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CMo2N_25
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCMo2N
Crystal Systemorthorhombic
Input SG25
Solved SG187
R20.9976
Chi20.0457
Rwp/Wr4.8451
Statusaccepted
Valid Structures12
Candidates333
Total Time6m 17.7s
Search Details
Phase 1 SGs93
Phase 2 Pairs162
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
110 1 146 343.2 0.1482 128 6 5.180 3.853 26.694 111 2 164 379.7 0.0262 136 24 5.304 11.635 3.238 112 2 88 942.2 0.0104 224 12 5.350 8.719 12.394 113 1 144 287.7 0.0378 192 17 5.395 11.288 2.607 114 1 146 432.0 0.0803 100 12 5.479 6.101 13.403 115 6 194 187.1 0.2575 50 23 5.521 6.549 5.038 116 2 185 286.5 0.0429 184 17 5.539 4.461 16.626 117 1 161 776.3 0.0305 124 13 5.764 6.840 19.161 118 1 148 776.3 0.0305 124 13 5.764 6.840 19.161 119 1 144 286.8 0.0450 192 17 5.773 4.460 16.649 120 1 160 432.0 0.0803 116 12 5.901 6.101 13.403 121 2 182 243.1 0.1747 62 25 6.246 5.659 8.766 122 2 167 730.0 0.0965 70 12 6.412 6.106 22.612 123 2 164 286.8 0.0450 240 17 6.455 4.460 16.649 124 5 166 432.0 0.0803 147 12 6.643 6.101 13.403 125 2 164 311.7 0.0376 176 27 6.687 6.511 8.489 126 1 160 343.2 0.1482 214 6 6.698 3.853 26.694 127 1 144 243.8 0.0849 160 20 6.766 9.764 2.953 128 1 166 822.0 0.0650 76 16 6.925 9.468 10.589 129 1 142 768.4 0.1127 50 17 6.961 11.266 6.054 130 2 164 187.1 0.2575 80 23 6.983 6.549 5.038 131 1 88 645.4 0.0626 104 16 7.067 8.003 10.076 132 2 167 822.0 0.0650 82 16 7.193 9.468 10.589 133 5 166 343.2 0.1482 249 6 7.225 3.853 26.694 134 3 82 322.7 0.0625 220 16 7.263 5.659 10.075 135 2 88 929.3 0.0351 288 7 7.681 17.814 2.928 136 1 88 651.0 0.0876 100 15 7.726 9.098 7.865 137 1 144 278.8 0.1107 224 13 7.771 3.776 22.582 138 1 166 777.1 0.1193 72 14 7.845 14.973 4.003 139 1 166 730.0 0.0965 112 12 8.110 6.106 22.612 140 2 185 243.1 0.1747 110 25 8.319 5.659 8.766 141 1 161 822.0 0.0650 112 16 8.406 9.468 10.589 142 1 148 822.0 0.0650 112 16 8.406 9.468 10.589 143 1 161 730.0 0.0965 136 12 8.937 6.106 22.612 144 1 148 730.0 0.0965 136 12 8.937 6.106 22.612 145 2 107 838.1 0.0082 662 16 9.017 5.659 26.168 146 2 164 278.8 0.1107 320 13 9.288 3.776 22.582 147 2 164 339.9 0.0570 568 10 9.290 3.371 34.541 148 2 107 929.3 0.0349 350 10 9.906 17.814 2.928 149 2 167 777.1 0.1193 116 14 9.958 14.973 4.003 150 2 164 325.6 0.0816 208 27 10.133 6.120 10.040 151 1 166 681.2 0.2478 72 15 10.163 9.009 9.693 152 1 161 777.1 0.1193 128 14 10.460 14.973 4.003 153 1 148 777.1 0.1193 128 14 10.460 14.973 4.003 154 2 167 681.2 0.2478 81 15 10.780 9.009 9.693 155 2 164 344.5 0.0882 440 15 11.817 3.849 26.852 156 1 161 681.2 0.2478 108 15 12.447 9.009 9.693 157 1 148 681.2 0.2478 108 15 12.447 9.009 9.693 158 2 88 853.6 0.0597 288 16 13.276 5.658 26.662 159 2 107 888.1 0.0475 456 17 16.000 7.524 15.689 160 2 107 768.4 0.1127 330 17 17.882 11.266 6.054 161 3 88 768.4 0.1127 336 17 18.044 11.266 6.054 162 2 107 886.6 0.1865 412 15 24.758 7.966 13.971 [Pair 1/162] vol=41.5 ų, spg=164, dims= 2.909 5.659: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] ID 1-1: * 4 3 164 P-3m1 8.72 1b 2d 1a , vol=41.5 ų 0.418, -9.918, 0.092, 0.241 ID 2-3: * 4 3 164 P-3m1 8.72 1b 2d 1a , vol=41.5 ų 0.415, -9.918, 0.087, 0.001 ID 3-4: * 4 3 164 P-3m1 8.72 1b 2d 1a , vol=41.5 ų 0.415, -9.918, 0.087, 0.001 ID 4-5: * 4 3 164 P-3m1 8.72 1b 2d 1a , vol=41.5 ų 0.418, -9.918, 0.092, 0.241 [Pair 2/162] vol=41.5 ų, spg=191, dims= 2.909 5.659: 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 3/162] vol=62.2 ų, spg=164, dims= 5.039 2.829: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] ID 5-1: * 4 3 164 P-3m1 5.82 1b 2d 1a , vol=62.2 ų 0.888, -7.147, 0.102, 0.000 32.691, 0.890, 2.079, -12.2, 20.5s ID 6-2: * 4 3 164 P-3m1 5.82 1b 2d 1a , vol=62.2 ų 0.900, -7.161, 0.138, 0.000 30.434, 0.904, 1.801, -11.2, 11.1s [Pair 4/162] vol=62.2 ų, spg=191, dims= 5.039 2.829: 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 7-1: * 4 2 191 P6/mmm 5.82 1b 2d 1a , vol=62.2 ų 0.888, -7.147, 0.102, 0.000 32.691, 0.890, 2.079, -12.2, 13.8s WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2d'], ['1b']] ID 8-1: * 4 2 191 P6/mmm 5.82 1a 2d 1b , vol=62.2 ų 0.900, -7.161, 0.138, 0.000 30.434, 0.904, 1.801, -11.2, 13.1s [Pair 5/162] vol=41.5 ų, spg=187, dims= 2.909 5.659: 5 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2h'], ['1a']] ID 9-1: * 4 3 187 P-6m2 8.72 1b 2h 1a , vol=41.5 ų 0.968, -9.983, 0.038, 0.095 4.845, 0.998, 0.046, -0.5, 1.8s [best-energy-ok] ID 10-3: * 4 3 187 P-6m2 8.72 1b 2h 1a , vol=41.5 ų 0.968, -9.983, 0.037, 0.057 4.848, 0.998, 0.046, -0.5, 1.8s ID 11-4: * 4 3 187 P-6m2 8.72 1b 2h 1a , vol=41.5 ų 0.968, -9.983, 0.037, 0.057 4.848, 0.998, 0.046, -0.5, 1.8s ID 12-5: * 4 3 187 P-6m2 8.72 1b 2h 1a , vol=41.5 ų 0.968, -9.983, 0.038, 0.095 4.845, 0.998, 0.046, -0.5, 1.5s Metrics: Wr=4.8451, R2=0.9976, Chi2=0.0457, score=-0.4508, accepted=True, E=-9.9826, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=4.8451, R2=0.9976, Chi2=0.0457 Best structure saved to 0510/cifs/Match_CMo2N_187.cif Accepted solution: spg=187, Wr=4.8451, R2=0.9976, Chi2=0.0457, score=-0.4508, E=-9.9826, dE=0.0001, Good fit found early: spg=187, R2=0.9976, Chi2=0.0457, dE_global=0.0001. Stopping search after pair 5/162 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 12.7s 2) Structure inference: 2m 05.0s Total: 6m 17.7s Best solution: spg=187, Wr=4.8451, R2=0.9976, Chi2=0.0457, score=-0.4508, E=-9.9826, dE=0.0001, Return best result in spg=187. Best inferred-SG score observed: -0.4508