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Mg2O4Sn_55
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMg2O4Sn
Crystal Systemorthorhombic
Input SG55
Solved SG55
R20.9985
Chi20.0262
Rwp/Wr3.7124
Statusaccepted
Valid Structures24
Candidates173
Total Time17m 52.4s
Search Details
Phase 1 SGs90
Phase 2 Pairs117
Refined Structures24
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
61 2 51 312.4 0.0005 190 30 0.147 5.241 6.196 9.623 62 2 59 312.4 0.0005 190 30 0.147 6.196 5.241 9.623 63 2 59 312.4 0.0005 197 30 0.150 5.241 6.196 9.623 64 2 51 312.4 0.0005 201 30 0.151 6.196 5.241 9.623 65 1 18 312.6 0.0011 138 24 0.152 9.623 10.485 3.098 66 2 57 312.6 0.0011 150 24 0.158 3.098 10.485 9.623 67 1 29 312.6 0.0011 154 24 0.160 10.485 3.098 9.623 68 2 51 312.6 0.0011 155 24 0.161 10.485 9.623 3.098 69 2 56 624.7 0.0002 345 21 0.164 6.196 9.620 10.481 70 2 56 624.7 0.0002 345 21 0.164 9.620 6.196 10.481 71 3 58 312.4 0.0005 254 30 0.170 5.241 9.623 6.196 72 3 58 312.4 0.0005 254 30 0.170 9.623 5.241 6.196 73 1 50 624.9 0.0009 202 12 0.174 19.246 10.485 3.097 74 2 56 624.7 0.0003 428 14 0.177 6.194 5.241 19.245 75 2 56 624.7 0.0003 428 14 0.177 5.241 6.194 19.245 76 1 50 624.9 0.0009 211 12 0.178 10.485 19.246 3.097 77 2 12 625.1 0.0007 336 11 0.193 6.196 10.485 10.111 72.130 78 2 51 312.6 0.0011 245 24 0.202 10.485 3.098 9.623 79 2 51 312.6 0.0011 249 24 0.204 9.623 3.098 10.485 80 1 55 624.9 0.0009 302 12 0.213 19.246 10.485 3.097 81 1 55 624.9 0.0009 302 12 0.213 10.485 19.246 3.097 82 1 74 1249.8 0.0004 257 17 0.223 10.481 19.246 6.196 83 1 74 1249.8 0.0004 257 17 0.223 19.246 10.481 6.196 84 1 74 1249.8 0.0004 265 17 0.227 6.196 19.246 10.481 85 1 74 1249.8 0.0004 265 17 0.227 19.246 6.196 10.481 86 1 74 1249.8 0.0004 283 17 0.234 6.196 10.481 19.246 87 1 74 1249.8 0.0004 283 17 0.234 10.481 6.196 19.246 88 6 62 312.4 0.0005 484 30 0.235 5.241 6.196 9.623 89 6 62 312.4 0.0005 484 30 0.235 9.623 6.196 5.241 90 2 51 312.8 0.0095 108 16 0.261 3.098 19.269 5.241 91 1 55 312.8 0.0072 126 18 0.267 5.241 19.269 3.098 92 1 55 312.8 0.0072 126 18 0.267 19.269 5.241 3.098 93 2 59 312.8 0.0095 123 15 0.271 19.269 3.098 5.241 94 1 33 312.8 0.0095 189 10 0.278 5.241 19.269 3.098 95 1 29 312.8 0.0095 189 11 0.291 5.241 19.269 3.098 96 1 19 312.8 0.0077 189 14 0.298 3.098 5.241 19.269 97 1 55 625.1 0.0026 206 16 0.301 3.098 10.485 19.246 98 1 55 625.1 0.0026 206 16 0.301 10.485 3.098 19.246 99 1 18 312.8 0.0077 172 16 0.302 3.098 19.269 5.241 100 1 18 312.8 0.0072 168 18 0.308 5.241 19.269 3.098 101 1 31 312.8 0.0095 178 15 0.326 19.269 5.241 3.098 102 1 18 312.8 0.0077 200 16 0.326 3.098 5.241 19.269 103 1 29 312.8 0.0072 189 18 0.327 19.269 3.098 5.241 104 2 57 312.8 0.0095 263 11 0.343 19.269 5.241 3.098 105 2 57 312.8 0.0072 219 18 0.352 3.098 19.269 5.241 106 1 31 312.8 0.0095 210 15 0.354 3.098 5.241 19.269 107 2 59 312.8 0.0095 235 15 0.374 3.098 19.269 5.241 108 2 51 312.8 0.0072 254 18 0.379 19.269 5.241 3.098 109 2 51 312.8 0.0072 284 18 0.401 19.269 3.098 5.241 110 2 56 625.1 0.0026 436 14 0.412 3.098 19.246 10.485 111 2 56 625.1 0.0026 436 14 0.412 19.246 3.098 10.485 112 2 51 312.8 0.0072 340 18 0.439 5.241 3.098 19.269 113 6 62 312.8 0.0095 786 10 0.567 5.241 3.098 19.269 114 2 12 628.1 0.0130 344 11 0.628 6.220 19.269 6.343 55.710 115 2 12 650.7 0.0184 352 9 0.678 6.450 10.485 11.345 58.010 116 1 74 1298.0 0.0672 297 12 1.686 8.144 28.597 5.574 117 1 74 1298.0 0.0672 297 12 1.686 28.597 8.144 5.574 [Pair 1/117] vol=156.2 ų, spg=55, dims= 9.622 5.241 3.097: 1 WP choices. WP #1: spg=55, count=2, dof=6, n_wps=4, wyckoff=[['4h'], ['4h', '4g'], ['2c']] ID 1-3: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.907, -5.591, 0.216, 0.086 55.318, 0.678, 5.813, -22.3, 9.0s [best-energy-ok] ID 2-4: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.984, -6.070, 0.002, 0.083 3.713, 0.999, 0.026, 0.0, 2.8s [best-energy-ok] ID 3-5: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.977, -6.090, 0.027, 0.071 3.715, 0.999, 0.026, 0.0, 3.6s ID 4-6: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.975, -6.091, 0.033, 0.060 3.715, 0.999, 0.026, 0.0, 3.3s ID 5-8: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.975, -6.091, 0.030, 0.082 3.715, 0.999, 0.026, 0.0, 2.9s ID 6-9: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.981, -6.056, 0.004, 0.316 3.713, 0.999, 0.026, 0.0, 3.1s ID 7-10: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.975, -6.090, 0.032, 0.054 3.715, 0.999, 0.026, 0.0, 3.5s ID 8-11: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.984, -6.072, 0.003, 0.078 3.714, 0.999, 0.026, 0.0, 2.8s ID 9-12: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.975, -6.090, 0.033, 0.050 3.715, 0.999, 0.026, 0.0, 3.0s ID 10-13: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.984, -6.072, 0.004, 0.079 3.714, 0.999, 0.026, 0.0, 2.6s ID 11-14: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.984, -6.070, 0.000, 0.086 3.713, 0.999, 0.026, 0.0, 3.0s ID 12-17: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.945, -5.308, 0.151, 0.052 3.711, 0.999, 0.026, 0.0, 3.0s ID 13-19: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.975, -6.091, 0.032, 0.091 3.716, 0.999, 0.026, 0.0, 3.1s ID 14-20: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.976, -6.091, 0.031, 0.074 3.715, 0.999, 0.026, 0.0, 2.9s ID 15-22: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.984, -6.070, 0.001, 0.076 3.713, 0.999, 0.026, 0.0, 2.9s ID 16-27: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.940, -5.932, 0.061, 0.375 3.714, 0.999, 0.026, 0.0, 3.4s ID 17-30: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.983, -6.072, 0.007, 0.199 3.713, 0.999, 0.026, 0.0, 3.2s ID 18-31: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.983, -6.068, 0.000, 0.086 3.713, 0.999, 0.026, 0.0, 3.3s ID 19-32: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.983, -6.072, 0.006, 0.080 3.714, 0.999, 0.026, 0.0, 3.2s ID 20-33: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.976, -6.091, 0.030, 0.046 3.715, 0.999, 0.026, 0.0, 2.8s ID 21-36: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.983, -6.068, 0.000, 0.090 3.713, 0.999, 0.026, 0.0, 3.0s ID 22-37: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.984, -6.071, 0.002, 0.086 3.713, 0.999, 0.026, 0.0, 3.0s ID 23-38: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.975, -6.091, 0.032, 0.093 3.715, 0.999, 0.026, 0.0, 3.7s ID 24-40: * 14 9 55 Pbam 4.92 4h 4h 4g 2c , vol=156.2 ų 0.984, -6.070, 0.003, 0.079 3.712, 0.999, 0.026, 0.0, 3.1s [best-energy-ok] Metrics: Wr=3.7124, R2=0.9985, Chi2=0.0262, score=0.0076, accepted=True, E=-6.0705, dE=0.0202 Early stop: excellent solution found. Final refinement results: Wr=3.7124, R2=0.9985, Chi2=0.0262 Best structure saved to 0510/cifs/Match_Mg2O4Sn_55.cif Accepted solution: spg=55, Wr=3.7124, R2=0.9985, Chi2=0.0262, score=0.0076, E=-6.0705, dE=0.0202, Good fit found early: spg=55, R2=0.9985, Chi2=0.0262, dE_global=0.0202. Stopping search after pair 1/117 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 58.5s 2) Structure inference: 5m 53.8s Total: 17m 52.4s Best solution: spg=55, Wr=3.7124, R2=0.9985, Chi2=0.0262, score=0.0076, E=-6.0705, dE=0.0202, Return best result in spg=55. Best inferred-SG score observed: 0.0076