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Se4Sm3_220
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSe4Sm3
Crystal Systemcubic
Input SG220
Solved SG220
R20.9942
Chi20.0715
Rwp/Wr7.5286
Statusaccepted
Valid Structures10
Candidates250
Total Time15m 35.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs221
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
161 1 55 358.7 0.1096 39 26 1.224 8.856 5.601 7.232 162 1 55 358.7 0.1096 39 26 1.224 5.601 8.856 7.232 163 1 55 427.5 0.0719 57 21 1.232 12.488 7.232 4.733 164 1 55 427.5 0.0719 57 21 1.232 7.232 12.488 4.733 165 1 51 358.7 0.1096 42 26 1.270 5.601 7.232 8.856 166 2 176 1181.2 0.0025 346 20 1.280 21.693 2.899 167 1 55 721.5 0.0102 160 23 1.282 5.601 25.216 5.109 168 1 55 721.5 0.0102 160 23 1.282 25.216 5.601 5.109 169 1 51 427.5 0.0719 62 21 1.285 7.232 4.733 12.488 170 2 176 1134.4 0.0035 237 24 1.297 7.229 25.069 171 1 51 358.7 0.1096 44 26 1.300 8.856 5.601 7.232 172 1 55 358.7 0.1096 45 26 1.315 8.856 7.232 5.601 173 1 55 358.7 0.1096 45 26 1.315 7.232 8.856 5.601 174 1 51 358.7 0.1096 46 26 1.329 7.232 5.601 8.856 175 1 51 721.5 0.0102 200 23 1.433 5.109 5.601 25.216 176 1 51 721.5 0.0102 200 23 1.433 5.601 5.109 25.216 177 1 109 697.8 0.0687 73 15 1.491 7.216 13.399 178 1 55 1248.7 0.0054 260 20 1.563 12.508 3.959 25.216 179 1 55 1248.7 0.0054 260 20 1.563 3.959 12.508 25.216 180 1 187 739.9 0.1106 40 20 1.576 5.631 26.946 181 1 129 375.5 0.1023 64 27 1.589 4.733 16.761 182 1 187 693.9 0.0792 48 24 1.596 6.073 21.728 183 1 55 1248.7 0.0054 312 20 1.712 3.959 25.216 12.508 184 1 55 1248.7 0.0054 312 20 1.712 25.216 3.959 12.508 185 1 26 721.5 0.0102 295 23 1.740 5.109 5.601 25.216 186 1 26 721.5 0.0102 295 23 1.740 5.109 25.216 5.601 187 1 26 721.5 0.0102 295 23 1.740 5.601 25.216 5.109 188 1 147 567.6 0.0601 90 24 1.770 7.226 12.552 189 1 51 673.1 0.0428 96 25 1.772 21.752 4.733 6.538 190 1 147 559.5 0.0607 80 28 1.792 8.880 8.194 191 1 55 1248.7 0.0054 348 20 1.808 12.508 25.216 3.959 192 1 55 1248.7 0.0054 348 20 1.808 25.216 12.508 3.959 193 1 187 801.5 0.0525 64 30 1.871 8.343 13.296 194 1 51 673.1 0.0428 113 25 1.923 4.733 21.752 6.538 195 1 147 520.1 0.1075 92 19 1.933 14.464 2.871 196 1 147 470.4 0.1539 148 11 2.085 4.175 31.159 197 2 176 993.9 0.0135 227 29 2.245 12.598 7.232 198 1 187 724.7 0.0697 120 23 2.400 15.216 3.615 199 2 176 950.0 0.0204 206 29 2.465 6.966 22.609 200 1 144 567.6 0.0601 182 24 2.517 7.226 12.552 201 1 26 673.1 0.0428 195 25 2.526 21.752 6.538 4.733 202 1 144 559.5 0.0607 168 28 2.597 8.880 8.194 203 1 144 470.4 0.1539 273 11 2.832 4.175 31.159 204 1 144 520.1 0.1075 210 19 2.920 14.464 2.871 205 1 26 673.1 0.0428 263 25 2.933 4.733 6.538 21.752 206 1 55 1230.2 0.0731 283 8 2.997 3.774 9.148 35.628 207 1 55 1230.2 0.0731 283 8 2.997 9.148 3.774 35.628 208 2 176 1142.8 0.0288 218 30 3.242 8.351 18.923 209 1 55 1230.2 0.0731 387 8 3.505 3.774 35.628 9.148 210 1 55 1230.2 0.0731 387 8 3.505 35.628 3.774 9.148 211 1 55 1230.2 0.0731 411 8 3.612 35.628 9.148 3.774 212 1 55 1230.2 0.0731 411 8 3.612 9.148 35.628 3.774 213 2 159 724.7 0.0697 276 23 3.641 15.216 3.615 214 2 159 813.2 0.0548 316 24 3.824 7.296 17.637 215 2 159 801.5 0.0525 284 30 3.942 8.343 13.296 216 2 176 1115.4 0.0530 378 17 4.104 23.247 2.383 217 2 176 989.0 0.0738 202 29 4.162 7.857 18.498 218 2 159 693.9 0.0792 348 24 4.296 6.073 21.728 219 2 176 920.3 0.0964 210 29 4.555 10.158 10.298 220 2 159 739.9 0.1106 392 20 4.932 5.631 26.946 221 2 176 1134.0 0.1139 254 30 6.043 14.461 6.262 [Pair 1/221] vol=173.4 ų, spg=123, dims= 6.259 4.426: 1 WP choices. WP #1: spg=123, count=1, dof=2, n_wps=3, wyckoff=[['4i'], ['2h', '1c']] [Pair 2/221] vol=173.4 ų, spg=111, dims= 6.259 4.426: 1 WP choices. WP #1: spg=111, count=1, dof=2, n_wps=4, wyckoff=[['4n'], ['1d', '1c', '1a']] ID 1-3: * 7 4 111 P-42m 7.34 4n 1d 1c 1a , vol=173.4 ų 0.259, -3.654, 0.181, 0.072 ID 2-4: * 7 4 111 P-42m 7.34 4n 1d 1c 1a , vol=173.4 ų 0.259, -3.655, 0.180, 0.051 ID 3-5: * 7 4 111 P-42m 7.34 4n 1d 1c 1a , vol=173.4 ų 0.259, -3.654, 0.181, 0.072 ID 4-6: * 7 4 111 P-42m 7.34 4n 1d 1c 1a , vol=173.4 ų 0.246, -3.499, 0.119, 0.016 ID 5-8: * 7 4 111 P-42m 7.34 4n 1d 1c 1a , vol=173.4 ų 0.246, -3.499, 0.119, 0.017 [Pair 3/221] vol=693.8 ų, spg=220, dims= 8.853: 1 WP choices. WP #1: spg=220, count=20, dof=1, n_wps=2, wyckoff=[['16c'], ['12b']] ID 6-5: * 28 2 220 I-43d 7.34 16c 12b , vol=693.8 ų 0.981, -5.847, 0.006, 0.315 7.529, 0.994, 0.072, -1.5, 11.5s [best-energy-ok] ID 7-6: * 28 2 220 I-43d 7.34 16c 12b , vol=693.8 ų 0.981, -5.847, 0.006, 0.315 7.529, 0.994, 0.072, -1.5, 3.8s ID 8-7: * 28 2 220 I-43d 7.34 16c 12b , vol=693.8 ų 0.981, -5.847, 0.006, 0.315 7.529, 0.994, 0.072, -1.5, 3.5s ID 9-8: * 28 2 220 I-43d 7.34 16c 12b , vol=693.8 ų 0.981, -5.847, 0.006, 0.315 7.529, 0.994, 0.072, -1.5, 3.4s Metrics: Wr=7.5286, R2=0.9942, Chi2=0.0715, score=-1.5344, accepted=True, E=-5.8466, dE=0.0000 Final refinement results: Wr=7.5286, R2=0.9942, Chi2=0.0715 Best structure saved to 0510/cifs/Match_Se4Sm3_220.cif Accepted solution: spg=220, Wr=7.5286, R2=0.9942, Chi2=0.0715, score=-1.5344, E=-5.8466, dE=0.0000, Good fit found for spg=220, but skipping early stop because only 9 structures have been explored [Pair 4/221] vol=173.4 ų, spg=99, dims= 6.259 4.426: 1 WP choices. WP #1: spg=99, count=1, dof=5, n_wps=5, wyckoff=[['2c', '2c'], ['1b', '1a', '1a']] ID 10-1: * 7 7 99 P4mm 7.34 2c 2c 1b 1a 1a , vol=173.4 ų 0.199, -3.702, 0.091, 0.236 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: 13m 34.7s 2) Structure inference: 2m 00.6s Total: 15m 35.3s Best solution: spg=220, Wr=7.5286, R2=0.9942, Chi2=0.0715, score=-1.5344, E=-5.8466, dE=0.0000, Return best result in spg=220. Best inferred-SG score observed: -1.5344