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AgHgPm2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgHgPm2
Crystal Systemcubic
Input SG225
Solved SG225
R20.989
Chi20.0914
Rwp/Wr10.4411
Statusaccepted
Valid Structures10
Candidates1520
Total Time11m 59.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs506
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
479 5 59 229.2 0.1470 61 17 5.106 13.118 4.625 3.777 480 1 31 229.2 0.1470 64 17 5.230 4.625 13.118 3.777 481 1 31 229.2 0.1470 64 17 5.230 4.625 3.777 13.118 482 2 127 466.8 0.0558 40 30 5.258 5.973 13.086 483 1 160 995.1 0.0502 58 10 5.276 17.371 3.808 484 1 31 229.2 0.1470 68 17 5.391 3.777 13.118 4.625 485 1 31 229.2 0.1470 68 17 5.391 3.777 4.625 13.118 486 5 59 229.2 0.1470 70 17 5.470 4.625 13.118 3.777 487 2 164 469.0 0.0152 128 29 5.513 7.885 8.710 488 5 59 229.2 0.1470 79 17 5.811 13.118 3.777 4.625 489 2 164 790.8 0.0046 216 30 5.843 9.765 9.577 490 5 59 229.2 0.1470 89 17 6.168 3.777 13.118 4.625 491 5 129 186.8 0.1201 169 15 6.672 3.777 13.092 492 7 123 186.8 0.1201 169 15 6.672 3.777 13.092 493 2 191 628.8 0.1112 30 28 6.736 5.770 21.809 494 2 194 587.0 0.0351 114 21 6.964 5.037 26.721 495 5 166 995.1 0.0502 112 10 7.332 17.371 3.808 496 2 182 587.0 0.0351 134 21 7.550 5.037 26.721 497 3 164 276.4 0.1566 100 22 8.326 5.554 10.346 498 1 146 995.1 0.0502 148 10 8.428 17.371 3.808 499 2 164 829.5 0.0307 192 17 9.211 20.147 2.360 500 5 59 229.2 0.1470 250 17 10.338 4.625 3.777 13.118 501 5 59 229.2 0.1470 251 17 10.358 3.777 4.625 13.118 502 2 185 587.0 0.0351 290 19 10.590 5.037 26.721 503 2 164 811.4 0.0339 176 25 10.914 18.160 2.841 504 2 164 587.0 0.0351 384 21 12.781 5.037 26.721 505 3 156 276.4 0.1566 360 22 15.798 5.554 10.346 506 2 164 805.0 0.0762 232 30 18.834 9.506 10.286 [Pair 1/506] vol=431.1 ų, spg=225, dims= 7.554: 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 9.22 4b 4a 8c , vol=431.1 ų 0.987, -3.530, 0.001, 0.000 10.441, 0.989, 0.091, -2.7, 12.6s [best-energy-ok] Metrics: Wr=10.4411, R2=0.9890, Chi2=0.0914, score=-2.7112, accepted=True, E=-3.5300, dE=0.0000 Final refinement results: Wr=10.4411, R2=0.9890, Chi2=0.0914 Best structure saved to 0510/cifs/Match_AgHgPm2_225.cif Accepted solution: spg=225, Wr=10.4411, R2=0.9890, Chi2=0.0914, score=-2.7112, E=-3.5300, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/506] vol=431.1 ų, spg=216, dims= 7.554: 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 9.22 4d 4b 4c 4a , vol=431.1 ų 0.987, -3.336, 0.026, 0.000 10.850, 0.988, 0.099, -2.9, 3.7s [Pair 3/506] vol=107.8 ų, spg=47, dims= 5.344 7.550 2.671: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 3-1: * 4 3 47 Pmmm 9.22 1g 1d 1f 1a , vol=107.8 ų 0.301, -2.688, 0.074, 0.000 [Pair 4/506] vol=107.8 ų, spg=47, dims= 7.550 5.344 2.671: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 4-1: * 4 3 47 Pmmm 9.22 1g 1d 1f 1a , vol=107.8 ų 0.301, -2.688, 0.074, 0.000 [Pair 5/506] vol=88.0 ų, spg=47, dims= 3.777 8.724 2.671: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] [Pair 6/506] vol=88.0 ų, spg=47, dims= 8.724 3.777 2.671: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] [Pair 7/506] vol=107.8 ų, spg=25, dims= 5.344 7.550 2.671: 2 WP choices. WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1c'], ['1b'], ['1d', '1a']] ID 5-1: * 4 7 25 Pmm2 9.22 1c 1b 1d 1a , vol=107.8 ų 0.472, -2.500, 0.072, 0.000 ID 6-2: * 4 7 25 Pmm2 9.22 1c 1b 1d 1a , vol=107.8 ų 0.336, -2.404, 0.072, 0.000 ID 7-3: * 4 7 25 Pmm2 9.22 1c 1b 1d 1a , vol=107.8 ų 0.316, -2.686, 0.077, 0.000 ID 8-4: * 4 7 25 Pmm2 9.22 1c 1b 1d 1a , vol=107.8 ų 0.440, -2.512, 0.073, 0.000 ID 9-5: * 4 7 25 Pmm2 9.22 1c 1b 1d 1a , vol=107.8 ų 0.556, -2.388, 0.073, 0.000 ID 10-6: * 4 7 25 Pmm2 9.22 1c 1b 1d 1a , vol=107.8 ų 0.316, -2.686, 0.077, 0.000 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 44.1s 2) Structure inference: 1m 14.9s Total: 11m 59.0s Best solution: spg=225, Wr=10.4411, R2=0.9890, Chi2=0.0914, score=-2.7112, E=-3.5300, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: -2.7112