Back to search page
Br3Mo_59
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaBr3Mo
Crystal Systemorthorhombic
Input SG59
Solved SG52
R20.9987
Chi20.019
Rwp/Wr3.5767
Statusaccepted
Valid Structures55
Candidates1018
Total Time21m 28.3s
Search Details
Phase 1 SGs120
Phase 2 Pairs706
Refined Structures36
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
691 3 62 1213.8 0.0581 472 20 2.053 6.791 14.127 12.652 692 3 62 1132.2 0.0505 496 23 2.054 6.121 12.652 14.621 693 3 62 1132.2 0.0505 496 23 2.054 14.621 12.652 6.121 694 1 33 1248.8 0.0794 304 24 2.065 5.510 25.303 8.957 695 1 19 1248.8 0.0794 304 24 2.065 5.510 25.303 8.957 696 1 33 1248.8 0.0794 304 24 2.065 5.510 8.957 25.303 697 1 33 1248.8 0.0794 304 24 2.065 8.957 25.303 5.510 698 1 33 1248.8 0.0794 304 24 2.065 25.303 8.957 5.510 699 3 62 1132.2 0.0505 568 23 2.198 12.652 6.121 14.621 700 3 62 1213.8 0.0581 568 20 2.252 14.127 6.791 12.652 701 3 62 1248.8 0.0794 460 24 2.540 5.510 25.303 8.957 702 3 62 1405.8 0.0457 736 22 2.622 27.186 7.147 7.236 703 3 62 1405.8 0.0457 736 22 2.622 7.147 7.236 27.186 704 3 62 1248.8 0.0794 664 24 3.052 5.510 8.957 25.303 705 3 62 1248.8 0.0794 700 24 3.134 25.303 5.510 8.957 706 3 62 1248.8 0.0794 700 24 3.134 8.957 5.510 25.303 [Pair 1/706] vol=565.7 ų, spg=65, dims= 12.681 7.288 6.121: 1 WP choices. WP #1: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['4j', '4h', '4e'], ['4i']] ID 1-4: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.616, -2.865, 0.041, 0.024 ID 2-5: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.805, -3.275, 0.025, 0.075 51.891, 0.723, 4.007, -20.5, 14.9s [best-energy-ok] ID 3-6: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.722, -3.170, 0.013, 0.078 71.853, 0.470, 7.682, -29.6, 4.8s ID 4-13: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.697, -3.157, 0.044, 0.132 ID 5-15: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.805, -3.061, 0.015, 0.105 54.999, 0.689, 4.501, -21.9, 7.8s ID 6-17: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.758, -2.960, 0.029, 0.247 57.616, 0.659, 4.939, -23.0, 9.8s ID 7-19: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.796, -3.061, 0.015, 0.099 58.070, 0.654, 5.018, -23.3, 15.0s ID 8-20: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.695, -3.155, 0.045, 0.099 ID 9-22: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.612, -3.141, 0.040, 0.094 ID 10-23: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.612, -3.141, 0.040, 0.094 Metrics: Wr=51.8912, R2=0.7234, Chi2=4.0066, score=-20.4727, accepted=False, E=-3.2750, dE=0.0000 Final refinement results: Wr=51.8912, R2=0.7234, Chi2=4.0066 Best structure saved to 0510/cifs/Match_Br3Mo_65.cif [Pair 2/706] vol=565.7 ų, spg=65, dims= 7.288 12.681 6.121: 1 WP choices. WP #1: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['4j', '4h', '4e'], ['4i']] ID 11-3: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.661, -3.475, 0.019, 0.471 ID 12-4: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.668, -3.638, 0.015, 0.136 ID 13-5: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.603, -3.299, 0.005, 0.161 ID 14-6: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.665, -3.638, 0.016, 0.063 ID 15-9: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.664, -3.638, 0.016, 0.086 ID 16-10: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.654, -3.634, 0.018, 0.391 ID 17-20: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.673, -3.637, 0.014, 0.255 ID 18-22: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.626, -3.283, 0.009, 0.279 ID 19-23: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.659, -3.271, 0.009, 0.422 ID 20-28: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.668, -3.638, 0.015, 0.136 ID 21-30: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.662, -3.638, 0.017, 0.077 ID 22-31: * 16 6 65 Cmmm 3.94 4j 4h 4e 4i , vol=565.7 ų 0.663, -3.638, 0.017, 0.059 [Pair 3/706] vol=565.7 ų, spg=52, dims= 7.288 6.121 12.681: 1 WP choices. WP #1: spg=52, count=1, dof=5, n_wps=3, wyckoff=[['8e', '4d'], ['4c']] ID 23-1: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.815, -4.322, 0.017, 0.098 65.610, 0.558, 6.405, -26.7, 3.4s [best-energy-ok] ID 24-2: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.820, -4.323, 0.018, 0.068 64.709, 0.570, 6.230, -26.3, 2.8s [best-energy-ok] ID 25-3: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.825, -4.323, 0.018, 0.053 63.931, 0.580, 6.081, -25.9, 3.3s [best-energy-ok] ID 26-4: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.508, 0.002, 0.074 3.580, 0.999, 0.019, 0.1, 4.5s [best-energy-ok] ID 27-5: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.826, -4.323, 0.019, 0.050 63.692, 0.583, 6.036, -25.8, 2.8s ID 28-9: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.508, 0.002, 0.081 3.579, 0.999, 0.019, 0.1, 4.6s [best-energy-ok] ID 29-10: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.825, -4.323, 0.018, 0.073 63.910, 0.580, 6.078, -25.9, 2.8s ID 30-11: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.507, 0.001, 0.094 3.577, 0.999, 0.019, 0.1, 4.9s [best-energy-ok] ID 31-13: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.825, -4.323, 0.018, 0.058 64.031, 0.579, 6.101, -26.0, 2.9s ID 32-14: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.508, 0.001, 0.037 3.578, 0.999, 0.019, 0.1, 4.5s ID 33-16: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.811, -4.322, 0.019, 0.068 66.126, 0.551, 6.506, -26.9, 2.7s ID 34-17: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.827, -4.323, 0.018, 0.094 63.408, 0.587, 5.982, -25.7, 3.1s ID 35-18: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.805, -4.322, 0.019, 0.077 66.941, 0.540, 6.668, -27.3, 2.9s ID 36-20: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.825, -4.323, 0.019, 0.082 63.714, 0.583, 6.040, -25.8, 2.7s ID 37-21: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.818, -4.323, 0.019, 0.092 64.751, 0.569, 6.239, -26.3, 3.6s ID 38-22: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.833, -4.322, 0.019, 0.082 62.282, 0.602, 5.772, -25.2, 3.5s ID 39-23: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.827, -4.323, 0.018, 0.062 63.628, 0.584, 6.024, -25.8, 3.0s ID 40-25: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.507, 0.001, 0.072 3.577, 0.999, 0.019, 0.1, 4.4s [best-energy-ok] ID 41-26: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.508, 0.001, 0.082 3.578, 0.999, 0.019, 0.1, 4.1s ID 42-27: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.812, -4.322, 0.019, 0.075 66.101, 0.551, 6.501, -26.9, 2.7s ID 43-29: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.508, 0.000, 0.081 4.020, 0.998, 0.024, -0.1, 4.0s ID 44-30: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.816, -4.322, 0.018, 0.095 65.492, 0.559, 6.382, -26.6, 2.8s ID 45-31: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.507, 0.001, 0.077 3.577, 0.999, 0.019, 0.1, 3.9s ID 46-32: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.829, -4.322, 0.020, 0.100 63.105, 0.591, 5.925, -25.5, 5.9s ID 47-33: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.779, -3.186, 0.016, 0.159 ID 48-35: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.833, -4.322, 0.019, 0.064 62.292, 0.601, 5.774, -25.2, 3.5s ID 49-36: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.508, 0.002, 0.045 3.580, 0.999, 0.019, 0.1, 10.7s ID 50-37: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.811, -4.322, 0.019, 0.095 66.191, 0.550, 6.519, -27.0, 2.6s ID 51-39: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.346, -3.492, 0.014, 0.096 ID 52-40: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.991, -4.484, 0.005, 0.458 3.591, 0.999, 0.019, 0.1, 4.3s ID 53-41: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.508, 0.001, 0.048 3.577, 0.999, 0.019, 0.1, 4.4s ID 54-42: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.507, 0.001, 0.097 3.577, 0.999, 0.019, 0.1, 4.0s ID 55-44: * 16 8 52 Pnna 3.94 8e 4d 4c , vol=565.7 ų 0.992, -4.506, 0.000, 0.132 3.577, 0.999, 0.019, 0.1, 4.9s Metrics: Wr=3.5767, R2=0.9987, Chi2=0.0190, score=0.0635, accepted=True, E=-4.5073, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=3.5767, R2=0.9987, Chi2=0.0190 Best structure saved to 0510/cifs/Match_Br3Mo_52.cif Accepted solution: spg=52, Wr=3.5767, R2=0.9987, Chi2=0.0190, score=0.0635, E=-4.5073, dE=0.0007, Good fit found early: spg=52, R2=0.9987, Chi2=0.0190, dE_global=0.0007. Stopping search after pair 3/706 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 39.6s 2) Structure inference: 9m 48.8s Total: 21m 28.3s Best solution: spg=52, Wr=3.5767, R2=0.9987, Chi2=0.0190, score=0.0635, E=-4.5073, dE=0.0007, Return best result in spg=52. Best inferred-SG score observed: 0.0635