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Mo3RbS3_176
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMo3RbS3
Crystal Systemhexagonal
Input SG176
Solved SG162
R20.9848
Chi20.1152
Rwp/Wr12.2227
Statusaccepted
Valid Structures14
Candidates160
Total Time9m 56.0s
Search Details
Phase 1 SGs134
Phase 2 Pairs82
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
16 1 64 1318.1 0.0001 113 12 0.072 15.996 9.238 8.920 17 1 64 1318.1 0.0001 119 13 0.076 9.238 15.996 8.920 18 1 31 659.0 0.0002 192 12 0.084 16.000 4.462 9.231 19 1 19 659.0 0.0002 196 12 0.085 9.231 16.000 4.462 20 1 31 659.0 0.0002 216 12 0.089 9.231 4.462 16.000 21 1 62 1318.1 0.0001 228 13 0.093 8.920 15.996 9.238 22 1 62 1318.1 0.0001 252 13 0.098 8.920 9.238 15.996 23 1 62 1318.1 0.0001 256 13 0.099 15.996 8.920 9.238 24 1 64 1318.1 0.0002 120 15 0.107 8.920 9.238 15.996 25 1 31 659.2 0.0003 184 15 0.109 8.922 8.000 9.236 26 6 63 659.0 0.0003 323 9 0.111 16.000 9.231 4.462 27 2 55 659.0 0.0002 336 12 0.111 9.231 16.000 4.462 28 2 55 659.0 0.0002 336 12 0.111 16.000 9.231 4.462 29 2 26 329.6 0.0003 210 30 0.114 4.618 8.000 8.922 30 1 63 1318.1 0.0002 121 18 0.117 8.920 9.238 15.996 31 1 33 659.0 0.0003 196 19 0.122 4.462 9.231 16.000 32 2 55 659.2 0.0003 238 15 0.124 8.922 9.236 8.000 33 1 33 659.0 0.0003 196 22 0.133 4.462 16.000 9.231 34 1 33 659.0 0.0003 196 23 0.135 16.000 9.231 4.462 35 1 61 1318.1 0.0001 224 23 0.137 9.238 15.996 8.920 36 1 61 1318.1 0.0001 224 23 0.137 8.920 9.238 15.996 37 1 61 1318.1 0.0001 224 23 0.137 15.996 8.920 9.238 38 6 63 659.0 0.0003 485 9 0.138 9.231 16.000 4.462 39 2 174 659.2 0.0004 264 16 0.139 9.237 8.921 40 2 55 1318.1 0.0001 512 13 0.139 15.996 9.238 8.920 41 2 55 1318.1 0.0001 512 13 0.139 9.238 15.996 8.920 42 1 33 660.0 0.0003 203 26 0.143 9.236 16.021 4.460 43 1 31 660.0 0.0003 197 29 0.149 16.021 9.236 4.460 44 3 58 659.0 0.0003 251 23 0.152 9.231 4.462 16.000 45 3 58 659.0 0.0003 251 23 0.152 4.462 9.231 16.000 46 2 185 988.9 0.0004 178 21 0.158 16.000 4.461 47 1 31 659.0 0.0003 216 29 0.159 9.231 16.000 4.462 48 2 55 659.0 0.0006 182 22 0.164 9.231 4.462 16.000 49 2 55 659.0 0.0006 182 22 0.164 4.462 9.231 16.000 50 1 31 660.0 0.0003 245 29 0.166 4.460 9.236 16.021 51 1 31 659.0 0.0003 236 29 0.166 4.462 16.000 9.231 52 1 33 659.0 0.0006 196 24 0.178 9.231 4.462 16.000 53 3 58 659.0 0.0003 341 23 0.179 4.462 16.000 9.231 54 3 58 659.0 0.0003 341 23 0.179 16.000 4.462 9.231 55 1 33 659.0 0.0006 196 24 0.179 16.000 4.462 9.231 56 2 185 988.9 0.0003 340 16 0.183 9.237 13.382 57 6 62 659.0 0.0003 480 19 0.192 4.462 16.000 9.231 58 2 55 659.0 0.0006 266 25 0.212 4.462 16.000 9.231 59 2 55 659.0 0.0006 266 25 0.212 16.000 4.462 9.231 60 2 55 1318.1 0.0001 456 29 0.219 8.920 9.238 15.996 61 3 58 660.0 0.0003 433 26 0.220 16.021 9.236 4.460 62 3 58 660.0 0.0003 433 26 0.220 9.236 16.021 4.460 63 6 62 659.0 0.0003 624 22 0.237 4.462 9.231 16.000 64 6 62 659.0 0.0003 744 23 0.264 16.000 4.462 9.231 65 6 62 659.0 0.0006 480 24 0.278 9.231 16.000 4.462 66 6 62 660.0 0.0003 774 26 0.280 9.236 4.460 16.021 67 6 62 659.0 0.0006 624 24 0.319 16.000 9.231 4.462 68 2 185 1193.0 0.0140 384 16 0.981 9.279 16.000 69 1 63 1163.8 0.0276 202 19 1.001 3.926 32.136 9.224 70 1 62 1365.2 0.0245 256 18 1.133 16.000 17.848 4.781 71 1 62 1394.1 0.0266 248 17 1.134 11.265 10.794 11.465 72 1 62 1365.2 0.0245 264 18 1.151 4.781 16.000 17.848 73 1 62 1365.2 0.0245 264 18 1.151 17.848 16.000 4.781 74 1 62 1365.2 0.0245 308 18 1.243 16.000 4.781 17.848 75 1 62 1163.8 0.0276 360 19 1.337 32.136 9.224 3.926 76 1 62 1163.8 0.0276 384 19 1.381 9.224 3.926 32.136 77 2 55 1365.2 0.0245 528 18 1.628 4.781 17.848 16.000 78 2 55 1365.2 0.0245 528 18 1.628 17.848 4.781 16.000 79 2 55 1163.8 0.0276 720 19 1.891 32.136 3.926 9.224 80 2 55 1163.8 0.0276 720 19 1.891 3.926 32.136 9.224 81 2 55 1441.4 0.0228 790 19 2.039 5.006 35.994 8.000 82 2 55 1441.4 0.0228 790 19 2.039 35.994 5.006 8.000 [Pair 1/82] vol=329.6 ų, spg=162, dims= 9.237 4.461: 1 WP choices. WP #1: spg=162, count=1, dof=4, n_wps=3, wyckoff=[['6k'], ['2d'], ['6k']] ID 1-1: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.505, -6.004, 0.023, 0.368 ID 2-3: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.966, -7.361, 0.003, 0.094 12.223, 0.985, 0.115, -3.4, 11.3s [best-energy-ok] ID 3-4: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.966, -7.361, 0.005, 0.077 12.319, 0.985, 0.117, -3.5, 4.4s ID 4-5: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.578, -5.458, 0.055, 0.073 ID 5-8: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.965, -7.357, 0.003, 0.345 12.224, 0.985, 0.115, -3.4, 3.6s ID 6-12: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.966, -7.361, 0.006, 0.077 12.223, 0.985, 0.115, -3.4, 3.8s [best-energy-ok] ID 7-13: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.966, -7.361, 0.005, 0.067 12.224, 0.985, 0.115, -3.4, 4.0s ID 8-14: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.965, -7.361, 0.004, 0.133 12.383, 0.984, 0.118, -3.5, 4.1s ID 9-19: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.503, -6.006, 0.024, 0.425 ID 10-20: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.966, -7.361, 0.004, 0.046 12.223, 0.985, 0.115, -3.4, 3.8s ID 11-22: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.965, -7.357, 0.003, 0.267 12.223, 0.985, 0.115, -3.4, 4.3s ID 12-23: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.966, -7.361, 0.005, 0.035 12.225, 0.985, 0.115, -3.4, 3.7s ID 13-24: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.540, -6.325, 0.049, 0.078 ID 14-25: * 14 6 162 P-31m 4.73 6k 2d 6k , vol=329.6 ų 0.484, -6.021, 0.022, 0.100 Metrics: Wr=12.2227, R2=0.9848, Chi2=0.1152, score=-3.4349, accepted=True, E=-7.3614, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=12.2227, R2=0.9848, Chi2=0.1152 Best structure saved to 0510/cifs/Match_Mo3RbS3_162.cif Accepted solution: spg=162, Wr=12.2227, R2=0.9848, Chi2=0.1152, score=-3.4349, E=-7.3614, dE=0.0001, Good fit found early: spg=162, R2=0.9848, Chi2=0.1152, dE_global=0.0001. Stopping search after pair 1/82 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 21.2s 2) Structure inference: 2m 34.8s Total: 9m 56.0s Best solution: spg=162, Wr=12.2227, R2=0.9848, Chi2=0.1152, score=-3.4349, E=-7.3614, dE=0.0001, Return best result in spg=162. Best inferred-SG score observed: -3.4349