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C3Ca2HLi_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaC3Ca2HLi
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9975
Chi20.0346
Rwp/Wr4.6237
Statusaccepted
Valid Structures10
Candidates444
Total Time14m 17.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs235
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
173 2 36 634.1 0.0304 402 14 1.891 6.808 13.660 6.818 174 5 62 504.5 0.0443 375 14 1.895 7.552 19.287 3.464 175 2 17 504.5 0.0443 378 14 1.902 19.287 3.464 7.552 176 4 57 479.2 0.0240 406 23 1.903 13.662 2.576 13.614 177 1 60 1016.9 0.0180 231 25 1.937 8.210 19.258 6.432 178 2 36 1016.9 0.0101 546 17 1.970 6.432 19.258 8.210 179 2 65 549.0 0.1393 132 17 2.031 3.463 19.318 8.205 180 2 65 549.0 0.1393 132 17 2.031 19.318 3.463 8.205 181 2 64 899.8 0.0832 282 7 2.062 27.281 2.419 13.636 182 2 64 899.8 0.0832 282 7 2.062 27.281 13.636 2.419 183 2 17 479.2 0.0575 340 16 2.077 13.662 2.576 13.614 184 1 33 549.0 0.0576 210 23 2.078 19.318 3.463 8.205 185 2 64 1016.9 0.0384 252 14 2.082 6.432 19.258 8.210 186 1 109 1024.5 0.0896 128 14 2.091 19.287 2.754 187 2 136 517.5 0.1009 182 18 2.091 13.638 2.782 188 1 60 899.8 0.0832 294 7 2.105 27.281 2.419 13.636 189 1 61 899.8 0.0832 294 7 2.105 27.281 2.419 13.636 190 1 60 899.8 0.0832 294 7 2.105 2.419 13.636 27.281 191 1 61 899.8 0.0832 294 7 2.105 2.419 13.636 27.281 192 1 61 899.8 0.0832 294 7 2.105 13.636 27.281 2.419 193 1 78 517.5 0.0683 196 24 2.130 13.638 2.782 194 1 76 517.5 0.0683 196 24 2.130 13.638 2.782 195 1 60 949.6 0.0298 294 17 2.150 2.542 27.434 13.614 196 2 64 899.8 0.0832 310 7 2.162 13.636 2.419 27.281 197 2 64 899.8 0.0832 310 7 2.162 13.636 27.281 2.419 198 1 36 549.0 0.1456 189 13 2.182 3.463 19.318 8.205 199 4 57 479.2 0.0188 582 26 2.190 13.662 13.614 2.576 200 4 57 504.5 0.0443 503 14 2.194 3.464 19.287 7.552 201 2 64 949.6 0.0452 332 11 2.206 2.542 27.434 13.614 202 2 17 479.2 0.0575 384 16 2.208 13.662 13.614 2.576 203 1 61 949.6 0.0298 294 18 2.210 2.542 27.434 13.614 204 1 61 949.6 0.0298 294 18 2.210 27.434 13.614 2.542 205 1 61 949.6 0.0298 294 18 2.210 13.614 2.542 27.434 206 2 64 899.8 0.0832 332 7 2.237 2.419 13.636 27.281 207 4 57 504.5 0.0443 535 14 2.263 19.287 3.464 7.552 208 1 60 654.9 0.0751 203 20 2.321 3.521 13.616 13.660 209 1 60 654.9 0.0751 203 20 2.321 13.660 3.521 13.616 210 1 61 654.9 0.0754 203 20 2.325 13.616 13.660 3.521 211 1 61 654.9 0.0754 203 20 2.325 3.521 13.616 13.660 212 1 61 654.9 0.0754 203 20 2.325 13.660 3.521 13.616 213 1 60 949.6 0.0329 294 19 2.359 13.614 2.542 27.434 214 5 62 549.0 0.0159 771 24 2.429 8.205 3.463 19.318 215 1 60 949.6 0.0347 294 20 2.470 27.434 13.614 2.542 216 2 36 941.7 0.0164 518 21 2.476 5.063 13.614 13.662 217 5 62 504.5 0.0443 651 14 2.496 19.287 7.552 3.464 218 5 62 504.5 0.0443 651 14 2.496 3.464 7.552 19.287 219 5 62 479.2 0.0232 738 24 2.582 13.662 2.576 13.614 220 1 51 549.0 0.1393 220 17 2.623 3.463 8.205 19.318 221 5 62 504.5 0.0443 743 14 2.667 7.552 3.464 19.287 222 2 36 899.8 0.0832 540 7 2.853 27.281 2.419 13.636 223 2 36 899.8 0.0832 540 7 2.853 27.281 13.636 2.419 224 2 36 654.9 0.0785 498 12 2.911 3.521 13.616 13.660 225 2 30 549.0 0.1393 276 17 2.937 8.205 19.318 3.463 226 4 63 549.0 0.1456 358 13 3.003 3.463 19.318 8.205 227 2 36 899.8 0.0832 652 7 3.135 13.636 2.419 27.281 228 2 36 899.8 0.0832 652 7 3.135 13.636 27.281 2.419 229 4 57 549.0 0.0576 508 23 3.232 3.463 19.318 8.205 230 2 17 549.0 0.1393 344 17 3.279 3.463 8.205 19.318 231 2 36 899.8 0.0832 740 7 3.340 2.419 13.636 27.281 232 2 36 949.6 0.0452 740 12 3.427 2.542 27.434 13.614 233 2 17 549.0 0.1393 408 17 3.571 19.318 8.205 3.463 234 5 62 549.0 0.0576 656 23 3.673 19.318 8.205 3.463 235 2 30 549.0 0.1393 468 17 3.825 8.205 3.463 19.318 [Pair 1/235] vol=175.6 ų, spg=127, dims= 6.819 3.777: 2 WP choices. WP #1: spg=127, count=1, dof=2, n_wps=5, wyckoff=[['4g', '2d'], ['4h'], ['2a'], ['2b']] ID 1-3: * 14 4 127 P4/mbm 2.35 4g 2d 4h 2a 2b , vol=175.6 ų 0.921, -5.003, 0.034, 0.023 7.580, 0.993, 0.093, -1.6, 8.5s [best-energy-ok] ID 2-4: * 14 4 127 P4/mbm 2.35 4g 2d 4h 2a 2b , vol=175.6 ų 0.921, -5.003, 0.034, 0.023 7.580, 0.993, 0.093, -1.6, 2.2s [best-energy-ok] ID 3-5: * 14 4 127 P4/mbm 2.35 4g 2d 4h 2a 2b , vol=175.6 ų 0.923, -5.003, 0.034, 0.020 7.580, 0.993, 0.093, -1.6, 2.3s [best-energy-ok] ID 4-8: * 14 4 127 P4/mbm 2.35 4g 2d 4h 2a 2b , vol=175.6 ų 0.921, -5.003, 0.034, 0.023 7.580, 0.993, 0.093, -1.6, 2.1s ID 5-11: * 14 4 127 P4/mbm 2.35 4g 2d 4h 2a 2b , vol=175.6 ų 0.921, -5.003, 0.034, 0.023 7.580, 0.993, 0.093, -1.6, 2.1s Metrics: Wr=7.5801, R2=0.9933, Chi2=0.0931, score=-1.5607, accepted=True, E=-5.0033, dE=0.0000 Final refinement results: Wr=7.5801, R2=0.9933, Chi2=0.0931 Best structure saved to 0510/cifs/Match_C3Ca2HLi_127.cif Accepted solution: spg=127, Wr=7.5801, R2=0.9933, Chi2=0.0931, score=-1.5607, E=-5.0033, dE=0.0000, Good fit found for spg=127, but skipping early stop because only 5 structures have been explored WP #2: spg=127, count=1, dof=2, n_wps=5, wyckoff=[['4g', '2d'], ['4h'], ['2b'], ['2a']] ID 6-3: * 14 4 127 P4/mbm 2.35 4g 2d 4h 2b 2a , vol=175.6 ų 0.936, -5.488, 0.001, 0.064 4.624, 0.998, 0.035, -0.4, 2.4s [best-energy-ok] ID 7-4: * 14 4 127 P4/mbm 2.35 4g 2d 4h 2b 2a , vol=175.6 ų 0.936, -5.488, 0.001, 0.064 4.624, 0.998, 0.035, -0.4, 2.2s ID 8-5: * 14 4 127 P4/mbm 2.35 4g 2d 4h 2b 2a , vol=175.6 ų 0.936, -5.489, 0.002, 0.037 4.624, 0.998, 0.035, -0.4, 2.0s [best-energy-ok] ID 9-8: * 14 4 127 P4/mbm 2.35 4g 2d 4h 2b 2a , vol=175.6 ų 0.936, -5.488, 0.001, 0.064 4.624, 0.998, 0.035, -0.4, 2.1s ID 10-11: * 14 4 127 P4/mbm 2.35 4g 2d 4h 2b 2a , vol=175.6 ų 0.936, -5.488, 0.001, 0.064 4.624, 0.998, 0.035, -0.4, 2.4s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=4.6237, R2=0.9975, Chi2=0.0346, score=-0.3602, accepted=True, E=-5.4886, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.6237, R2=0.9975, Chi2=0.0346 Best structure saved to 0510/cifs/Match_C3Ca2HLi_127.cif Accepted solution: spg=127, Wr=4.6237, R2=0.9975, Chi2=0.0346, score=-0.3602, E=-5.4886, dE=0.0000, Good fit found early: spg=127, R2=0.9975, Chi2=0.0346, dE_global=0.0000. Stopping search after pair 1/235 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 35.9s 2) Structure inference: 1m 41.3s Total: 14m 17.3s Best solution: spg=127, Wr=4.6237, R2=0.9975, Chi2=0.0346, score=-0.3602, E=-5.4886, dE=0.0000, Return best result in spg=127. Best inferred-SG score observed: -0.3602