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HgInPm2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHgInPm2
Crystal Systemcubic
Input SG225
Solved SG139
R20.9989
Chi20.0088
Rwp/Wr3.2636
Statusaccepted
Valid Structures10
Candidates1473
Total Time11m 45.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs470
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
436 1 59 698.2 0.0686 124 11 8.001 5.448 13.798 9.288 437 1 59 698.2 0.0686 124 11 8.001 9.288 5.448 13.798 438 5 59 276.9 0.0386 288 20 8.069 4.644 3.851 15.484 439 5 59 276.9 0.0386 289 20 8.083 3.851 4.644 15.484 440 2 164 837.7 0.0090 216 30 8.237 9.953 9.765 441 2 113 913.5 0.0104 276 19 8.276 18.313 2.724 442 4 25 373.3 0.0851 288 8 8.416 3.851 17.793 5.448 443 4 25 373.3 0.0649 252 12 8.492 7.702 8.897 5.448 444 2 194 620.9 0.0326 118 28 8.500 5.137 27.176 445 1 59 698.2 0.0686 140 11 8.501 5.448 9.288 13.798 446 3 164 293.1 0.1251 100 26 8.880 5.665 10.544 447 2 182 620.9 0.0326 138 28 9.192 5.137 27.176 448 3 82 859.8 0.0186 300 16 9.758 12.563 5.448 449 4 25 373.3 0.0649 340 12 9.864 5.448 8.897 7.702 450 2 194 620.8 0.0808 102 23 10.334 5.563 23.158 451 4 25 373.3 0.0649 380 12 10.429 5.448 7.702 8.897 452 5 59 242.7 0.1117 250 20 10.771 4.718 3.851 13.359 453 5 59 242.7 0.1117 251 20 10.793 3.851 4.718 13.359 454 2 164 620.8 0.0187 342 25 10.960 5.563 23.158 455 2 182 620.8 0.0808 122 23 11.302 5.563 23.158 456 2 164 856.2 0.0491 192 16 11.480 20.546 2.342 457 1 92 925.3 0.0600 160 16 11.805 19.894 2.338 458 2 135 925.3 0.0668 266 11 13.348 19.894 2.338 459 4 25 373.3 0.0851 768 8 13.743 3.851 5.448 17.793 460 2 164 880.3 0.0488 184 25 14.060 17.793 3.210 461 2 164 620.9 0.0326 398 28 15.610 5.137 27.176 462 2 113 925.3 0.0600 290 16 15.892 19.894 2.338 463 2 185 620.8 0.0808 260 22 16.151 5.563 23.158 464 1 76 925.3 0.0600 320 16 16.694 19.894 2.338 465 2 164 897.5 0.0158 552 29 16.828 5.624 32.764 466 3 156 293.1 0.1251 360 26 16.848 5.665 10.544 467 2 185 620.9 0.0734 300 24 17.411 5.137 27.176 468 1 123 792.2 0.1085 156 28 17.853 7.705 13.345 469 2 164 853.5 0.0738 232 30 20.029 9.692 10.491 470 2 164 666.6 0.1151 328 28 24.311 5.883 22.242 [Pair 1/470] vol=456.8 ų, spg=225, dims= 7.701: 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 8.80 4b 4a 8c , vol=456.8 ų 0.988, -3.600, 0.003, 0.000 3.264, 0.999, 0.009, 0.2, 8.6s [best-energy-ok] Metrics: Wr=3.2636, R2=0.9989, Chi2=0.0088, score=0.1912, accepted=True, E=-3.6004, dE=0.0000 Final refinement results: Wr=3.2636, R2=0.9989, Chi2=0.0088 Best structure saved to 0510/cifs/Match_HgInPm2_225.cif Accepted solution: spg=225, Wr=3.2636, R2=0.9989, Chi2=0.0088, score=0.1912, E=-3.6004, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/470] vol=456.8 ų, spg=216, dims= 7.701: 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 8.80 4d 4b 4c 4a , vol=456.8 ų 0.987, -3.415, 0.024, 0.000 3.685, 0.999, 0.011, 0.0, 2.4s [Pair 3/470] vol=228.6 ų, spg=139, dims= 5.446 7.708: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']] ID 3-3: * 8 3 139 I4/mmm 8.80 2a 2b 4e , vol=228.6 ų 0.411, 2.079, 0.222, 0.064 ID 4-4: * 8 3 139 I4/mmm 8.80 2a 2b 4e , vol=228.6 ų 0.411, 2.079, 0.222, 0.064 WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']] ID 5-1: * 8 2 139 I4/mmm 8.80 2b 2a 4d , vol=228.6 ų 0.987, -3.600, 0.003, 0.000 12.660, 0.984, 0.132, -3.6, 2.6s [best-energy-ok] Metrics: Wr=12.6600, R2=0.9838, Chi2=0.1318, score=-3.6146, accepted=False, E=-3.6003, dE=0.0001 Final refinement results: Wr=12.6600, R2=0.9838, Chi2=0.1318 Best structure saved to 0510/cifs/Match_HgInPm2_139.cif [Pair 4/470] vol=114.3 ų, spg=47, dims= 7.704 5.448 2.722: 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 6-1: * 4 3 47 Pmmm 8.80 1g 1d 1f 1a , vol=114.3 ų 0.299, -2.779, 0.074, 0.000 [Pair 5/470] vol=114.3 ų, spg=47, dims= 5.448 7.704 2.722: 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 7-1: * 4 3 47 Pmmm 8.80 1g 1d 1f 1a , vol=114.3 ų 0.299, -2.779, 0.074, 0.000 [Pair 6/470] vol=306.5 ų, spg=166, dims= 7.701 5.968: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']] [Pair 7/470] vol=114.3 ų, spg=25, dims= 7.704 5.448 2.722: 2 WP choices. WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1c'], ['1b'], ['1d', '1a']] ID 8-1: * 4 7 25 Pmm2 8.80 1c 1b 1d 1a , vol=114.3 ų 0.402, -2.586, 0.076, 0.000 ID 9-2: * 4 7 25 Pmm2 8.80 1c 1b 1d 1a , vol=114.3 ų 0.314, -2.771, 0.078, 0.000 ID 10-3: * 4 7 25 Pmm2 8.80 1c 1b 1d 1a , vol=114.3 ų 0.347, -2.426, 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 26.6s 2) Structure inference: 1m 19.1s Total: 11m 45.7s Best solution: spg=225, Wr=3.2636, R2=0.9989, Chi2=0.0088, score=0.1912, E=-3.6004, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.1912