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CLi2O3_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCLi2O3
Crystal Systemhexagonal
Input SG193
Solved SG185
R20.9933
Chi20.1082
Rwp/Wr7.8209
Statusaccepted
Valid Structures10
Candidates2943
Total Time15m 02.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs1320
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1271 6 38 280.7 0.0538 744 18 11.053 5.384 4.273 12.200 1272 6 38 258.2 0.0976 882 10 11.146 2.239 8.066 14.296 1273 6 62 280.7 0.0525 500 29 11.281 12.200 4.273 5.384 1274 1 175 767.6 0.0291 286 30 11.330 13.947 4.557 1275 1 110 1008.3 0.1281 174 11 11.393 11.407 7.749 1276 4 36 620.8 0.0379 903 9 11.417 5.384 14.296 8.065 1277 4 36 620.8 0.0379 903 9 11.417 5.384 8.065 14.296 1278 1 148 1306.5 0.0404 318 12 11.496 21.341 3.313 1279 3 63 516.4 0.0976 268 19 11.716 14.296 8.066 4.478 1280 3 62 480.0 0.1318 444 10 12.160 8.066 8.654 6.877 1281 3 62 480.0 0.1318 444 10 12.160 8.654 8.066 6.877 1282 3 62 480.0 0.1318 444 10 12.160 6.877 8.066 8.654 1283 3 62 480.0 0.1318 444 10 12.160 6.877 8.654 8.066 1284 1 166 1125.8 0.1881 127 12 12.484 13.971 6.660 1285 1 159 473.9 0.1842 210 18 12.487 5.203 20.218 1286 3 62 377.0 0.0863 486 18 12.507 12.200 7.231 4.273 1287 3 63 516.4 0.0976 322 18 12.517 8.066 14.296 4.478 1288 4 38 377.0 0.0863 492 18 12.584 7.231 12.200 4.273 1289 3 62 480.0 0.1318 476 10 12.591 8.066 6.877 8.654 1290 3 62 480.0 0.1318 476 10 12.591 8.654 6.877 8.066 1291 1 166 1150.6 0.1765 159 10 12.662 21.341 2.917 1292 3 62 420.0 0.0800 438 21 13.087 9.280 10.107 4.478 1293 3 62 377.0 0.0863 534 18 13.110 7.231 4.273 12.200 1294 3 62 420.0 0.0800 454 21 13.324 10.107 9.280 4.478 1295 1 110 1041.9 0.1127 222 13 13.422 17.111 3.559 1296 4 38 480.0 0.1318 548 10 13.510 8.066 8.654 6.877 1297 4 38 480.0 0.1318 548 10 13.510 8.654 8.066 6.877 1298 2 38 516.4 0.0976 330 22 13.942 4.478 14.296 8.066 1299 1 175 510.1 0.2283 132 29 14.063 6.977 12.099 1300 4 38 480.0 0.1318 600 10 14.136 6.877 8.066 8.654 1301 4 38 480.0 0.1318 600 10 14.136 6.877 8.654 8.066 1302 4 38 480.0 0.1318 612 10 14.277 8.066 6.877 8.654 1303 4 38 480.0 0.1318 612 10 14.277 8.654 6.877 8.066 1304 4 36 480.0 0.1318 618 10 14.347 8.066 8.654 6.877 1305 4 36 480.0 0.1318 618 10 14.347 8.066 6.877 8.654 1306 4 36 480.0 0.1318 618 10 14.347 8.654 8.066 6.877 1307 4 36 480.0 0.1318 618 10 14.347 8.654 6.877 8.066 1308 4 36 480.0 0.1318 678 10 15.027 6.877 8.066 8.654 1309 4 36 480.0 0.1318 678 10 15.027 6.877 8.654 8.066 1310 1 159 510.1 0.2283 156 29 15.288 6.977 12.099 1311 4 38 377.0 0.0863 748 18 15.516 7.231 4.273 12.200 1312 4 36 377.0 0.0863 777 18 15.814 4.273 12.200 7.231 1313 1 175 890.8 0.0602 352 23 15.928 16.132 3.952 1314 2 38 516.4 0.0976 450 22 16.281 4.478 8.066 14.296 1315 1 148 1125.8 0.1881 230 12 16.800 13.971 6.660 1316 4 36 516.4 0.0976 594 19 17.443 14.296 8.066 4.478 1317 1 148 1150.6 0.1765 310 10 17.680 21.341 2.917 1318 1 175 563.0 0.1805 286 24 18.070 13.971 3.330 1319 1 88 1079.5 0.2114 174 18 18.126 8.921 13.564 1320 4 36 516.4 0.0976 774 18 19.407 8.066 14.296 4.478 [Pair 1/1320] vol=101.0 ų, spg=191, dims= 4.654 5.384: 1 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['3g', '1b'], ['6l']] [Pair 2/1320] vol=101.0 ų, spg=193, dims= 4.654 5.384: 2 WP choices. WP #1: spg=193, count=1, dof=1, n_wps=3, wyckoff=[['2b'], ['4d'], ['6g']] ID 1-1: * 12 3 193 P63/mcm 2.43 2b 4d 6g , vol=101.0 ų 0.474, -4.045, 0.038, 0.000 76.273, 0.363, 10.287, -32.0, 12.9s [best-energy-ok] ID 2-3: * 12 3 193 P63/mcm 2.43 2b 4d 6g , vol=101.0 ų 0.546, -4.829, 0.088, 0.095 30.260, 0.900, 1.619, -11.1, 6.3s [best-energy-ok] ID 3-4: * 12 3 193 P63/mcm 2.43 2b 4d 6g , vol=101.0 ų 0.546, -4.829, 0.088, 0.095 30.260, 0.900, 1.619, -11.1, 6.0s Metrics: Wr=30.2605, R2=0.8998, Chi2=1.6193, score=-11.0783, accepted=False, E=-4.8287, dE=0.0000 Final refinement results: Wr=30.2605, R2=0.8998, Chi2=1.6193 Best structure saved to 0510/cifs/Match_CLi2O3_193.cif WP #2: spg=193, count=1, dof=1, n_wps=3, wyckoff=[['2a'], ['4d'], ['6g']] ID 4-1: * 12 3 193 P63/mcm 2.43 2a 4d 6g , vol=101.0 ų 0.396, -4.202, 0.034, 0.000 75.194, 0.381, 9.998, -31.5, 2.8s ID 5-3: * 12 3 193 P63/mcm 2.43 2a 4d 6g , vol=101.0 ų 0.619, -6.485, 0.003, 0.083 7.821, 0.993, 0.108, -1.7, 1.7s [best-energy-ok] ID 6-4: * 12 3 193 P63/mcm 2.43 2a 4d 6g , vol=101.0 ų 0.619, -6.485, 0.003, 0.083 7.821, 0.993, 0.108, -1.7, 1.8s Metrics: Wr=7.8209, R2=0.9933, Chi2=0.1082, score=-1.6600, accepted=True, E=-6.4849, dE=0.0000 Final refinement results: Wr=7.8209, R2=0.9933, Chi2=0.1082 Best structure saved to 0510/cifs/Match_CLi2O3_193.cif Accepted solution: spg=193, Wr=7.8209, R2=0.9933, Chi2=0.1082, score=-1.6600, E=-6.4849, dE=0.0000, Good fit found for spg=193, but skipping early stop because only 6 structures have been explored [Pair 3/1320] vol=101.2 ų, spg=191, dims= 2.691 16.132: 1 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['3g', '1b'], ['6l']] [Pair 4/1320] vol=101.0 ų, spg=185, dims= 4.654 5.384: 1 WP choices. WP #1: spg=185, count=1, dof=4, n_wps=3, wyckoff=[['2a'], ['4b'], ['6c']] ID 7-2: * 12 6 185 P63cm 2.43 2a 4b 6c , vol=101.0 ų 0.396, -4.202, 0.034, 0.097 74.820, 0.387, 9.899, -31.3, 2.9s ID 8-3: * 12 6 185 P63cm 2.43 2a 4b 6c , vol=101.0 ų 0.474, -4.045, 0.038, 0.097 76.229, 0.364, 10.276, -32.0, 6.6s ID 9-4: * 12 6 185 P63cm 2.43 2a 4b 6c , vol=101.0 ų 0.619, -6.484, 0.006, 0.089 8.104, 0.993, 0.116, -1.8, 1.8s [best-energy-ok] ID 10-5: * 12 6 185 P63cm 2.43 2a 4b 6c , vol=101.0 ų 0.619, -6.483, 0.003, 0.083 7.827, 0.993, 0.108, -1.7, 1.8s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=7.8275, R2=0.9933, Chi2=0.1083, score=-1.6627, accepted=True, E=-6.4833, dE=0.0016 Early stop: excellent solution found. Final refinement results: Wr=7.8275, R2=0.9933, Chi2=0.1083 Best structure saved to 0510/cifs/Match_CLi2O3_185.cif Accepted solution: spg=185, Wr=7.8275, R2=0.9933, Chi2=0.1083, score=-1.6627, E=-6.4833, dE=0.0016, Good fit found early: spg=185, R2=0.9933, Chi2=0.1083, dE_global=0.0016. Stopping search after pair 4/1320 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 59.8s 2) Structure inference: 2m 02.2s Total: 15m 02.0s Best solution: spg=193, Wr=7.8209, R2=0.9933, Chi2=0.1082, score=-1.6600, E=-6.4849, dE=0.0000, Return best result in spg=193. Best inferred-SG score observed: -1.6600