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H3PdSr_221
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaH3PdSr
Crystal Systemcubic
Input SG221
Solved SG155
R20.9983
Chi20.0156
Rwp/Wr4.136
Statusaccepted
Valid Structures10
Candidates495
Total Time3h 21m 07.8s
Search Details
Phase 1 SGs107
Phase 2 Pairs254
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
235 2 167 1111.8 0.0182 156 15 10.491 8.412 18.142 236 1 148 1111.8 0.0182 170 15 10.952 8.412 18.142 237 2 147 213.6 0.1654 152 19 12.278 4.751 10.926 238 2 166 1111.8 0.0182 224 15 12.572 8.412 18.142 239 2 194 519.3 0.0650 164 26 15.903 5.698 18.468 240 2 167 1033.8 0.1010 114 15 17.181 12.000 8.291 241 2 166 864.8 0.0403 392 12 18.179 5.639 31.408 242 2 166 924.6 0.1634 112 13 18.260 16.334 4.001 243 1 148 1033.8 0.1010 150 15 19.708 12.000 8.291 244 2 166 952.9 0.0486 336 13 19.773 6.422 26.678 245 2 166 1033.8 0.1010 174 15 21.226 12.000 8.291 246 2 194 874.5 0.0631 190 26 21.958 17.784 3.193 247 1 146 770.3 0.1328 240 13 22.460 6.484 21.159 248 1 160 770.3 0.1328 276 13 24.086 6.484 21.159 249 2 167 1066.8 0.1656 138 16 24.124 9.224 14.479 250 1 160 798.4 0.2712 144 15 25.188 9.655 9.890 251 1 148 1066.8 0.1656 160 16 25.976 9.224 14.479 252 1 146 798.4 0.2712 180 15 28.162 9.655 9.890 253 2 166 1066.8 0.1656 202 16 29.187 9.224 14.479 254 2 179 1091.6 0.0913 600 25 49.587 19.379 3.356 [Pair 1/254] vol=57.0 ų, spg=221, dims= 3.849: 2 WP choices. WP #1: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['3d'], ['1b'], ['1a']] ID 1-1: * 5 1 221 Pm-3m 5.74 3d 1b 1a , vol=57.0 ų 0.975, -2.740, 0.154, 0.000 4.233, 0.998, 0.016, -0.2, 9.0s [best-energy-ok] Metrics: Wr=4.2325, R2=0.9982, Chi2=0.0163, score=-0.1990, accepted=True, E=-2.7403, dE=0.0000 Final refinement results: Wr=4.2325, R2=0.9982, Chi2=0.0163 Best structure saved to 0510/cifs/Match_H3PdSr_221.cif Accepted solution: spg=221, Wr=4.2325, R2=0.9982, Chi2=0.0163, score=-0.1990, E=-2.7403, dE=0.0000, Good fit found for spg=221, but skipping early stop because only 1 structures have been explored WP #2: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['3d'], ['1a'], ['1b']] ID 2-1: * 5 1 221 Pm-3m 5.74 3d 1a 1b , vol=57.0 ų 0.976, -3.927, 0.005, 0.000 4.136, 0.998, 0.016, -0.2, 1.8s [best-energy-ok] Metrics: Wr=4.1360, R2=0.9983, Chi2=0.0156, score=-0.1601, accepted=True, E=-3.9268, dE=0.0000 Final refinement results: Wr=4.1360, R2=0.9983, Chi2=0.0156 Best structure saved to 0510/cifs/Match_H3PdSr_221.cif Accepted solution: spg=221, Wr=4.1360, R2=0.9983, Chi2=0.0156, score=-0.1601, E=-3.9268, dE=0.0000, Good fit found for spg=221, but skipping early stop because only 2 structures have been explored [Pair 2/254] vol=171.1 ų, spg=166, dims= 5.443 6.670: 2 WP choices. WP #1: spg=166, count=3, dof=0, n_wps=3, wyckoff=[['9d'], ['3a'], ['3b']] ID 3-1: * 15 2 166 R-3m 5.74 9d 3a 3b , vol=171.1 ų 0.975, -3.927, 0.005, 0.000 11.330, 0.987, 0.117, -3.1, 1.9s [best-energy-ok] Metrics: Wr=11.3297, R2=0.9869, Chi2=0.1169, score=-3.0748, accepted=True, E=-3.9269, dE=0.0000 Final refinement results: Wr=11.3297, R2=0.9869, Chi2=0.1169 Best structure saved to 0510/cifs/Match_H3PdSr_166.cif Accepted solution: spg=166, Wr=11.3297, R2=0.9869, Chi2=0.1169, score=-3.0748, E=-3.9269, dE=0.0000, Good fit found for spg=166, but skipping early stop because only 3 structures have been explored WP #2: spg=166, count=3, dof=0, n_wps=3, wyckoff=[['9d'], ['3b'], ['3a']] ID 4-1: * 15 2 166 R-3m 5.74 9d 3b 3a , vol=171.1 ų 0.975, -2.741, 0.154, 0.000 4.296, 0.998, 0.017, -0.2, 2.0s Accepted solution: spg=166, Wr=11.3297, R2=0.9869, Chi2=0.1169, score=-3.0748, E=-3.9269, dE=0.0000, Good fit found for spg=166, but skipping early stop because only 4 structures have been explored [Pair 3/254] vol=153.0 ų, spg=166, dims= 7.697 2.982: 2 WP choices. WP #1: spg=166, count=3, dof=0, n_wps=3, wyckoff=[['9d'], ['3a'], ['3b']] WP #2: spg=166, count=3, dof=0, n_wps=3, wyckoff=[['9d'], ['3b'], ['3a']] [Pair 4/254] vol=32.9 ų, spg=187, dims= 3.142 3.850: 2 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['2g', '1f'], ['1e'], ['1d']] WP #2: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['2g', '1f'], ['1d'], ['1e']] [Pair 5/254] vol=93.1 ų, spg=119, dims= 5.445 3.142: 2 WP choices. WP #1: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['4e', '2c'], ['2a'], ['2d']] WP #2: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['4e', '2c'], ['2d'], ['2a']] [Pair 6/254] vol=93.1 ų, spg=107, dims= 5.445 3.142: 1 WP choices. WP #1: spg=107, count=35, dof=4, n_wps=4, wyckoff=[['4b', '2a'], ['2a'], ['2a']] [Pair 7/254] vol=32.9 ų, spg=156, dims= 3.142 3.850: 1 WP choices. WP #1: spg=156, count=1, dof=5, n_wps=5, wyckoff=[['1c', '1b', '1a'], ['1a'], ['1c']] [Pair 8/254] vol=32.9 ų, spg=143, dims= 3.142 3.850: 1 WP choices. WP #1: spg=143, count=1, dof=5, n_wps=3, wyckoff=[['3d'], ['1b'], ['1a']] [Pair 9/254] vol=171.1 ų, spg=155, dims= 5.443 6.670: 2 WP choices. WP #1: spg=155, count=2, dof=1, n_wps=3, wyckoff=[['9e'], ['3b'], ['3a']] ID 5-1: * 15 3 155 R32 5.74 9e 3b 3a , vol=171.1 ų 0.975, -3.642, 0.115, 0.083 4.177, 0.998, 0.016, -0.2, 2.6s ID 6-3: * 15 3 155 R32 5.74 9e 3b 3a , vol=171.1 ų 0.975, -3.642, 0.115, 0.095 4.169, 0.998, 0.016, -0.2, 2.5s ID 7-4: * 15 3 155 R32 5.74 9e 3b 3a , vol=171.1 ų 0.975, -3.642, 0.115, 0.095 4.173, 0.998, 0.016, -0.2, 2.2s ID 8-5: * 15 3 155 R32 5.74 9e 3b 3a , vol=171.1 ų 0.975, -3.642, 0.115, 0.083 4.168, 0.998, 0.016, -0.2, 2.4s WP #2: spg=155, count=2, dof=1, n_wps=3, wyckoff=[['9e'], ['3a'], ['3b']] ID 9-1: * 15 3 155 R32 5.74 9e 3a 3b , vol=171.1 ų 0.975, -3.916, 0.005, 0.255 4.364, 0.998, 0.017, -0.3, 2.7s [best-energy-ok] ID 10-5: * 15 3 155 R32 5.74 9e 3a 3b , vol=171.1 ų 0.975, -3.916, 0.005, 0.255 4.350, 0.998, 0.017, -0.2, 2.2s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=4.3502, R2=0.9981, Chi2=0.0172, score=-0.2464, accepted=True, E=-3.9161, dE=0.0108 Early stop: excellent solution found. Final refinement results: Wr=4.3502, R2=0.9981, Chi2=0.0172 Best structure saved to 0510/cifs/Match_H3PdSr_155.cif Accepted solution: spg=155, Wr=4.3502, R2=0.9981, Chi2=0.0172, score=-0.2464, E=-3.9161, dE=0.0108, Good fit found early: spg=155, R2=0.9981, Chi2=0.0172, dE_global=0.0108. Stopping search after pair 9/254 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 29.5s 2) Structure inference: 3h 17m 38.3s Total: 3h 21m 07.8s Best solution: spg=221, Wr=4.1360, R2=0.9983, Chi2=0.0156, score=-0.1601, E=-3.9268, dE=0.0000, Return best result in spg=221. Best inferred-SG score observed: -0.1601