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CH2_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCH2
Crystal Systemorthorhombic
Input SG62
Solved SG193
R20.971
Chi20.2051
Rwp/Wr15.9134
Statusaccepted
Valid Structures10
Candidates1509
Total Time6m 07.4s
Search Details
Phase 1 SGs71
Phase 2 Pairs819
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
758 4 164 240.3 0.0000 350 3 0.000 5.075 10.770 759 7 156 206.0 0.0000 360 1 0.000 8.139 3.590 760 5 156 273.1 0.0000 360 3 0.000 8.804 4.070 761 5 156 294.0 0.0000 360 2 0.000 8.291 4.939 762 3 164 279.0 0.0000 364 4 0.000 4.939 13.205 763 10 166 277.8 0.0000 366 1 0.000 5.126 12.209 764 1 186 427.6 0.0000 378 4 0.000 4.785 21.564 765 10 166 279.0 0.0000 388 1 0.000 4.939 13.205 766 1 186 437.4 0.0000 396 4 0.000 4.699 22.872 767 4 160 240.3 0.0000 405 0 0.000 5.075 10.770 768 7 164 150.4 0.0000 416 1 0.000 4.619 8.139 769 9 164 137.3 0.0000 420 1 0.000 4.699 7.180 770 9 164 145.8 0.0000 420 2 0.000 4.699 7.624 771 3 164 291.6 0.0000 420 4 0.000 4.699 15.248 772 4 160 478.7 0.0000 432 1 0.000 8.139 8.344 773 5 166 558.0 0.0000 440 2 0.000 4.939 26.411 774 9 164 121.1 0.0000 480 1 0.000 4.145 8.139 775 7 156 239.3 0.0000 480 2 0.000 8.139 4.172 776 3 186 279.0 0.0000 480 4 0.000 4.939 13.205 777 5 166 575.6 0.0000 488 2 0.000 4.744 29.528 778 8 156 181.7 0.0000 528 1 0.000 7.180 4.070 779 4 160 480.6 0.0000 531 1 0.000 7.180 10.764 780 3 186 291.6 0.0000 552 4 0.000 4.699 15.248 781 7 156 240.3 0.0000 600 2 0.000 7.180 5.382 782 7 164 181.7 0.0000 624 2 0.000 4.145 12.209 783 4 160 545.1 0.0000 633 2 0.000 7.180 12.209 784 5 160 277.8 0.0000 699 1 0.000 5.126 12.209 785 5 160 279.0 0.0000 753 1 0.000 4.939 13.205 786 7 156 202.3 0.0000 840 2 0.000 5.704 7.180 787 8 156 150.4 0.0000 1056 1 0.000 4.619 8.139 788 5 156 277.8 0.0000 1080 4 0.000 5.126 12.209 789 2 160 706.5 0.0000 1122 1 0.000 4.832 34.938 790 5 156 279.0 0.0000 1170 4 0.000 4.939 13.205 791 12 156 137.3 0.0000 1176 1 0.000 4.699 7.180 792 12 156 145.8 0.0000 1176 2 0.000 4.699 7.624 793 7 156 206.0 0.0000 1200 3 0.000 4.699 10.770 794 7 156 240.3 0.0000 1200 3 0.000 5.075 10.770 795 4 160 558.0 0.0000 1338 2 0.000 4.939 26.411 796 12 156 121.1 0.0000 1344 1 0.000 4.145 8.139 797 5 156 291.6 0.0000 1350 4 0.000 4.699 15.248 798 4 160 575.6 0.0000 1491 2 0.000 4.744 29.528 799 8 156 181.7 0.0000 1584 2 0.000 4.145 12.209 800 1 194 480.6 0.0001 42 3 0.146 12.433 3.590 801 1 194 545.1 0.0001 44 4 0.160 12.436 4.070 802 1 186 480.6 0.0001 54 3 0.166 12.433 3.590 803 1 155 427.6 0.0016 12 2 0.174 4.785 21.564 804 1 181 480.6 0.0001 66 3 0.183 12.433 3.590 805 1 181 545.1 0.0001 68 4 0.199 12.436 4.070 806 1 186 545.1 0.0001 72 4 0.205 12.436 4.070 807 1 192 480.6 0.0001 87 3 0.210 12.433 3.590 808 1 185 480.6 0.0001 87 3 0.210 12.433 3.590 809 1 193 480.6 0.0001 90 3 0.214 12.433 3.590 810 1 192 545.1 0.0001 88 4 0.226 12.436 4.070 811 1 193 545.1 0.0001 92 4 0.231 12.436 4.070 812 1 185 545.1 0.0001 92 4 0.231 12.436 4.070 813 1 180 480.6 0.0001 159 3 0.284 12.433 3.590 814 1 180 545.1 0.0001 164 4 0.309 12.436 4.070 815 3 167 427.6 0.0016 95 2 0.489 4.785 21.564 816 1 180 961.1 0.0001 179 6 0.564 12.433 7.180 817 3 148 427.6 0.0016 195 2 0.701 4.785 21.564 818 6 166 427.6 0.0016 444 2 1.057 4.785 21.564 819 4 160 427.6 0.0016 1083 2 1.651 4.785 21.564 [Pair 1/819] vol=121.1 ų, spg=193, dims= 4.145 8.139: 1 WP choices. WP #1: spg=193, count=3, dof=1, n_wps=3, wyckoff=[['4d'], ['6g', '2b']] ID 1-1: * 12 3 193 P63/mcm 0.77 4d 6g 2b , vol=121.1 ų 0.527, -2.499, 0.136, 0.000 18.209, 0.962, 0.269, -5.9, 11.9s [best-energy-ok] ID 2-3: * 12 3 193 P63/mcm 0.77 4d 6g 2b , vol=121.1 ų 0.500, -3.077, 0.171, 0.045 15.913, 0.971, 0.205, -4.9, 4.1s [best-energy-ok] ID 3-4: * 12 3 193 P63/mcm 0.77 4d 6g 2b , vol=121.1 ų 0.500, -3.077, 0.171, 0.045 15.913, 0.971, 0.205, -4.9, 4.1s Metrics: Wr=15.9134, R2=0.9710, Chi2=0.2051, score=-4.9499, accepted=True, E=-3.0771, dE=0.0000 Final refinement results: Wr=15.9134, R2=0.9710, Chi2=0.2051 Best structure saved to 0510/cifs/Match_CH2_193.cif Accepted solution: spg=193, Wr=15.9134, R2=0.9710, Chi2=0.2051, score=-4.9499, E=-3.0771, dE=0.0000, [Pair 2/819] vol=137.3 ų, spg=193, dims= 4.699 7.180: 1 WP choices. WP #1: spg=193, count=3, dof=1, n_wps=3, wyckoff=[['4d'], ['6g', '2b']] ID 4-1: * 12 3 193 P63/mcm 0.68 4d 6g 2b , vol=137.3 ų 0.537, -2.227, 0.196, 0.000 20.480, 0.952, 0.340, -6.8, 2.8s ID 5-3: * 12 3 193 P63/mcm 0.68 4d 6g 2b , vol=137.3 ų 0.482, -2.594, 0.221, 0.069 29.065, 0.903, 0.684, -10.4, 5.1s ID 6-4: * 12 3 193 P63/mcm 0.68 4d 6g 2b , vol=137.3 ų 0.482, -2.594, 0.221, 0.069 29.065, 0.903, 0.684, -10.4, 4.8s [Pair 3/819] vol=145.8 ų, spg=193, dims= 4.699 7.624: 1 WP choices. WP #1: spg=193, count=3, dof=1, n_wps=3, wyckoff=[['4d'], ['6g', '2b']] ID 7-1: * 12 3 193 P63/mcm 0.64 4d 6g 2b , vol=145.8 ų 0.510, -2.073, 0.197, 0.000 31.794, 0.884, 0.819, -11.6, 4.8s ID 8-3: * 12 3 193 P63/mcm 0.64 4d 6g 2b , vol=145.8 ų 0.466, -2.496, 0.137, 0.180 93.022, 0.009, 7.010, -38.6, 4.8s ID 9-4: * 12 3 193 P63/mcm 0.64 4d 6g 2b , vol=145.8 ų 0.466, -2.496, 0.137, 0.180 93.022, 0.009, 7.010, -38.6, 6.0s [Pair 4/819] vol=150.4 ų, spg=193, dims= 4.619 8.139: 1 WP choices. WP #1: spg=193, count=3, dof=1, n_wps=3, wyckoff=[['4d'], ['6g', '2b']] ID 10-1: * 12 3 193 P63/mcm 0.62 4d 6g 2b , vol=150.4 ų 0.466, -1.983, 0.214, 0.000 62.504, 0.553, 3.165, -24.8, 6.1s 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: 4m 18.3s 2) Structure inference: 1m 49.1s Total: 6m 07.4s Best solution: spg=193, Wr=15.9134, R2=0.9710, Chi2=0.2051, score=-4.9499, E=-3.0771, dE=0.0000, Return best result in spg=193. Best inferred-SG score observed: -4.9499