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B8Cr3V9_10
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB8Cr3V9
Crystal Systemmonoclinic
Input SG10
Solved SG81
R20.9984
Chi20.0331
Rwp/Wr3.9051
Statusaccepted
Valid Structures46
Candidates39
Total Time57m 54.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs39
Refined Structures17
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
15 1 59 399.7 0.0430 144 17 0.770 6.547 15.227 4.009 16 1 59 345.3 0.0607 114 19 0.770 16.070 5.071 4.237 17 1 59 451.5 0.0342 132 20 0.772 24.048 7.364 2.550 18 1 59 345.3 0.0607 117 19 0.781 16.070 4.237 5.071 19 1 59 399.7 0.0430 156 17 0.801 4.009 15.227 6.547 20 1 59 292.3 0.0980 108 20 0.856 8.023 8.231 4.426 21 1 59 345.3 0.0607 147 19 0.875 5.071 16.070 4.237 22 1 59 345.3 0.0607 153 19 0.893 4.237 16.070 5.071 23 1 59 451.5 0.0156 249 27 0.893 7.364 2.550 24.048 24 1 59 292.3 0.0980 120 20 0.903 8.023 4.426 8.231 25 1 59 451.5 0.0342 183 20 0.909 7.364 24.048 2.550 26 1 59 451.5 0.0156 264 27 0.920 2.550 7.364 24.048 27 1 59 400.7 0.0648 120 22 0.937 13.108 6.028 5.071 28 1 59 292.3 0.0980 132 20 0.947 4.426 8.023 8.231 29 1 59 345.3 0.0607 183 19 0.976 5.071 4.237 16.070 30 1 59 345.3 0.0607 186 19 0.984 4.237 5.071 16.070 31 1 59 400.7 0.0648 141 22 1.016 6.028 13.108 5.071 32 1 59 400.7 0.0648 165 22 1.099 6.028 5.071 13.108 33 1 59 400.7 0.0648 168 22 1.109 5.071 6.028 13.108 34 1 59 393.5 0.1136 123 23 1.202 8.023 6.545 7.495 35 1 59 393.5 0.1136 129 23 1.231 6.545 8.023 7.495 36 1 59 393.5 0.1136 129 23 1.231 7.495 6.545 8.023 37 1 59 393.5 0.1136 132 23 1.246 6.545 7.495 8.023 38 1 59 450.9 0.0967 165 20 1.307 6.377 5.160 13.701 39 1 59 450.9 0.0967 168 20 1.319 5.160 6.377 13.701 [Pair 1/39] vol=96.9 ų, spg=81, dims= 5.669 3.014: 1 WP choices. WP #1: spg=81, count=1, dof=12, n_wps=8, wyckoff=[['4h', '4h'], ['1c', '1b', '1a'], ['4h', '4h', '1d']] [Pair 2/39] vol=193.7 ų, spg=81, dims= 8.018 3.014: 1 WP choices. WP #1: spg=81, count=1, dof=12, n_wps=8, wyckoff=[['4h', '4h'], ['1c', '1b', '1a'], ['4h', '4h', '1d']] ID 1-2: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.699, -7.217, 0.209, 0.099 ID 2-8: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.679, -7.218, 0.206, 0.097 ID 3-9: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.724, -6.967, 0.270, 0.071 68.542, 0.508, 10.205, -28.7, 54.3s ID 4-19: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.503, -7.175, 0.166, 0.094 ID 5-21: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.599, -7.248, 0.228, 0.074 ID 6-24: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.602, -7.019, 0.221, 0.093 ID 7-25: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.598, -7.248, 0.227, 0.082 ID 8-26: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.577, -6.973, 0.212, 0.072 ID 9-36: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.704, -6.990, 0.261, 0.032 67.037, 0.529, 9.762, -28.0, 36.5s ID 10-40: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.597, -7.248, 0.229, 0.049 ID 11-46: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.607, -7.058, 0.267, 0.070 ID 12-51: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.540, -6.825, 0.220, 0.081 ID 13-57: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.500, -7.175, 0.171, 0.062 ID 14-68: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.746, -7.185, 0.245, 0.038 71.986, 0.457, 11.257, -30.4, 21.3s [best-energy-ok] ID 15-72: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.606, -7.058, 0.265, 0.063 Metrics: Wr=71.9858, R2=0.4569, Chi2=11.2567, score=-30.3603, accepted=False, E=-7.1853, dE=0.0628 Final refinement results: Wr=71.9858, R2=0.4569, Chi2=11.2567 Best structure saved to 0518/cifs/Match_B8Cr3V9_81.cif [Pair 3/39] vol=193.7 ų, spg=81, dims= 5.669 6.028: 1 WP choices. WP #1: spg=81, count=1, dof=12, n_wps=8, wyckoff=[['4h', '4h'], ['1c', '1b', '1a'], ['4h', '4h', '1d']] ID 16-1: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.699, -8.337, 0.120, 0.076 ID 17-2: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.707, -8.372, 0.119, 0.188 77.984, 0.363, 13.211, -33.3, 25.7s [best-energy-ok] ID 18-5: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.702, -8.295, 0.038, 0.073 82.725, 0.283, 14.866, -35.6, 14.0s ID 19-6: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.692, -8.318, 0.135, 0.089 ID 20-9: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.975, -8.915, 0.015, 0.042 4.013, 0.998, 0.035, -0.1, 4.9s [best-energy-ok] ID 21-13: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.827, -8.198, 0.163, 0.056 59.602, 0.628, 7.717, -24.4, 18.9s ID 22-25: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.692, -8.336, 0.122, 0.079 ID 23-26: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.975, -8.915, 0.015, 0.062 4.059, 0.998, 0.036, -0.1, 5.0s ID 24-27: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.695, -8.326, 0.145, 0.075 ID 25-29: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.974, -8.915, 0.015, 0.060 27.705, 0.920, 1.667, -10.0, 3.7s ID 26-30: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.677, -8.140, 0.205, 0.072 ID 27-34: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.975, -8.915, 0.015, 0.078 4.084, 0.998, 0.036, -0.1, 4.9s ID 28-35: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.775, -7.808, 0.211, 0.083 ID 29-36: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.700, -8.211, 0.146, 0.091 ID 30-37: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.694, -8.326, 0.145, 0.059 ID 31-42: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.975, -8.915, 0.015, 0.069 4.051, 0.998, 0.036, -0.1, 5.8s ID 32-43: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.975, -8.915, 0.015, 0.090 4.023, 0.998, 0.035, -0.1, 4.6s ID 33-47: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.975, -8.915, 0.015, 0.083 3.905, 0.998, 0.033, -0.1, 4.7s [best-energy-ok] ID 34-48: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.693, -8.245, 0.051, 0.074 ID 35-49: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.691, -8.318, 0.135, 0.081 ID 36-50: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.975, -8.915, 0.015, 0.066 8.307, 0.993, 0.150, -1.9, 3.5s ID 37-53: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.698, -8.336, 0.121, 0.056 ID 38-55: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.639, -8.236, 0.054, 0.073 ID 39-57: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.694, -8.336, 0.122, 0.072 ID 40-58: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.635, -7.988, 0.190, 0.068 ID 41-59: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.975, -8.915, 0.015, 0.089 4.058, 0.998, 0.036, -0.1, 4.6s ID 42-60: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.721, -8.361, 0.111, 0.051 ID 43-61: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.713, -8.360, 0.113, 0.069 ID 44-62: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.974, -8.915, 0.015, 0.075 4.080, 0.998, 0.036, -0.1, 4.8s ID 45-63: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.700, -8.176, 0.161, 0.082 ID 46-64: * 20 14 81 P-4 6.01 4h 4h 1c 1b 1a 4h 4h 1d , vol=193.7 ų 0.974, -8.915, 0.015, 0.076 4.068, 0.998, 0.036, -0.1, 5.7s Metrics: Wr=3.9051, R2=0.9984, Chi2=0.0331, score=-0.0711, accepted=True, E=-8.9153, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.9051, R2=0.9984, Chi2=0.0331 Best structure saved to 0518/cifs/Match_B8Cr3V9_81.cif Accepted solution: spg=81, Wr=3.9051, R2=0.9984, Chi2=0.0331, score=-0.0711, E=-8.9153, dE=0.0001, Good fit found early: spg=81, R2=0.9984, Chi2=0.0331, dE_global=0.0001. Stopping search after pair 3/39 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 18m 42.7s 2) Structure inference: 39m 11.5s Total: 57m 54.2s Best solution: spg=81, Wr=3.9051, R2=0.9984, Chi2=0.0331, score=-0.0711, E=-8.9153, dE=0.0001, Return best result in spg=81. Best inferred-SG score observed: -0.0711