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H6PtSr2_64
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaH6PtSr2
Crystal Systemorthorhombic
Input SG64
Solved SG121
R20.9984
Chi20.0189
Rwp/Wr3.9898
Statusaccepted
Valid Structures24
Candidates380
Total Time17m 31.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs247
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
197 1 21 620.2 0.0281 186 20 1.038 27.518 5.645 3.992 198 1 64 890.2 0.0379 145 14 1.046 13.768 5.223 12.380 199 1 21 663.4 0.0823 175 8 1.047 4.268 13.768 11.290 200 1 64 790.2 0.0596 145 11 1.056 13.759 4.171 13.768 201 2 60 444.9 0.0426 188 21 1.068 6.191 5.223 13.759 202 1 55 444.9 0.0398 162 28 1.107 5.223 13.759 6.191 203 1 55 444.9 0.0398 162 28 1.107 13.759 5.223 6.191 204 1 163 664.1 0.0541 102 25 1.149 13.768 4.045 205 2 60 444.9 0.0398 220 23 1.174 5.223 13.759 6.191 206 1 58 445.1 0.0433 171 28 1.177 13.768 6.190 5.223 207 1 58 445.1 0.0433 171 28 1.177 6.190 13.768 5.223 208 1 38 465.4 0.0746 192 15 1.178 2.823 13.768 11.976 209 2 60 445.1 0.0488 188 23 1.179 13.768 5.223 6.190 210 1 64 890.2 0.0379 185 14 1.181 5.223 13.768 12.380 211 2 60 445.1 0.0509 192 22 1.186 5.223 6.190 13.768 212 1 38 465.4 0.0746 196 15 1.190 2.823 11.976 13.768 213 1 163 738.3 0.0569 108 22 1.198 15.938 3.356 214 1 64 790.2 0.0597 190 11 1.210 4.171 13.759 13.768 215 1 55 445.1 0.0453 171 29 1.219 13.768 6.190 5.223 216 1 55 445.1 0.0453 171 29 1.219 6.190 13.768 5.223 217 1 58 445.1 0.0489 162 29 1.224 13.768 5.223 6.190 218 1 58 445.1 0.0489 162 29 1.224 5.223 13.768 6.190 219 2 60 444.9 0.0500 192 24 1.227 13.759 6.191 5.223 220 1 55 465.4 0.0746 216 15 1.250 13.768 11.976 2.823 221 1 55 465.4 0.0746 216 15 1.250 11.976 13.768 2.823 222 2 60 444.9 0.0500 220 25 1.339 6.191 13.759 5.223 223 1 64 943.9 0.0245 246 20 1.393 4.824 7.110 27.518 224 1 83 605.0 0.0521 260 18 1.475 13.823 3.166 225 1 64 781.1 0.0735 224 12 1.477 7.110 27.518 3.992 226 2 67 890.2 0.0379 272 18 1.612 13.768 5.223 12.380 227 2 67 790.2 0.0596 274 14 1.623 13.759 4.171 13.768 228 1 21 790.2 0.0566 245 18 1.691 13.768 4.171 13.759 229 2 67 890.2 0.0379 304 18 1.704 5.223 13.768 12.380 230 2 67 790.2 0.0596 310 14 1.726 4.171 13.759 13.768 231 1 191 1324.1 0.0187 255 27 1.742 15.916 6.036 232 1 21 781.1 0.0710 237 17 1.763 7.110 27.518 3.992 233 2 67 781.1 0.0735 268 15 1.792 27.518 7.110 3.992 234 1 64 943.9 0.0515 231 20 1.817 7.110 4.824 27.518 235 1 191 1328.1 0.0295 221 25 1.879 13.768 8.091 236 2 67 943.9 0.0245 406 24 1.952 7.110 4.824 27.518 237 2 67 943.9 0.0245 418 24 1.981 4.824 7.110 27.518 238 1 21 943.9 0.0245 363 28 1.988 4.824 7.110 27.518 239 2 67 781.1 0.0735 348 15 2.042 7.110 27.518 3.992 240 5 62 445.1 0.0488 502 27 2.080 6.190 13.768 5.223 241 1 191 1476.7 0.0259 255 28 2.131 15.938 6.713 242 5 62 444.9 0.0500 502 28 2.136 5.223 13.759 6.191 243 5 62 444.9 0.0398 684 26 2.196 13.759 6.191 5.223 244 1 191 1194.0 0.0412 221 30 2.223 13.768 7.274 245 5 62 445.1 0.0433 710 28 2.398 6.190 5.223 13.768 246 5 62 445.1 0.0453 710 27 2.400 13.768 5.223 6.190 247 5 62 445.1 0.0488 684 29 2.514 5.223 6.190 13.768 [Pair 1/247] vol=219.3 ų, spg=87, dims= 3.992 13.762: 1 WP choices. WP #1: spg=87, count=2, dof=3, n_wps=4, wyckoff=[['8h', '4e'], ['2a'], ['4d']] ID 1-2: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.438, -2.510, 0.123, 0.029 ID 2-3: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.447, -3.024, 0.108, 0.077 ID 3-6: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.438, -2.902, 0.067, 0.080 ID 4-7: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.438, -2.510, 0.123, 0.029 ID 5-8: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.434, -3.028, 0.093, 0.005 ID 6-9: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.447, -3.024, 0.108, 0.077 ID 7-12: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.447, -3.024, 0.108, 0.027 ID 8-13: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.452, -2.907, 0.076, 0.092 ID 9-14: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.438, -2.902, 0.067, 0.080 ID 10-15: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.434, -3.028, 0.093, 0.005 ID 11-17: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.452, -2.907, 0.079, 0.097 ID 12-18: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.438, -2.901, 0.068, 0.093 ID 13-19: * 18 5 87 I4/m 5.70 8h 4e 2a 4d , vol=219.3 ų 0.438, -2.902, 0.067, 0.080 [Pair 2/247] vol=219.3 ų, spg=59, dims= 3.992 13.761 3.992: 1 WP choices. WP #1: spg=59, count=1, dof=8, n_wps=5, wyckoff=[['8g', '4f'], ['2a'], ['2b', '2a']] [Pair 3/247] vol=219.3 ų, spg=121, dims= 3.992 13.762: 2 WP choices. WP #1: spg=121, count=2, dof=3, n_wps=4, wyckoff=[['8i', '4d'], ['2a'], ['4e']] ID 14-1: * 18 5 121 I-42m 5.70 8i 4d 2a 4e , vol=219.3 ų 0.394, -3.313, 0.120, 0.092 ID 15-5: * 18 5 121 I-42m 5.70 8i 4d 2a 4e , vol=219.3 ų 0.394, -3.313, 0.120, 0.092 ID 16-8: * 18 5 121 I-42m 5.70 8i 4d 2a 4e , vol=219.3 ų 0.986, -3.623, 0.055, 0.031 3.990, 0.998, 0.019, -0.1, 8.4s [best-energy-ok] ID 17-9: * 18 5 121 I-42m 5.70 8i 4d 2a 4e , vol=219.3 ų 0.986, -3.471, 0.012, 0.052 3.959, 0.998, 0.019, -0.1, 2.3s ID 18-13: * 18 5 121 I-42m 5.70 8i 4d 2a 4e , vol=219.3 ų 0.963, -3.148, 0.008, 0.096 3.952, 0.998, 0.019, -0.1, 3.4s ID 19-16: * 18 5 121 I-42m 5.70 8i 4d 2a 4e , vol=219.3 ų 0.985, -3.471, 0.012, 0.072 3.956, 0.998, 0.019, -0.1, 2.0s ID 20-18: * 18 5 121 I-42m 5.70 8i 4d 2a 4e , vol=219.3 ų 0.395, -3.314, 0.121, 0.078 ID 21-22: * 18 5 121 I-42m 5.70 8i 4d 2a 4e , vol=219.3 ų 0.985, -3.469, 0.011, 0.172 3.959, 0.998, 0.019, -0.1, 2.0s ID 22-24: * 18 5 121 I-42m 5.70 8i 4d 2a 4e , vol=219.3 ų 0.393, -3.256, 0.166, 0.063 ID 23-26: * 18 5 121 I-42m 5.70 8i 4d 2a 4e , vol=219.3 ų 0.985, -3.471, 0.012, 0.072 3.959, 0.998, 0.019, -0.1, 2.4s ID 24-28: * 18 5 121 I-42m 5.70 8i 4d 2a 4e , vol=219.3 ų 0.961, -3.149, 0.010, 0.053 3.956, 0.998, 0.019, -0.1, 3.3s Metrics: Wr=3.9898, R2=0.9984, Chi2=0.0189, score=-0.1021, accepted=True, E=-3.6231, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.9898, R2=0.9984, Chi2=0.0189 Best structure saved to 0510/cifs/Match_H6PtSr2_121.cif Accepted solution: spg=121, Wr=3.9898, R2=0.9984, Chi2=0.0189, score=-0.1021, E=-3.6231, dE=0.0000, Good fit found early: spg=121, R2=0.9984, Chi2=0.0189, dE_global=0.0000. Stopping search after pair 3/247 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 50.6s 2) Structure inference: 5m 40.4s Total: 17m 31.0s Best solution: spg=121, Wr=3.9898, R2=0.9984, Chi2=0.0189, score=-0.1021, E=-3.6231, dE=0.0000, Return best result in spg=121. Best inferred-SG score observed: -0.1021