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Au2ErSi2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAu2ErSi2
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9985
Chi20.0144
Rwp/Wr3.7703
Statusaccepted
Valid Structures16
Candidates572
Total Time11m 24.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs250
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
202 2 25 394.7 0.0161 236 30 1.238 10.252 12.782 3.012 203 2 36 395.9 0.0814 116 17 1.268 10.289 7.381 5.213 204 2 25 374.7 0.0166 312 25 1.286 11.702 3.012 10.631 205 1 31 395.9 0.0814 120 17 1.289 10.289 7.381 5.213 206 1 31 395.9 0.0814 120 17 1.289 10.289 5.213 7.381 207 1 26 395.9 0.0814 120 17 1.289 10.289 7.381 5.213 208 1 26 395.9 0.0814 120 17 1.289 10.289 5.213 7.381 209 2 59 395.9 0.0814 120 17 1.289 10.289 7.381 5.213 210 2 25 374.7 0.0166 324 25 1.310 10.631 3.012 11.702 211 2 25 404.6 0.0122 332 30 1.332 11.381 3.012 11.803 212 2 59 395.9 0.0814 129 17 1.337 7.381 10.289 5.213 213 1 28 395.9 0.0814 130 17 1.342 7.381 5.213 10.289 214 2 39 395.9 0.0814 130 17 1.342 5.213 7.381 10.289 215 2 59 395.9 0.0814 136 17 1.373 10.289 5.213 7.381 216 1 28 395.9 0.0814 142 17 1.403 5.213 7.381 10.289 217 5 62 743.4 0.0027 1160 18 1.436 8.522 4.258 20.485 218 1 31 395.9 0.0814 150 17 1.442 7.381 5.213 10.289 219 1 26 395.9 0.0814 150 17 1.442 7.381 5.213 10.289 220 2 25 394.7 0.0161 320 30 1.442 3.012 12.782 10.252 221 2 59 395.9 0.0814 151 17 1.446 5.213 10.289 7.381 222 3 57 395.9 0.0814 152 17 1.451 5.213 7.381 10.289 223 5 62 394.7 0.0163 468 21 1.476 10.252 3.012 12.782 224 2 25 340.3 0.0493 216 22 1.483 10.252 12.782 2.597 225 3 57 395.9 0.0814 160 17 1.489 7.381 5.213 10.289 226 2 25 394.7 0.0161 344 30 1.495 3.012 10.252 12.782 227 1 26 340.3 0.0493 220 22 1.497 2.597 10.252 12.782 228 1 26 340.3 0.0493 220 22 1.497 2.597 12.782 10.252 229 1 31 395.9 0.0814 170 17 1.535 5.213 7.381 10.289 230 3 55 395.9 0.0814 180 17 1.579 7.381 5.213 10.289 231 3 55 395.9 0.0814 180 17 1.579 5.213 7.381 10.289 232 3 57 395.9 0.0814 185 17 1.601 5.213 10.289 7.381 233 6 65 395.9 0.0814 204 17 1.681 10.289 7.381 5.213 234 6 65 395.9 0.0814 204 17 1.681 7.381 10.289 5.213 235 3 57 395.9 0.0814 227 17 1.773 10.289 7.381 5.213 236 2 25 340.3 0.0493 312 22 1.782 2.597 12.782 10.252 237 2 25 395.9 0.0814 236 17 1.808 10.289 7.381 5.213 238 3 55 340.3 0.0493 330 22 1.833 10.252 12.782 2.597 239 3 55 340.3 0.0493 330 22 1.833 12.782 10.252 2.597 240 2 25 340.3 0.0493 336 22 1.850 2.597 10.252 12.782 241 3 55 395.9 0.0814 255 17 1.879 10.289 7.381 5.213 242 3 55 395.9 0.0814 255 17 1.879 7.381 10.289 5.213 243 2 25 395.9 0.0814 260 17 1.898 10.289 5.213 7.381 244 5 62 395.9 0.0814 272 17 1.941 7.381 10.289 5.213 245 5 62 395.9 0.0814 272 17 1.941 5.213 10.289 7.381 246 4 38 395.9 0.0814 288 17 1.997 5.213 10.289 7.381 247 2 25 395.9 0.0814 296 17 2.025 7.381 5.213 10.289 248 10 63 395.9 0.0814 310 17 2.072 10.289 7.381 5.213 249 4 38 395.9 0.0814 330 17 2.138 5.213 7.381 10.289 250 5 62 395.9 0.0814 367 17 2.255 7.381 5.213 10.289 [Pair 1/250] vol=371.7 ų, spg=69, dims= 6.024 10.252 6.019: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 1-3: * 20 4 69 Fmmm 11.03 8f 4a 8i , vol=371.7 ų 0.979, -3.343, 0.176, 0.013 15.499, 0.975, 0.243, -4.8, 8.8s [best-energy-ok] ID 2-6: * 20 4 69 Fmmm 11.03 8f 4a 8i , vol=371.7 ų 0.979, -3.343, 0.176, 0.013 15.499, 0.975, 0.243, -4.8, 2.0s [best-energy-ok] Metrics: Wr=15.4987, R2=0.9754, Chi2=0.2434, score=-4.7851, accepted=False, E=-3.3427, dE=0.0000 Final refinement results: Wr=15.4987, R2=0.9754, Chi2=0.2434 Best structure saved to 0510/cifs/Match_Au2ErSi2_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 3-3: * 20 4 69 Fmmm 11.03 8i 4a 8f , vol=371.7 ų 0.742, -2.582, 0.128, 0.027 ID 4-4: * 20 4 69 Fmmm 11.03 8i 4a 8f , vol=371.7 ų 0.660, -2.349, 0.086, 0.072 ID 5-5: * 20 4 69 Fmmm 11.03 8i 4a 8f , vol=371.7 ų 0.660, -2.349, 0.086, 0.072 ID 6-6: * 20 4 69 Fmmm 11.03 8i 4a 8f , vol=371.7 ų 0.742, -2.582, 0.128, 0.027 [Pair 2/250] vol=371.7 ų, spg=69, dims= 10.252 6.024 6.019: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 7-3: * 20 4 69 Fmmm 11.03 8f 4a 8i , vol=371.7 ų 0.979, -3.343, 0.176, 0.013 15.499, 0.975, 0.243, -4.8, 1.9s [best-energy-ok] ID 8-6: * 20 4 69 Fmmm 11.03 8f 4a 8i , vol=371.7 ų 0.979, -3.343, 0.176, 0.013 15.499, 0.975, 0.243, -4.8, 2.2s Metrics: Wr=15.4987, R2=0.9754, Chi2=0.2434, score=-4.7851, accepted=False, E=-3.3427, dE=0.0000 Final refinement results: Wr=15.4987, R2=0.9754, Chi2=0.2434 Best structure saved to 0510/cifs/Match_Au2ErSi2_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 9-3: * 20 4 69 Fmmm 11.03 8i 4a 8f , vol=371.7 ų 0.742, -2.582, 0.128, 0.027 ID 10-4: * 20 4 69 Fmmm 11.03 8i 4a 8f , vol=371.7 ų 0.660, -2.349, 0.086, 0.072 ID 11-5: * 20 4 69 Fmmm 11.03 8i 4a 8f , vol=371.7 ų 0.660, -2.349, 0.086, 0.072 ID 12-6: * 20 4 69 Fmmm 11.03 8i 4a 8f , vol=371.7 ų 0.742, -2.582, 0.128, 0.027 [Pair 3/250] vol=371.7 ų, spg=69, dims= 6.024 6.019 10.252: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 13-4: * 20 4 69 Fmmm 11.03 8f 4a 8i , vol=371.7 ų 0.989, -4.917, 0.001, 0.345 3.770, 0.999, 0.014, -0.0, 1.5s [best-energy-ok] ID 14-5: * 20 4 69 Fmmm 11.03 8f 4a 8i , vol=371.7 ų 0.989, -4.918, 0.001, 0.078 3.776, 0.999, 0.014, -0.0, 1.6s ID 15-8: * 20 4 69 Fmmm 11.03 8f 4a 8i , vol=371.7 ų 0.989, -4.918, 0.001, 0.078 3.776, 0.999, 0.014, -0.0, 1.6s ID 16-9: * 20 4 69 Fmmm 11.03 8f 4a 8i , vol=371.7 ų 0.989, -4.917, 0.001, 0.345 3.770, 0.999, 0.014, -0.0, 1.9s Metrics: Wr=3.7703, R2=0.9985, Chi2=0.0144, score=-0.0132, accepted=True, E=-4.9167, dE=0.0009 Early stop: excellent solution found. Final refinement results: Wr=3.7703, R2=0.9985, Chi2=0.0144 Best structure saved to 0510/cifs/Match_Au2ErSi2_69.cif Accepted solution: spg=69, Wr=3.7703, R2=0.9985, Chi2=0.0144, score=-0.0132, E=-4.9167, dE=0.0009, Good fit found early: spg=69, R2=0.9985, Chi2=0.0144, dE_global=0.0009. Stopping search after pair 3/250 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 15.5s 2) Structure inference: 2m 08.9s Total: 11m 24.4s Best solution: spg=69, Wr=3.7703, R2=0.9985, Chi2=0.0144, score=-0.0132, E=-4.9167, dE=0.0009, Return best result in spg=69. Best inferred-SG score observed: -0.0132