c'], ['2s', '2r', '1f'], ['1a']] [Pair 2/281] vol=120.0 ų, spg=47, dims= 7.173 4.090 4.089: 2 WP choices. WP #1: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1a'], ['2s', '2r', '1f'], ['1c']] WP #2: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1c'], ['2s', '2r', '1f'], ['1a']] [Pair 3/281] vol=120.0 ų, spg=123, dims= 4.089 7.173: 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 11.23 1d 4i 1b 1a , vol=120.0 ų 0.986, -4.446, 0.004, 0.107 3.649, 0.999, 0.014, 0.0, 11.3s [best-energy-ok] ID 2-4: * 7 3 123 P4/mmm 11.23 1d 4i 1b 1a , vol=120.0 ų 0.986, -4.446, 0.004, 0.107 3.649, 0.999, 0.014, 0.0, 2.5s [best-energy-ok] ID 3-6: * 7 3 123 P4/mmm 11.23 1d 4i 1b 1a , vol=120.0 ų 0.988, -4.446, 0.002, 0.076 3.577, 0.999, 0.014, 0.1, 2.1s [best-energy-ok] ID 4-7: * 7 3 123 P4/mmm 11.23 1d 4i 1b 1a , vol=120.0 ų 0.988, -4.446, 0.002, 0.076 3.577, 0.999, 0.014, 0.1, 2.1s Metrics: Wr=3.5765, R2=0.9987, Chi2=0.0136, score=0.0647, accepted=True, E=-4.4463, dE=0.0000 Final refinement results: Wr=3.5765, R2=0.9987, Chi2=0.0136 Best structure saved to 0510/cifs/Match_HgPd5Se_123.cif Accepted solution: spg=123, Wr=3.5765, R2=0.9987, Chi2=0.0136, score=0.0647, E=-4.4463, dE=0.0000, Good fit found for spg=123, but skipping early stop because only 4 structures have been explored WP #2: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1a'], ['4i', '1b'], ['1d']] ID 5-3: * 7 3 123 P4/mmm 11.23 1a 4i 1b 1d , vol=120.0 ų 0.939, -4.250, 0.048, 0.051 15.855, 0.974, 0.268, -4.9, 7.9s ID 6-4: * 7 3 123 P4/mmm 11.23 1a 4i 1b 1d , vol=120.0 ų 0.939, -4.250, 0.048, 0.051 15.855, 0.974, 0.268, -4.9, 7.7s ID 7-6: * 7 3 123 P4/mmm 11.23 1a 4i 1b 1d , vol=120.0 ų 0.939, -4.250, 0.047, 0.064 16.946, 0.971, 0.306, -5.4, 8.3s ID 8-7: * 7 3 123 P4/mmm 11.23 1a 4i 1b 1d , vol=120.0 ų 0.939, -4.250, 0.047, 0.064 16.946, 0.971, 0.306, -5.4, 8.6s Accepted solution: spg=123, Wr=3.5765, R2=0.9987, Chi2=0.0136, score=0.0647, E=-4.4463, dE=0.0000, 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 9-1: * 7 3 123 P4/mmm 11.23 1a 4i 1d 1b , vol=120.0 ų 0.349, 3.994, 0.158, 0.008 ID 10-3: * 7 3 123 P4/mmm 11.23 1a 4i 1d 1b , vol=120.0 ų 0.934, -4.182, 0.051, 0.055 11.469, 0.987, 0.140, -3.1, 10.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=123, Wr=3.5765, R2=0.9987, Chi2=0.0136, score=0.0647, E=-4.4463, dE=0.0000, Good fit found early: spg=123, R2=0.9987, Chi2=0.0136, dE_global=0.0000. Stopping search after pair 3/281 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 54.2s 2) Structure inference: 2m 06.9s Total: 15m 01.1s Best solution: spg=123, Wr=3.5765, R2=0.9987, Chi2=0.0136, score=0.0647, E=-4.4463, dE=0.0000, Return best result in spg=123. Best inferred-SG score observed: 0.0647