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B4CTb2_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4CTb2
Crystal Systemorthorhombic
Input SG71
Solved SG58
R20.9987
Chi20.0271
Rwp/Wr3.5194
Statusaccepted
Valid Structures39
Candidates478
Total Time39m 53.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs297
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
277 1 63 677.5 0.0494 100 12 0.865 6.572 7.623 13.525 278 2 51 337.9 0.0397 291 10 0.878 6.571 3.373 15.247 279 2 56 658.5 0.0047 343 26 0.888 7.623 9.272 9.317 280 2 56 658.5 0.0047 343 26 0.888 9.272 7.623 9.317 281 1 71 520.0 0.0661 77 21 0.972 13.113 3.983 9.955 282 1 71 520.0 0.0661 77 21 0.972 3.983 13.113 9.955 283 1 71 520.0 0.0661 89 21 1.045 9.955 3.983 13.113 284 1 71 520.0 0.0661 89 21 1.045 3.983 9.955 13.113 285 1 50 658.5 0.0175 157 28 1.054 9.317 7.623 9.272 286 1 50 658.5 0.0175 159 28 1.061 7.623 9.317 9.272 287 1 60 658.5 0.0175 175 26 1.074 9.272 7.623 9.317 288 1 20 677.5 0.0494 169 14 1.208 6.572 7.623 13.525 289 1 58 520.0 0.0661 120 21 1.213 9.955 3.983 13.113 290 1 58 520.0 0.0661 120 21 1.213 3.983 9.955 13.113 291 1 36 677.5 0.0494 210 12 1.254 6.572 7.623 13.525 292 9 63 337.9 0.0397 618 10 1.279 3.373 15.247 6.571 293 6 62 337.9 0.0397 690 10 1.352 6.571 3.373 15.247 294 1 58 520.0 0.0661 160 21 1.401 13.113 3.983 9.955 295 1 58 520.0 0.0661 160 21 1.401 3.983 13.113 9.955 296 1 58 520.0 0.0661 220 21 1.643 9.955 13.113 3.983 297 1 58 520.0 0.0661 220 21 1.643 13.113 9.955 3.983 [Pair 1/297] vol=164.8 ų, spg=59, dims= 7.619 6.571 3.292: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['4e', '2b', '2a'], ['2a'], ['4e']] [Pair 2/297] vol=164.8 ų, spg=58, dims= 3.292 6.571 7.619: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['4g', '4g'], ['2c'], ['4g']] [Pair 3/297] vol=164.8 ų, spg=58, dims= 6.571 3.292 7.619: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['4g', '4g'], ['2c'], ['4g']] [Pair 4/297] vol=164.8 ų, spg=59, dims= 6.571 7.619 3.292: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['4e', '2b', '2a'], ['2a'], ['4e']] [Pair 5/297] vol=164.8 ų, spg=58, dims= 3.292 7.619 6.571: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['4g', '4g'], ['2c'], ['4g']] ID 1-2: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.504, -5.682, 0.288, 0.083 ID 2-18: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.503, -5.682, 0.288, 0.055 ID 3-20: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.503, -5.682, 0.290, 0.070 [Pair 6/297] vol=164.8 ų, spg=58, dims= 7.619 3.292 6.571: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['4g', '4g'], ['2c'], ['4g']] ID 4-5: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.816, -4.070, 0.275, 0.070 61.148, 0.610, 8.193, -25.2, 27.6s ID 5-6: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.502, -5.682, 0.288, 0.082 ID 6-9: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.503, -5.682, 0.289, 0.040 ID 7-14: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.503, -5.682, 0.287, 0.090 ID 8-15: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.825, -4.070, 0.276, 0.078 59.740, 0.628, 7.820, -24.5, 21.7s ID 9-19: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.775, -4.070, 0.272, 0.071 ID 10-20: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.502, -5.682, 0.288, 0.082 ID 11-24: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.504, -5.682, 0.289, 0.031 ID 12-25: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.798, -4.071, 0.273, 0.062 64.028, 0.573, 8.983, -26.5, 17.9s ID 13-29: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.798, -4.071, 0.273, 0.081 64.050, 0.572, 8.989, -26.6, 18.2s ID 14-30: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.502, -5.682, 0.288, 0.081 [Pair 7/297] vol=164.8 ų, spg=59, dims= 7.619 3.292 6.571: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['4e', '2b', '2a'], ['2a'], ['4e']] [Pair 8/297] vol=164.8 ų, spg=58, dims= 6.571 7.619 3.292: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['4g', '4g'], ['2c'], ['4g']] ID 15-3: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.708, -6.267, 0.021, 0.078 82.659, 0.288, 14.971, -35.6, 2.4s [best-energy-ok] ID 16-4: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.983, -7.010, 0.004, 0.059 3.544, 0.999, 0.028, 0.1, 4.3s [best-energy-ok] ID 17-5: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.459, -6.199, 0.076, 0.186 ID 18-8: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.477, -5.868, 0.134, 0.076 ID 19-10: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.459, -6.200, 0.075, 0.080 ID 20-12: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.903, -6.600, 0.077, 0.054 53.060, 0.707, 6.169, -21.4, 1.6s ID 21-14: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.521, -6.180, 0.206, 0.080 ID 22-15: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.612, -6.818, 0.001, 0.089 ID 23-17: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.541, -5.717, 0.175, 0.094 ID 24-18: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.613, -6.818, 0.002, 0.079 ID 25-19: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.458, -6.200, 0.074, 0.065 ID 26-20: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.613, -6.818, 0.001, 0.083 ID 27-22: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.606, -5.975, 0.119, 0.069 ID 28-23: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.753, -5.909, 0.119, 0.089 ID 29-24: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.983, -7.010, 0.004, 0.081 3.522, 0.999, 0.027, 0.1, 4.4s [best-energy-ok] ID 30-27: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.612, -6.818, 0.002, 0.100 ID 31-28: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.651, -6.497, 0.012, 0.077 ID 32-30: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.586, -5.706, 0.217, 0.059 ID 33-31: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.653, -6.497, 0.011, 0.104 ID 34-32: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.480, -5.868, 0.134, 0.069 ID 35-33: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.510, -5.931, 0.130, 0.096 ID 36-35: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.983, -7.010, 0.004, 0.093 3.526, 0.999, 0.027, 0.1, 3.3s ID 37-36: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.983, -7.010, 0.004, 0.094 3.519, 0.999, 0.027, 0.1, 4.2s [best-energy-ok] ID 38-37: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.559, -6.091, 0.068, 0.049 ID 39-38: * 14 9 58 Pnnm 7.52 4g 4g 2c 4g , vol=164.8 ų 0.458, -6.200, 0.074, 0.062 Metrics: Wr=3.5194, R2=0.9987, Chi2=0.0271, score=0.0849, accepted=True, E=-7.0103, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5194, R2=0.9987, Chi2=0.0271 Best structure saved to 0510/cifs/Match_B4CTb2_58.cif Accepted solution: spg=58, Wr=3.5194, R2=0.9987, Chi2=0.0271, score=0.0849, E=-7.0103, dE=0.0000, Good fit found early: spg=58, R2=0.9987, Chi2=0.0271, dE_global=0.0000. Stopping search after pair 8/297 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 00.7s 2) Structure inference: 26m 52.4s Total: 39m 53.0s Best solution: spg=58, Wr=3.5194, R2=0.9987, Chi2=0.0271, score=0.0849, E=-7.0103, dE=0.0000, Return best result in spg=58. Best inferred-SG score observed: 0.0849