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B3Ru12U4_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB3Ru12U4
Crystal Systemtetragonal
Input SG123
Solved SG83
R20.9987
Chi20.0127
Rwp/Wr3.5989
Statusaccepted
Valid Structures15
Candidates41
Total Time57m 58.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs41
Refined Structures8
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview
16 1 141 1132.7 0.0003 104 17 0.175 8.314 16.385 17 1 122 1132.7 0.0003 128 17 0.194 8.314 16.385 18 1 64 1134.1 0.0009 136 9 0.231 8.198 8.320 16.626 19 1 64 1134.1 0.0009 136 9 0.231 16.626 8.198 8.320 20 1 64 1134.1 0.0009 144 9 0.237 8.198 16.626 8.320 21 1 63 1134.1 0.0009 152 9 0.244 16.626 8.198 8.320 22 1 63 1134.1 0.0009 224 9 0.296 8.198 8.320 16.626 23 1 63 1134.1 0.0009 232 9 0.301 8.198 16.626 8.320 24 1 64 1134.9 0.0048 128 12 0.508 11.761 8.198 11.770 25 1 64 1134.9 0.0048 131 12 0.514 8.198 11.761 11.770 26 1 64 1134.9 0.0048 131 12 0.514 11.761 11.770 8.198 27 1 63 1134.9 0.0048 179 12 0.601 11.761 8.198 11.770 28 1 63 1134.9 0.0048 182 12 0.606 11.761 11.770 8.198 29 1 63 1134.9 0.0048 209 12 0.650 8.198 11.761 11.770 30 1 63 1212.6 0.0326 122 9 0.969 25.174 5.881 8.191 31 1 63 1212.6 0.0326 125 9 0.981 25.174 8.191 5.881 32 1 64 1212.6 0.0326 157 9 1.099 8.191 5.881 25.174 33 1 64 1212.6 0.0326 157 9 1.099 25.174 5.881 8.191 34 1 64 1212.6 0.0326 160 9 1.109 5.881 8.191 25.174 35 1 64 1212.6 0.0326 160 9 1.109 25.174 8.191 5.881 36 1 64 1212.6 0.0326 177 9 1.167 8.191 25.174 5.881 37 1 64 1212.6 0.0326 177 9 1.167 5.881 25.174 8.191 38 1 63 1212.6 0.0326 275 9 1.454 8.191 5.881 25.174 39 1 63 1212.6 0.0326 295 9 1.506 8.191 25.174 5.881 40 1 63 1212.6 0.0326 305 9 1.532 5.881 8.191 25.174 41 1 63 1212.6 0.0326 322 9 1.574 5.881 25.174 8.191 [Pair 1/41] vol=141.6 ų, spg=123, dims= 5.879 4.096: 1 WP choices. WP #1: spg=123, count=2, dof=6, n_wps=9, wyckoff=[['2h', '1d'], ['4i', '2h', '2h', '2f', '2e'], ['2g', '2g']] [Pair 2/41] vol=141.6 ų, spg=83, dims= 5.879 4.096: 1 WP choices. WP #1: spg=83, count=1, dof=7, n_wps=8, wyckoff=[['1d', '1b', '1a'], ['4k', '4j', '2h', '2g'], ['4i']] [Pair 3/41] vol=141.6 ų, spg=83, dims= 4.157 8.193: 1 WP choices. WP #1: spg=83, count=1, dof=7, n_wps=8, wyckoff=[['1d', '1b', '1a'], ['4k', '4j', '2h', '2g'], ['4i']] [Pair 4/41] vol=141.6 ų, spg=123, dims= 4.157 8.193: 1 WP choices. WP #1: spg=123, count=2, dof=6, n_wps=9, wyckoff=[['2h', '1d'], ['4i', '2h', '2h', '2f', '2e'], ['2g', '2g']] ID 1-49: * 19 8 123 P4/mmm 25.77 2h 1d 4i 2h 2h 2f 2e 2g 2g , vol=141.6 ų nan, -3.186, 0.000, 0.000 [Pair 5/41] vol=283.2 ų, spg=123, dims= 8.314 4.096: 1 WP choices. WP #1: spg=123, count=2, dof=6, n_wps=9, wyckoff=[['2h', '1d'], ['4i', '2h', '2h', '2f', '2e'], ['2g', '2g']] [Pair 6/41] vol=354.0 ų, spg=123, dims= 9.296 4.096: 1 WP choices. WP #1: spg=123, count=2, dof=6, n_wps=9, wyckoff=[['2h', '1d'], ['4i', '2h', '2h', '2f', '2e'], ['2g', '2g']] [Pair 7/41] vol=283.2 ų, spg=83, dims= 8.314 4.096: 1 WP choices. WP #1: spg=83, count=1, dof=7, n_wps=8, wyckoff=[['1d', '1b', '1a'], ['4k', '4j', '2h', '2g'], ['4i']] [Pair 8/41] vol=566.3 ų, spg=139, dims= 8.314 8.193: 1 WP choices. WP #1: spg=139, count=1, dof=6, n_wps=9, wyckoff=[['4e', '2b'], ['8g', '4e', '4e', '4d', '4c'], ['4e', '4e']] [Pair 9/41] vol=212.4 ų, spg=83, dims= 4.158 12.287: 1 WP choices. WP #1: spg=83, count=1, dof=7, n_wps=8, wyckoff=[['1d', '1b', '1a'], ['4k', '4j', '2h', '2g'], ['4i']] [Pair 10/41] vol=354.0 ų, spg=83, dims= 9.296 4.096: 1 WP choices. WP #1: spg=83, count=1, dof=7, n_wps=8, wyckoff=[['1d', '1b', '1a'], ['4k', '4j', '2h', '2g'], ['4i']] [Pair 11/41] vol=212.4 ų, spg=123, dims= 4.158 12.287: 1 WP choices. WP #1: spg=123, count=2, dof=6, n_wps=9, wyckoff=[['2h', '1d'], ['4i', '2h', '2h', '2f', '2e'], ['2g', '2g']] [Pair 12/41] vol=566.4 ų, spg=139, dims= 5.879 16.385: 1 WP choices. WP #1: spg=139, count=1, dof=6, n_wps=9, wyckoff=[['4e', '2b'], ['8g', '4e', '4e', '4d', '4c'], ['4e', '4e']] ID 2-23: * 38 8 139 I4/mmm 12.89 4e 2b 8g 4e 4e 4d 4c 4e 4e , vol=566.4 ų 0.333, 1.339, 0.270, 0.098 [Pair 13/41] vol=283.3 ų, spg=83, dims= 5.881 8.191: 1 WP choices. WP #1: spg=83, count=1, dof=7, n_wps=8, wyckoff=[['1d', '1b', '1a'], ['4k', '4j', '2h', '2g'], ['4i']] ID 3-3: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.978, -9.689, 0.005, 0.077 20.058, 0.959, 0.393, -6.7, 14.2s [best-energy-ok] ID 4-5: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.976, -9.701, 0.002, 0.076 3.599, 0.999, 0.013, 0.1, 6.2s [best-energy-ok] ID 5-9: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.976, -9.701, 0.003, 0.097 3.605, 0.999, 0.013, 0.1, 5.9s Refinement failed; continuing search without refined metrics. ID 6-11: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.852, -9.121, 0.112, 0.092 [refine-failed] ID 7-16: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.498, -8.306, 0.294, 0.094 Refinement failed; continuing search without refined metrics. ID 8-18: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.882, -9.080, 0.123, 0.082 [refine-failed] Refinement failed; continuing search without refined metrics. ID 9-19: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.883, -9.080, 0.123, 0.088 [refine-failed] ID 10-20: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.977, -9.701, 0.003, 0.043 3.606, 0.999, 0.013, 0.1, 14.4s ID 11-25: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.979, -9.701, 0.003, 0.096 3.624, 0.999, 0.013, 0.0, 6.1s ID 12-32: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.977, -9.701, 0.003, 0.081 3.630, 0.999, 0.013, 0.0, 5.5s Refinement failed; continuing search without refined metrics. ID 13-36: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.852, -9.121, 0.112, 0.098 [refine-failed] ID 14-37: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.977, -9.701, 0.003, 0.098 18.524, 0.965, 0.335, -6.0, 13.2s ID 15-38: * 19 9 83 P4/m 12.88 1d 1b 1a 4k 4j 2h 2g 4i , vol=283.3 ų 0.978, -9.701, 0.003, 0.069 3.620, 0.999, 0.013, 0.0, 6.5s Metrics: Wr=3.5989, R2=0.9987, Chi2=0.0127, score=0.0559, accepted=True, E=-9.7006, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=3.5989, R2=0.9987, Chi2=0.0127 Best structure saved to 0510/cifs/Match_B3Ru12U4_83.cif Accepted solution: spg=83, Wr=3.5989, R2=0.9987, Chi2=0.0127, score=0.0559, E=-9.7006, dE=0.0004, Good fit found early: spg=83, R2=0.9987, Chi2=0.0127, dE_global=0.0004. Stopping search after pair 13/41 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 33.9s 2) Structure inference: 54m 24.8s Total: 57m 58.7s Best solution: spg=83, Wr=3.5989, R2=0.9987, Chi2=0.0127, score=0.0559, E=-9.7006, dE=0.0004, Return best result in spg=83. Best inferred-SG score observed: 0.0559