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CoHf4P_124
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCoHf4P
Crystal Systemtetragonal
Input SG124
Solved SG124
R20.9983
Chi20.0162
Rwp/Wr4.0414
Statusaccepted
Valid Structures18
Candidates438
Total Time11m 42.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs218
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
163 2 52 454.2 0.0547 132 13 1.079 12.724 12.776 2.794 164 2 51 660.9 0.0098 232 21 1.087 12.717 6.362 8.168 165 2 36 454.2 0.0560 266 6 1.093 2.794 12.724 12.776 166 7 65 454.2 0.0557 198 9 1.125 12.724 2.794 12.776 167 1 31 391.4 0.0140 264 26 1.139 6.362 19.076 3.225 168 1 40 883.4 0.0111 194 19 1.153 12.717 5.459 12.724 169 3 64 883.4 0.0111 243 15 1.154 12.724 5.459 12.717 170 3 60 454.2 0.0547 164 12 1.159 12.724 2.794 12.776 171 5 62 441.7 0.0108 382 20 1.159 12.724 12.717 2.730 172 2 51 660.9 0.0098 264 21 1.159 8.168 6.362 12.717 173 3 38 454.2 0.0557 218 9 1.180 12.776 12.724 2.794 174 6 63 454.2 0.0560 318 6 1.195 2.794 12.724 12.776 175 1 31 391.4 0.0140 300 26 1.214 3.225 19.076 6.362 176 2 65 883.4 0.0111 180 23 1.216 12.724 5.459 12.717 177 5 62 441.7 0.0108 562 15 1.227 12.724 2.730 12.717 178 2 65 883.4 0.0111 194 23 1.263 5.459 12.724 12.717 179 2 18 391.4 0.0139 304 28 1.266 3.225 19.076 6.362 180 2 31 206.8 0.1042 200 16 1.278 2.403 7.728 11.136 181 1 31 468.6 0.0203 300 18 1.295 2.730 13.492 12.724 182 4 57 391.4 0.0142 386 23 1.308 6.362 19.076 3.225 183 1 55 454.2 0.0545 144 18 1.311 12.724 12.776 2.794 184 2 18 468.6 0.0166 322 21 1.330 2.730 12.724 13.492 185 3 60 454.2 0.0545 204 13 1.339 12.724 12.776 2.794 186 2 18 391.4 0.0140 356 27 1.347 6.362 3.225 19.076 187 1 29 454.2 0.0545 156 19 1.400 12.776 12.724 2.794 188 3 38 454.2 0.0557 308 9 1.403 12.776 2.794 12.724 189 6 63 454.2 0.0554 288 10 1.420 12.724 12.776 2.794 190 7 65 454.2 0.0557 358 9 1.513 2.794 12.724 12.776 191 3 40 454.2 0.0554 342 10 1.548 2.794 12.724 12.776 192 2 51 600.5 0.0202 360 18 1.601 13.711 2.295 19.086 193 7 65 454.2 0.0554 328 12 1.648 12.724 12.776 2.794 194 3 38 454.2 0.0554 358 12 1.722 2.794 12.724 12.776 195 2 63 1325.1 0.0114 312 18 1.761 12.717 8.189 12.724 196 1 21 904.8 0.0426 136 23 1.832 17.999 5.589 8.995 197 2 51 648.1 0.0327 284 19 1.840 26.998 2.669 8.995 198 1 21 850.7 0.0386 156 24 1.867 5.338 25.053 6.362 199 2 63 1325.1 0.0114 360 18 1.892 8.189 12.717 12.724 200 4 57 454.2 0.0545 392 19 2.219 12.724 12.776 2.794 201 1 40 904.8 0.0427 236 21 2.312 8.995 17.999 5.589 202 1 55 904.8 0.0426 222 23 2.340 17.999 5.589 8.995 203 1 55 904.8 0.0426 222 23 2.340 5.589 17.999 8.995 204 2 65 904.8 0.0426 230 23 2.382 17.999 5.589 8.995 205 2 51 648.1 0.0323 428 23 2.461 8.995 2.669 26.998 206 2 65 904.8 0.0426 254 23 2.503 5.589 17.999 8.995 207 2 63 1355.6 0.0167 398 21 2.524 5.557 12.724 19.172 208 1 55 850.7 0.0386 288 24 2.536 5.338 25.053 6.362 209 1 55 850.7 0.0386 288 24 2.536 25.053 5.338 6.362 210 2 65 850.7 0.0386 310 24 2.631 25.053 5.338 6.362 211 2 65 850.7 0.0386 350 24 2.796 5.338 25.053 6.362 212 2 63 1307.9 0.0260 376 20 2.810 23.123 11.270 5.019 213 3 64 904.8 0.0539 358 17 2.828 5.589 17.999 8.995 214 2 59 904.8 0.0426 358 23 2.972 17.999 5.589 8.995 215 2 59 850.7 0.0386 406 24 3.011 25.053 5.338 6.362 216 2 59 904.8 0.0426 382 23 3.070 5.589 17.999 8.995 217 2 59 850.7 0.0386 446 24 3.156 5.338 25.053 6.362 218 2 63 1307.9 0.0260 520 20 3.304 11.270 23.123 5.019 [Pair 1/218] vol=215.7 ų, spg=123, dims= 6.357 5.337: 1 WP choices. WP #1: spg=123, count=3, dof=2, n_wps=3, wyckoff=[['2e'], ['8s'], ['2f']] [Pair 2/218] vol=215.7 ų, spg=131, dims= 6.357 5.337: 2 WP choices. WP #1: spg=131, count=1, dof=2, n_wps=3, wyckoff=[['2a'], ['8q'], ['2c']] ID 1-3: * 12 4 131 P42/mmc 12.38 2a 8q 2c , vol=215.7 ų 0.332, -8.247, 0.106, 0.033 ID 2-4: * 12 4 131 P42/mmc 12.38 2a 8q 2c , vol=215.7 ų 0.332, -8.247, 0.106, 0.059 ID 3-5: * 12 4 131 P42/mmc 12.38 2a 8q 2c , vol=215.7 ų 0.332, -8.247, 0.106, 0.007 ID 4-8: * 12 4 131 P42/mmc 12.38 2a 8q 2c , vol=215.7 ų 0.332, -8.247, 0.106, 0.033 ID 5-11: * 12 4 131 P42/mmc 12.38 2a 8q 2c , vol=215.7 ų 0.332, -8.247, 0.106, 0.059 WP #2: spg=131, count=1, dof=2, n_wps=3, wyckoff=[['2c'], ['8q'], ['2a']] ID 6-3: * 12 4 131 P42/mmc 12.38 2c 8q 2a , vol=215.7 ų 0.369, -8.276, 0.105, 0.089 ID 7-4: * 12 4 131 P42/mmc 12.38 2c 8q 2a , vol=215.7 ų 0.373, -8.276, 0.103, 0.034 ID 8-5: * 12 4 131 P42/mmc 12.38 2c 8q 2a , vol=215.7 ų 0.374, -8.276, 0.103, 0.060 ID 9-8: * 12 4 131 P42/mmc 12.38 2c 8q 2a , vol=215.7 ų 0.369, -8.276, 0.105, 0.089 ID 10-11: * 12 4 131 P42/mmc 12.38 2c 8q 2a , vol=215.7 ų 0.373, -8.276, 0.103, 0.034 [Pair 3/218] vol=215.7 ų, spg=124, dims= 6.357 5.337: 3 WP choices. WP #1: spg=124, count=1, dof=2, n_wps=3, wyckoff=[['2c'], ['8m'], ['2b']] ID 11-3: * 12 4 124 P4/mcc 12.38 2c 8m 2b , vol=215.7 ų 0.294, -8.224, 0.208, 0.058 ID 12-4: * 12 4 124 P4/mcc 12.38 2c 8m 2b , vol=215.7 ų 0.294, -8.224, 0.207, 0.021 ID 13-5: * 12 4 124 P4/mcc 12.38 2c 8m 2b , vol=215.7 ų 0.976, -9.104, 0.070, 0.047 4.041, 0.998, 0.016, -0.1, 10.2s [best-energy-ok] ID 14-6: * 12 4 124 P4/mcc 12.38 2c 8m 2b , vol=215.7 ų 0.229, -7.418, 0.247, 0.029 ID 15-8: * 12 4 124 P4/mcc 12.38 2c 8m 2b , vol=215.7 ų 0.294, -8.224, 0.208, 0.058 ID 16-9: * 12 4 124 P4/mcc 12.38 2c 8m 2b , vol=215.7 ų 0.229, -7.417, 0.248, 0.084 ID 17-11: * 12 4 124 P4/mcc 12.38 2c 8m 2b , vol=215.7 ų 0.294, -8.224, 0.207, 0.021 ID 18-12: * 12 4 124 P4/mcc 12.38 2c 8m 2b , vol=215.7 ų 0.229, -7.417, 0.248, 0.084 Metrics: Wr=4.0414, R2=0.9983, Chi2=0.0162, score=-0.1223, accepted=True, E=-9.1039, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.0414, R2=0.9983, Chi2=0.0162 Best structure saved to 0510/cifs/Match_CoHf4P_124.cif Accepted solution: spg=124, Wr=4.0414, R2=0.9983, Chi2=0.0162, score=-0.1223, E=-9.1039, dE=0.0000, Good fit found early: spg=124, R2=0.9983, Chi2=0.0162, dE_global=0.0000. Stopping search after pair 3/218 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 40.6s 2) Structure inference: 2m 01.4s Total: 11m 42.1s Best solution: spg=124, Wr=4.0414, R2=0.9983, Chi2=0.0162, score=-0.1223, E=-9.1039, dE=0.0000, Return best result in spg=124. Best inferred-SG score observed: -0.1223