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OTi3_163
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaOTi3
Crystal Systemtrigonal
Input SG163
Solved SG163
R20.9982
Chi20.0156
Rwp/Wr4.149
Statusaccepted
Valid Structures10
Candidates1256
Total Time30m 56.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs1012
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
958 3 166 802.8 0.0675 300 12 5.294 5.491 30.747 959 1 63 1192.6 0.1502 140 9 5.324 4.583 8.377 31.063 960 1 38 481.0 0.1337 148 25 5.350 5.159 7.743 12.041 961 1 19 434.1 0.1231 176 25 5.363 10.619 5.318 7.687 962 1 33 434.1 0.1231 176 25 5.363 10.619 5.318 7.687 963 1 33 434.1 0.1231 176 25 5.363 5.318 10.619 7.687 964 1 33 434.1 0.1231 176 25 5.363 5.318 7.687 10.619 965 1 164 452.4 0.2268 150 17 5.369 4.742 23.232 966 1 63 1108.8 0.0355 245 19 5.395 25.039 8.088 5.476 967 1 36 684.7 0.0987 352 9 5.408 2.383 35.526 8.088 968 2 62 434.1 0.1231 182 25 5.454 5.318 10.619 7.687 969 2 62 481.0 0.1040 222 22 5.573 5.159 7.743 12.041 970 1 19 457.0 0.0940 224 26 5.679 5.159 19.539 4.534 971 1 33 457.0 0.0940 224 26 5.679 5.159 19.539 4.534 972 1 33 457.0 0.0940 224 26 5.679 4.534 19.539 5.159 973 1 63 1108.8 0.0209 415 19 5.683 8.088 25.039 5.476 974 2 62 434.1 0.1231 200 25 5.717 5.318 7.687 10.619 975 2 62 434.1 0.1231 200 25 5.717 10.619 7.687 5.318 976 2 63 1007.0 0.1169 221 10 5.832 8.711 5.310 21.768 977 1 62 610.6 0.1078 153 27 5.835 6.513 18.174 5.159 978 1 149 452.4 0.2268 193 17 6.091 4.742 23.232 979 2 165 748.9 0.0537 295 23 6.286 5.967 24.284 980 2 62 457.0 0.0940 278 26 6.327 4.534 5.159 19.539 981 2 165 640.9 0.0889 374 14 6.333 4.712 33.331 982 2 63 1000.3 0.1274 225 11 6.339 8.088 5.159 23.975 983 2 62 457.0 0.0940 284 26 6.395 5.159 4.534 19.539 984 2 63 1007.0 0.1169 266 10 6.398 5.310 8.711 21.768 985 2 165 795.2 0.1000 251 16 6.451 21.398 2.005 986 1 61 1007.0 0.1169 272 10 6.470 5.310 21.768 8.711 987 1 61 1007.0 0.1169 272 10 6.470 8.711 21.768 5.310 988 1 61 1007.0 0.1169 272 10 6.470 21.768 5.310 8.711 989 1 61 1007.0 0.1169 272 10 6.470 21.768 8.711 5.310 990 1 61 1007.0 0.1169 272 10 6.470 5.310 8.711 21.768 991 1 61 1007.0 0.1169 272 10 6.470 8.711 5.310 21.768 992 2 165 617.5 0.0816 305 21 6.569 5.340 25.004 993 1 63 1192.6 0.1502 215 9 6.597 31.063 4.583 8.377 994 2 63 1007.0 0.1169 299 10 6.783 21.768 5.310 8.711 995 2 63 1000.3 0.1274 270 11 6.944 5.159 8.088 23.975 996 1 62 610.6 0.1078 225 27 7.076 18.174 6.513 5.159 997 1 61 1000.3 0.1274 288 11 7.171 5.159 8.088 23.975 998 1 61 1000.3 0.1274 288 11 7.171 5.159 23.975 8.088 999 1 61 1000.3 0.1274 288 11 7.171 8.088 5.159 23.975 1000 1 61 1000.3 0.1274 288 11 7.171 8.088 23.975 5.159 1001 1 61 1000.3 0.1274 288 11 7.171 23.975 5.159 8.088 1002 1 61 1000.3 0.1274 288 11 7.171 23.975 8.088 5.159 1003 1 63 1192.6 0.1502 275 9 7.461 31.063 8.377 4.583 1004 2 63 1007.0 0.1169 362 10 7.464 21.768 8.711 5.310 1005 2 63 1000.3 0.1274 315 11 7.500 23.975 5.159 8.088 1006 2 63 1000.3 0.1274 378 11 8.216 23.975 8.088 5.159 1007 2 63 1007.0 0.1169 539 10 9.107 5.310 21.768 8.711 1008 2 63 1007.0 0.1169 557 10 9.258 8.711 21.768 5.310 1009 1 63 1192.6 0.1502 485 9 9.909 4.583 31.063 8.377 1010 1 63 1192.6 0.1502 505 9 10.111 8.377 31.063 4.583 1011 2 63 1000.3 0.1274 585 11 10.221 5.159 23.975 8.088 1012 2 63 1000.3 0.1274 603 11 10.377 8.088 23.975 5.159 [Pair 1/1012] vol=219.1 ų, spg=194, dims= 5.159 9.508: 1 WP choices. WP #1: spg=194, count=12, dof=1, n_wps=4, wyckoff=[['2c', '2a'], ['6h', '6g']] ID 1-3: * 16 3 194 P63/mmc 4.84 2c 2a 6h 6g , vol=219.1 ų 0.246, -7.456, 0.146, 0.080 ID 2-4: * 16 3 194 P63/mmc 4.84 2c 2a 6h 6g , vol=219.1 ų 0.286, -6.865, 0.052, 0.086 [Pair 2/1012] vol=219.1 ų, spg=163, dims= 5.159 9.508: 1 WP choices. WP #1: spg=163, count=1, dof=3, n_wps=3, wyckoff=[['2c', '2a'], ['12i']] ID 3-1: * 16 5 163 P-31c 4.84 2c 2a 12i , vol=219.1 ų 0.976, -8.511, 0.005, 0.068 4.149, 0.998, 0.016, -0.2, 11.3s [best-energy-ok] ID 4-5: * 16 5 163 P-31c 4.84 2c 2a 12i , vol=219.1 ų 0.436, -7.526, 0.029, 0.027 ID 5-6: * 16 5 163 P-31c 4.84 2c 2a 12i , vol=219.1 ų 0.976, -8.511, 0.005, 0.068 4.149, 0.998, 0.016, -0.2, 2.5s ID 6-18: * 16 5 163 P-31c 4.84 2c 2a 12i , vol=219.1 ų 0.976, -8.511, 0.005, 0.086 4.150, 0.998, 0.016, -0.2, 2.9s Metrics: Wr=4.1490, R2=0.9982, Chi2=0.0156, score=-0.1654, accepted=True, E=-8.5108, dE=0.0001 Final refinement results: Wr=4.1490, R2=0.9982, Chi2=0.0156 Best structure saved to 0510/cifs/Match_OTi3_163.cif Accepted solution: spg=163, Wr=4.1490, R2=0.9982, Chi2=0.0156, score=-0.1654, E=-8.5108, dE=0.0001, Good fit found for spg=163, but skipping early stop because only 6 structures have been explored [Pair 3/1012] vol=109.6 ų, spg=51, dims= 9.506 2.579 4.468: 1 WP choices. WP #1: spg=51, count=2, dof=3, n_wps=4, wyckoff=[['2e'], ['2f', '2e', '2a']] [Pair 4/1012] vol=228.9 ų, spg=65, dims= 8.937 2.694 9.506: 1 WP choices. WP #1: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['4i'], ['4j', '4h', '4e']] [Pair 5/1012] vol=228.9 ų, spg=65, dims= 2.694 8.937 9.506: 1 WP choices. WP #1: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['4i'], ['4j', '4h', '4e']] [Pair 6/1012] vol=219.1 ų, spg=186, dims= 5.159 9.508: 1 WP choices. WP #1: spg=186, count=1, dof=6, n_wps=4, wyckoff=[['2b', '2a'], ['6c', '6c']] ID 7-4: * 16 8 186 P63mc 4.84 2b 2a 6c 6c , vol=219.1 ų 0.403, -7.688, 0.037, 0.064 ID 8-5: * 16 8 186 P63mc 4.84 2b 2a 6c 6c , vol=219.1 ų 0.389, -7.775, 0.011, 0.061 ID 9-7: * 16 8 186 P63mc 4.84 2b 2a 6c 6c , vol=219.1 ų 0.278, -7.729, 0.015, 0.068 ID 10-15: * 16 8 186 P63mc 4.84 2b 2a 6c 6c , vol=219.1 ų 0.400, -7.837, 0.113, 0.070 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 16.5s 2) Structure inference: 17m 40.3s Total: 30m 56.8s Best solution: spg=163, Wr=4.1490, R2=0.9982, Chi2=0.0156, score=-0.1654, E=-8.5108, dE=0.0001, Return best result in spg=163. Best inferred-SG score observed: -0.1654