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HoIr2Pm_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHoIr2Pm
Crystal Systemcubic
Input SG225
Solved SG166
R20.9991
Chi20.0072
Rwp/Wr2.9715
Statusaccepted
Valid Structures10
Candidates760
Total Time6m 54.2s
Search Details
Phase 1 SGs107
Phase 2 Pairs284
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
272 1 166 1491.5 0.0423 88 16 10.899 12.859 10.415 273 7 186 193.3 0.0961 364 16 11.074 4.008 13.892 274 2 167 1486.9 0.0453 90 16 11.307 8.089 26.242 275 1 146 758.2 0.0947 108 15 11.525 10.822 7.475 276 5 166 758.2 0.0947 113 15 11.789 10.822 7.475 277 2 167 1491.5 0.0423 106 16 11.962 12.859 10.415 278 3 156 220.8 0.1200 216 24 12.084 6.059 6.943 279 2 164 372.9 0.0805 160 30 12.830 6.430 10.415 280 1 161 1491.5 0.0423 136 16 13.550 12.859 10.415 281 1 148 1491.5 0.0423 136 16 13.550 12.859 10.415 282 1 166 1486.9 0.0453 136 16 13.899 8.089 26.242 283 1 161 1486.9 0.0453 168 16 15.448 8.089 26.242 284 1 148 1486.9 0.0453 168 16 15.448 8.089 26.242 [Pair 1/284] vol=126.5 ų, spg=139, dims= 6.941 2.625: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']] [Pair 2/284] vol=112.2 ų, spg=164, dims= 6.941 2.690: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] [Pair 3/284] vol=112.2 ų, spg=191, dims= 6.941 2.690: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['2e'], ['1a']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2d'], ['1b']] [Pair 4/284] vol=334.5 ų, spg=225, dims= 6.942: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']] ID 1-1: * 16 1 225 Fm-3m 13.79 4b 8c 4a , vol=334.5 ų 0.987, -7.453, 0.001, 0.000 2.972, 0.999, 0.007, 0.3, 9.1s [best-energy-ok] Metrics: Wr=2.9715, R2=0.9991, Chi2=0.0072, score=0.3086, accepted=True, E=-7.4525, dE=0.0000 Final refinement results: Wr=2.9715, R2=0.9991, Chi2=0.0072 Best structure saved to 0510/cifs/Match_HoIr2Pm_225.cif Accepted solution: spg=225, Wr=2.9715, R2=0.9991, Chi2=0.0072, score=0.3086, E=-7.4525, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 5/284] vol=334.5 ų, spg=216, dims= 6.942: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']] ID 2-1: * 16 1 216 F-43m 13.79 4d 4c 4a 4b , vol=334.5 ų 0.987, -7.073, 0.032, 0.000 4.426, 0.998, 0.016, -0.3, 1.9s [Pair 6/284] vol=142.7 ų, spg=139, dims= 6.943 2.960: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']] [Pair 7/284] vol=136.6 ų, spg=191, dims= 5.668 4.910: 2 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['1b', '1a'], ['4h'], ['2c']] WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['4h'], ['1b', '1a']] [Pair 8/284] vol=48.3 ų, spg=164, dims= 2.834 6.943: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] [Pair 9/284] vol=48.3 ų, spg=191, dims= 2.834 6.943: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['2e'], ['1a']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2d'], ['1b']] [Pair 10/284] vol=126.5 ų, spg=119, dims= 6.941 2.625: 3 WP choices. WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2d']] WP #2: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2d'], ['4e'], ['2a']] WP #3: spg=119, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2c', '2b'], ['2d']] [Pair 11/284] vol=72.4 ų, spg=164, dims= 4.909 3.471: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] ID 3-1: * 4 3 164 P-3m1 15.92 1b 2d 1a , vol=72.4 ų 0.904, -4.576, 0.041, 0.084 35.759, 0.871, 1.041, -13.2, 3.2s ID 4-2: * 4 3 164 P-3m1 15.92 1b 2d 1a , vol=72.4 ų 0.912, -4.593, 0.003, 0.000 32.834, 0.891, 0.878, -12.0, 27.2s ID 5-3: * 4 3 164 P-3m1 15.92 1b 2d 1a , vol=72.4 ų 0.904, -4.576, 0.041, 0.084 35.759, 0.871, 1.041, -13.2, 3.9s [Pair 12/284] vol=72.4 ų, spg=191, dims= 4.909 3.471: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['2e'], ['1a']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] ID 6-1: * 4 2 191 P6/mmm 15.92 1b 2d 1a , vol=72.4 ų 0.904, -4.576, 0.041, 0.000 34.912, 0.877, 0.992, -12.8, 2.7s WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2d'], ['1b']] ID 7-1: * 4 2 191 P6/mmm 15.92 1a 2d 1b , vol=72.4 ų 0.912, -4.593, 0.003, 0.000 32.834, 0.891, 0.878, -12.0, 27.3s [Pair 13/284] vol=125.5 ų, spg=191, dims= 4.908 6.015: 2 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['1b', '1a'], ['4h'], ['2c']] WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['4h'], ['1b', '1a']] [Pair 14/284] vol=251.0 ų, spg=166, dims= 4.908 12.030: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['6c'], ['3a']] ID 8-3: * 12 3 166 R-3m 13.78 3b 6c 3a , vol=251.0 ų 0.986, -7.453, 0.001, 0.000 12.230, 0.985, 0.122, -3.4, 2.7s [best-energy-ok] ID 9-4: * 12 3 166 R-3m 13.78 3b 6c 3a , vol=251.0 ų 0.986, -7.453, 0.001, 0.000 12.230, 0.985, 0.122, -3.4, 2.5s ID 10-5: * 12 3 166 R-3m 13.78 3b 6c 3a , vol=251.0 ų 0.986, -7.445, 0.002, 0.322 7.388, 0.994, 0.044, -1.5, 2.4s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=7.3879, R2=0.9945, Chi2=0.0444, score=-1.4723, accepted=True, E=-7.4447, dE=0.0079 Early stop: excellent solution found. Final refinement results: Wr=7.3879, R2=0.9945, Chi2=0.0444 Best structure saved to 0510/cifs/Match_HoIr2Pm_166.cif Accepted solution: spg=166, Wr=7.3879, R2=0.9945, Chi2=0.0444, score=-1.4723, E=-7.4447, dE=0.0079, Good fit found early: spg=166, R2=0.9945, Chi2=0.0444, dE_global=0.0079. Stopping search after pair 14/284 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 21.6s 2) Structure inference: 2m 32.6s Total: 6m 54.2s Best solution: spg=225, Wr=2.9715, R2=0.9991, Chi2=0.0072, score=0.3086, E=-7.4525, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.3086