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B4CrTi_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4CrTi
Crystal Systemhexagonal
Input SG191
Solved SG187
R20.9971
Chi20.0349
Rwp/Wr5.0132
Statusaccepted
Valid Structures10
Candidates143
Total Time6m 53.4s
Search Details
Phase 1 SGs84
Phase 2 Pairs83
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
66 2 167 882.8 0.0472 222 8 8.536 6.142 27.020 67 1 161 882.8 0.0472 234 8 8.764 6.142 27.020 68 1 148 882.8 0.0472 234 8 8.764 6.142 27.020 69 2 159 294.3 0.0600 224 24 9.083 9.051 4.148 70 1 184 597.1 0.0591 228 13 9.711 18.400 2.037 71 2 140 974.4 0.0213 290 17 10.554 13.655 5.226 72 2 167 852.9 0.0745 152 15 11.116 8.727 12.932 73 2 167 891.3 0.0593 178 15 11.227 16.227 3.909 74 1 161 852.9 0.0745 168 15 11.686 8.727 12.932 75 1 148 852.9 0.0745 168 15 11.686 8.727 12.932 76 1 161 1123.4 0.0227 394 13 11.935 6.390 31.769 77 1 184 591.1 0.0566 174 28 11.939 13.826 3.571 78 1 161 891.3 0.0593 210 15 12.194 16.227 3.909 79 1 148 891.3 0.0593 210 15 12.194 16.227 3.909 80 1 161 1182.2 0.0317 252 16 12.347 13.826 7.141 81 2 120 974.4 0.0213 408 17 12.518 13.655 5.226 82 2 140 931.7 0.0560 358 9 12.570 17.292 3.116 83 2 120 931.7 0.0560 484 9 14.616 17.292 3.116 [Pair 1/83] vol=24.2 ų, spg=191, dims= 3.017 3.067: 1 WP choices. WP #1: spg=191, count=26, dof=1, n_wps=3, wyckoff=[['4h'], ['1b'], ['1a']] [Pair 2/83] vol=24.2 ų, spg=174, dims= 3.017 3.067: 1 WP choices. WP #1: spg=174, count=1, dof=2, n_wps=4, wyckoff=[['3k', '1c'], ['1e'], ['1a']] [Pair 3/83] vol=24.2 ų, spg=164, dims= 3.017 3.067: 1 WP choices. WP #1: spg=164, count=3, dof=2, n_wps=4, wyckoff=[['2d', '2d'], ['1b'], ['1a']] [Pair 4/83] vol=24.2 ų, spg=187, dims= 3.017 3.067: 4 WP choices. WP #1: spg=187, count=1, dof=2, n_wps=4, wyckoff=[['2i', '2g'], ['1d'], ['1c']] WP #2: spg=187, count=1, dof=2, n_wps=4, wyckoff=[['2i', '2h'], ['1c'], ['1f']] WP #3: spg=187, count=1, dof=1, n_wps=5, wyckoff=[['2g', '1e', '1d'], ['1f'], ['1c']] WP #4: spg=187, count=2, dof=1, n_wps=4, wyckoff=[['3k', '1a'], ['1e'], ['1c']] [Pair 5/83] vol=24.2 ų, spg=156, dims= 3.017 3.067: 2 WP choices. WP #1: spg=156, count=1, dof=6, n_wps=6, wyckoff=[['1c', '1c', '1b', '1b'], ['1b'], ['1c']] WP #2: spg=156, count=1, dof=6, n_wps=6, wyckoff=[['1c', '1b', '1a', '1a'], ['1c'], ['1b']] [Pair 6/83] vol=48.3 ų, spg=191, dims= 3.017 6.133: 1 WP choices. WP #1: spg=191, count=26, dof=1, n_wps=3, wyckoff=[['4h'], ['1b'], ['1a']] ID 1-3: * 6 3 191 P6/mmm 4.92 4h 1b 1a , vol=48.3 ų 0.909, -8.092, 0.006, 0.064 5.014, 0.997, 0.035, -0.5, 10.1s [best-energy-ok] ID 2-4: * 6 3 191 P6/mmm 4.92 4h 1b 1a , vol=48.3 ų 0.909, -8.092, 0.007, 0.052 5.013, 0.997, 0.035, -0.5, 1.9s [best-energy-ok] ID 3-5: * 6 3 191 P6/mmm 4.92 4h 1b 1a , vol=48.3 ų 0.909, -8.092, 0.007, 0.052 5.013, 0.997, 0.035, -0.5, 1.9s ID 4-6: * 6 3 191 P6/mmm 4.92 4h 1b 1a , vol=48.3 ų 0.909, -8.092, 0.006, 0.064 5.014, 0.997, 0.035, -0.5, 1.9s Metrics: Wr=5.0132, R2=0.9971, Chi2=0.0349, score=-0.5166, accepted=True, E=-8.0917, dE=0.0000 Final refinement results: Wr=5.0132, R2=0.9971, Chi2=0.0349 Best structure saved to 0510/cifs/Match_B4CrTi_191.cif Accepted solution: spg=191, Wr=5.0132, R2=0.9971, Chi2=0.0349, score=-0.5166, E=-8.0917, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 4 structures have been explored [Pair 7/83] vol=48.3 ų, spg=174, dims= 3.017 6.133: 1 WP choices. WP #1: spg=174, count=1, dof=2, n_wps=4, wyckoff=[['3k', '1c'], ['1e'], ['1a']] [Pair 8/83] vol=72.5 ų, spg=191, dims= 5.225 3.067: 2 WP choices. WP #1: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['6i', '2c'], ['1b', '1a'], ['2d']] WP #2: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['6i', '2c'], ['2d'], ['1b', '1a']] [Pair 9/83] vol=48.3 ų, spg=164, dims= 3.017 6.133: 1 WP choices. WP #1: spg=164, count=3, dof=2, n_wps=4, wyckoff=[['2d', '2d'], ['1b'], ['1a']] ID 5-3: * 6 4 164 P-3m1 4.92 2d 2d 1b 1a , vol=48.3 ų 0.909, -8.092, 0.006, 0.064 5.014, 0.997, 0.035, -0.5, 2.5s [best-energy-ok] ID 6-6: * 6 4 164 P-3m1 4.92 2d 2d 1b 1a , vol=48.3 ų 0.909, -8.091, 0.007, 0.098 5.014, 0.997, 0.035, -0.5, 3.0s [best-energy-ok] ID 7-8: * 6 4 164 P-3m1 4.92 2d 2d 1b 1a , vol=48.3 ų 0.909, -8.092, 0.006, 0.064 5.014, 0.997, 0.035, -0.5, 1.9s ID 8-9: * 6 4 164 P-3m1 4.92 2d 2d 1b 1a , vol=48.3 ų 0.909, -8.090, 0.007, 0.214 5.013, 0.997, 0.035, -0.5, 1.8s [best-energy-ok] ID 9-12: * 6 4 164 P-3m1 4.92 2d 2d 1b 1a , vol=48.3 ų 0.909, -8.090, 0.007, 0.214 5.013, 0.997, 0.035, -0.5, 2.0s Metrics: Wr=5.0132, R2=0.9971, Chi2=0.0349, score=-0.5166, accepted=True, E=-8.0899, dE=0.0018 Final refinement results: Wr=5.0132, R2=0.9971, Chi2=0.0349 Best structure saved to 0510/cifs/Match_B4CrTi_164.cif Accepted solution: spg=164, Wr=5.0132, R2=0.9971, Chi2=0.0349, score=-0.5166, E=-8.0899, dE=0.0018, Good fit found for spg=164, but skipping early stop because only 9 structures have been explored [Pair 10/83] vol=96.7 ų, spg=191, dims= 6.034 3.067: 2 WP choices. WP #1: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['6i', '2c'], ['1b', '1a'], ['2d']] WP #2: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['6i', '2c'], ['2d'], ['1b', '1a']] [Pair 11/83] vol=72.5 ų, spg=191, dims= 3.017 9.200: 2 WP choices. WP #1: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['6i', '2c'], ['1b', '1a'], ['2d']] WP #2: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['6i', '2c'], ['2d'], ['1b', '1a']] [Pair 12/83] vol=48.3 ų, spg=187, dims= 3.017 6.133: 4 WP choices. WP #1: spg=187, count=1, dof=2, n_wps=4, wyckoff=[['2i', '2g'], ['1d'], ['1c']] ID 10-3: * 6 4 187 P-6m2 4.92 2i 2g 1d 1c , vol=48.3 ų 0.909, -8.092, 0.006, 0.064 5.014, 0.997, 0.035, -0.5, 1.8s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=5.0141, R2=0.9971, Chi2=0.0349, score=-0.5170, accepted=True, E=-8.0917, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=5.0141, R2=0.9971, Chi2=0.0349 Best structure saved to 0510/cifs/Match_B4CrTi_187.cif Accepted solution: spg=187, Wr=5.0141, R2=0.9971, Chi2=0.0349, score=-0.5170, E=-8.0917, dE=0.0001, Good fit found early: spg=187, R2=0.9971, Chi2=0.0349, dE_global=0.0001. Stopping search after pair 12/83 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 01.6s 2) Structure inference: 2m 51.8s Total: 6m 53.4s Best solution: spg=164, Wr=5.0132, R2=0.9971, Chi2=0.0349, score=-0.5166, E=-8.0899, dE=0.0018, Return best result in spg=164. Best inferred-SG score observed: -0.5166