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GaHgPm2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGaHgPm2
Crystal Systemcubic
Input SG225
Solved SG166
R20.9991
Chi20.0077
Rwp/Wr3.0588
Statusaccepted
Valid Structures10
Candidates385
Total Time6m 38.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs142
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
105 2 164 638.9 0.0003 384 14 1.399 5.322 26.048 106 12 123 153.7 0.0334 24 23 1.428 5.947 4.345 107 2 99 153.7 0.0334 28 23 1.542 5.947 4.345 108 7 64 850.2 0.0004 349 11 1.544 18.423 4.683 9.855 109 7 64 850.2 0.0004 374 11 1.598 18.423 9.855 4.683 110 2 164 820.8 0.0004 184 25 1.658 17.380 3.138 111 12 123 92.3 0.0835 78 7 1.662 2.661 13.040 112 7 64 850.2 0.0004 448 11 1.749 9.855 4.683 18.423 113 2 99 92.3 0.0835 91 7 1.795 2.661 13.040 114 7 64 850.2 0.0004 518 11 1.881 9.855 18.423 4.683 115 7 64 850.2 0.0004 528 11 1.899 4.683 9.855 18.423 116 7 64 850.2 0.0004 573 11 1.979 4.683 18.423 9.855 117 2 111 184.6 0.0835 32 15 2.129 3.763 13.040 118 2 123 400.0 0.0086 54 29 2.248 9.594 4.345 119 2 127 400.0 0.0086 72 29 2.596 9.594 4.345 120 2 164 857.7 0.0009 328 29 3.260 7.526 17.489 121 2 123 461.4 0.0387 30 29 3.281 5.949 13.035 122 2 100 184.6 0.0835 84 15 3.450 3.763 13.040 123 2 127 461.4 0.0387 40 29 3.788 5.949 13.035 124 2 123 369.2 0.0869 30 28 3.987 5.322 13.035 125 6 194 463.4 0.0230 80 30 4.429 7.854 8.675 126 2 127 369.2 0.0869 40 28 4.603 5.322 13.035 127 1 160 983.6 0.0574 58 10 4.721 17.304 3.793 128 5 129 184.6 0.0835 169 15 4.893 3.763 13.040 129 7 123 184.6 0.0835 169 15 4.893 3.763 13.040 130 1 167 1243.0 0.1391 25 12 5.397 15.967 5.630 131 2 164 463.4 0.0230 128 30 5.602 7.854 8.675 132 5 166 983.6 0.0574 112 10 6.561 17.304 3.793 133 1 146 983.6 0.0574 148 10 7.542 17.304 3.793 134 2 191 674.9 0.0779 78 29 8.462 13.394 4.344 135 2 164 791.5 0.0590 192 16 9.689 20.069 2.269 136 1 92 854.0 0.0617 144 20 9.860 17.915 2.661 137 2 164 674.9 0.0779 108 29 9.957 13.394 4.344 138 2 135 854.0 0.0617 238 16 11.405 17.915 2.661 139 2 113 854.0 0.0617 262 18 12.651 17.915 2.661 140 1 76 854.0 0.0617 288 22 14.594 17.915 2.661 141 2 164 795.7 0.1272 232 30 19.600 9.469 10.246 142 2 164 834.7 0.0465 536 29 20.066 5.497 31.894 [Pair 1/142] vol=425.9 ų, spg=225, dims= 7.524: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 1-1: * 16 1 225 Fm-3m 8.74 4b 4a 8c , vol=425.9 ų 0.986, -3.701, 0.002, 0.000 3.059, 0.999, 0.008, 0.3, 8.1s [best-energy-ok] Metrics: Wr=3.0588, R2=0.9991, Chi2=0.0077, score=0.2735, accepted=True, E=-3.7014, dE=0.0000 Final refinement results: Wr=3.0588, R2=0.9991, Chi2=0.0077 Best structure saved to 0510/cifs/Match_GaHgPm2_225.cif Accepted solution: spg=225, Wr=3.0588, R2=0.9991, Chi2=0.0077, score=0.2735, E=-3.7014, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/142] vol=425.9 ų, spg=216, dims= 7.524: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']] ID 2-1: * 16 1 216 F-43m 8.74 4d 4b 4c 4a , vol=425.9 ų 0.983, -3.468, 0.028, 0.000 8.836, 0.992, 0.064, -2.1, 2.1s [Pair 3/142] vol=426.2 ų, spg=69, dims= 7.527 7.524 7.527: 1 WP choices. WP #1: spg=69, count=1, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8f']] ID 3-1: * 16 3 69 Fmmm 8.73 4b 4a 8f , vol=426.2 ų 0.986, -3.701, 0.002, 0.000 12.273, 0.985, 0.124, -3.5, 2.3s [best-energy-ok] Metrics: Wr=12.2732, R2=0.9848, Chi2=0.1239, score=-3.4569, accepted=False, E=-3.7014, dE=0.0000 Final refinement results: Wr=12.2732, R2=0.9848, Chi2=0.1239 Best structure saved to 0510/cifs/Match_GaHgPm2_69.cif [Pair 4/142] vol=213.0 ų, spg=139, dims= 5.320 7.527: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']] ID 4-3: * 8 3 139 I4/mmm 8.74 2a 2b 4e , vol=213.0 ų 0.416, 2.111, 0.178, 0.088 ID 5-4: * 8 3 139 I4/mmm 8.74 2a 2b 4e , vol=213.0 ų 0.416, 2.111, 0.178, 0.088 ID 6-6: * 8 3 139 I4/mmm 8.74 2a 2b 4e , vol=213.0 ų 0.416, 2.111, 0.178, 0.130 ID 7-7: * 8 3 139 I4/mmm 8.74 2a 2b 4e , vol=213.0 ų 0.416, 2.111, 0.178, 0.130 WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']] ID 8-1: * 8 2 139 I4/mmm 8.74 2b 2a 4d , vol=213.0 ų 0.986, -3.701, 0.002, 0.000 3.060, 0.999, 0.008, 0.3, 2.2s [best-energy-ok] Metrics: Wr=3.0598, R2=0.9991, Chi2=0.0077, score=0.2731, accepted=True, E=-3.7014, dE=0.0000 Final refinement results: Wr=3.0598, R2=0.9991, Chi2=0.0077 Best structure saved to 0510/cifs/Match_GaHgPm2_139.cif Accepted solution: spg=139, Wr=3.0598, R2=0.9991, Chi2=0.0077, score=0.2731, E=-3.7014, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 8 structures have been explored [Pair 5/142] vol=285.8 ų, spg=166, dims= 7.523 5.831: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']] [Pair 6/142] vol=319.5 ų, spg=166, dims= 5.320 13.036: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']] ID 9-3: * 12 3 166 R-3m 8.74 3b 3a 6c , vol=319.5 ų 0.986, -3.698, 0.001, 0.220 3.154, 0.999, 0.008, 0.2, 3.1s [best-energy-ok] ID 10-4: * 12 3 166 R-3m 8.74 3b 3a 6c , vol=319.5 ų 0.986, -3.698, 0.001, 0.220 3.154, 0.999, 0.008, 0.2, 2.7s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.1541, R2=0.9990, Chi2=0.0082, score=0.2352, accepted=True, E=-3.6978, dE=0.0036 Early stop: excellent solution found. Final refinement results: Wr=3.1541, R2=0.9990, Chi2=0.0082 Best structure saved to 0510/cifs/Match_GaHgPm2_166.cif Accepted solution: spg=166, Wr=3.1541, R2=0.9990, Chi2=0.0082, score=0.2352, E=-3.6978, dE=0.0036, Good fit found early: spg=166, R2=0.9990, Chi2=0.0082, dE_global=0.0036. Stopping search after pair 6/142 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 22.2s 2) Structure inference: 1m 16.7s Total: 6m 38.9s Best solution: spg=225, Wr=3.0588, R2=0.9991, Chi2=0.0077, score=0.2735, E=-3.7014, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.2735