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P5Pr_11

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaP5Pr
Crystal Systemmonoclinic
Input SG11
Solved SG12
R20.2043
Chi218.636
Rwp/Wr83.511
Statusbest_result
Valid Structures121
Candidates12
Total Time4h 17m 03.0s
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Search Details

Phase 1 SGs3
Phase 2 Pairs6
Refined Structures64
Refine Failures56
More than one attempt reached and Stop further generation.
Log Preview

ID 78-183: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.7 Å³ 0.817, -5.610, 0.003, 0.078 [refine-failed]
ID 79-184: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.7 Å³ 0.857, -5.630, 0.001, 0.093 90.268,  0.070, 21.774, -40.4, 17.1s
ID 80-188: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.7 Å³ 0.886, -5.615, 0.030, 0.087 86.799,  0.140, 20.133, -38.5, 21.8s
ID 81-189: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.7 Å³ 0.841, -5.547, 0.023, 0.099 88.966,  0.097, 21.150, -39.7, 7.2s
ID 82-194: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.7 Å³ 0.855, -5.644, 0.008, 0.064 90.238,  0.071, 21.759, -40.3, 10.7s
ID 83-198: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.7 Å³ 0.836, -5.664, 0.016, 0.089 88.960,  0.097, 21.148, -39.7, 14.2s
Metrics: Wr=66.3195, R2=0.4982, Chi2=11.7530, score=-28.1312, accepted=False, E=-5.6745, dE=0.0529

Final refinement results: Wr=66.3195, R2=0.4982, Chi2=11.7530
Best structure saved to 0518/cifs/Match_P5Pr_12.cif
WP #2: spg=12, count=1, dof=20, n_wps=11, wyckoff=[['8j', '8j', '4i', '4i', '4i', '4i', '4i', '2d', '2a'], ['4i', '4i']]

[Pair 3/6] vol=1052.6 Å³, spg=12, dims=  10.166    19.248     6.667    53.790: 2 WP choices.
WP #1: spg=12, count=2, dof=19, n_wps=8, wyckoff=[['8j', '8j', '8j', '8j', '4i', '4i'], ['4i', '4h']]
  Refinement failed; continuing search without refined metrics.
ID 84-7: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.835, -5.541, 0.012, 0.091 [refine-failed]
ID 85-10: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.896, -5.611, 0.019, 0.085 86.623,  0.144, 20.051, -38.4, 12.4s
  Refinement failed; continuing search without refined metrics.
ID 86-15: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.827, -5.621, 0.014, 0.070 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 87-25: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.856, -5.429, 0.018, 0.056 [refine-failed]
ID 88-27: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.891, -5.527, 0.007, 0.093 87.537,  0.126, 20.476, -38.9, 16.8s
  Refinement failed; continuing search without refined metrics.
ID 89-29: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.775, -5.604, 0.016, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 90-35: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.858, -5.634, 0.014, 0.081 [refine-failed]
ID 91-40: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.820, -5.646, 0.011, 0.063 90.298,  0.070, 21.788, -40.4, 41.4s [best-energy-ok]
ID 92-48: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.880, -5.593, 0.008, 0.080 76.924,  0.325, 15.812, -33.4, 22.3s
  Refinement failed; continuing search without refined metrics.
ID 93-49: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.843, -5.488, 0.017, 0.086 [refine-failed]
ID 94-50: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.837, -5.585, 0.013, 0.080 88.663,  0.103, 21.006, -39.5, 17.3s
ID 95-52: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.874, -5.549, 0.002, 0.077 90.635,  0.063, 21.951, -40.6, 25.9s
  Refinement failed; continuing search without refined metrics.
ID 96-58: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.863, -5.610, 0.022, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 97-60: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.882, -5.564, 0.009, 0.071 [refine-failed]
ID 98-70: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.857, -5.669, 0.007, 0.077 83.511,  0.204, 18.636, -36.8, 41.8s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 99-73: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.791, -5.469, 0.036, 0.053 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 100-80: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.820, -5.496, 0.020, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 101-103: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.807, -5.595, 0.018, 0.083 [refine-failed]
ID 102-106: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.897, -5.528, 0.002, 0.061 83.409,  0.206, 18.590, -36.8, 21.1s
  Refinement failed; continuing search without refined metrics.
ID 103-108: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.815, -5.575, 0.009, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 104-114: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.842, -5.668, 0.002, 0.044 [refine-failed]
ID 105-120: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.887, -5.567, 0.007, 0.087 83.495,  0.205, 18.629, -36.8, 46.9s
ID 106-121: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.873, -5.612, 0.016, 0.051 87.057,  0.135, 20.252, -38.7, 10.5s
  Refinement failed; continuing search without refined metrics.
ID 107-132: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.823, -5.585, 0.011, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 108-141: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.878, -5.645, 0.002, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 109-145: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.834, -5.712, 0.004, 0.061 [refine-failed]
ID 110-154: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.897, -5.582, 0.003, 0.064 81.083,  0.250, 17.568, -35.6, 23.8s
ID 111-165: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.841, -5.682, 0.001, 0.077 87.510,  0.126, 20.464, -38.9, 8.6s
  Refinement failed; continuing search without refined metrics.
ID 112-168: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.877, -5.582, 0.006, 0.095 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 113-170: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.834, -5.598, 0.004, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 114-184: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.890, -5.612, 0.025, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 115-188: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.873, -5.625, 0.030, 0.072 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 116-189: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.873, -5.617, 0.006, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 117-194: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.824, -5.532, 0.004, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 118-197: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.837, -5.610, 0.013, 0.095 [refine-failed]
ID 119-198: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.6 Å³ 0.880, -5.621, 0.000, 0.061 88.268,  0.111, 20.820, -39.3, 43.4s
Metrics: Wr=83.5110, R2=0.2043, Chi2=18.6360, score=-36.8252, accepted=False, E=-5.6691, dE=0.0583

Final refinement results: Wr=83.5110, R2=0.2043, Chi2=18.6360
Best structure saved to 0518/cifs/Match_P5Pr_12.cif
WP #2: spg=12, count=1, dof=20, n_wps=11, wyckoff=[['8j', '8j', '4i', '4i', '4i', '4i', '4i', '2d', '2a'], ['4i', '4i']]

[Pair 4/6] vol=1052.7 Å³, spg=12, dims=  13.330    19.248     5.500    48.240: 2 WP choices.
WP #1: spg=12, count=2, dof=19, n_wps=8, wyckoff=[['8j', '8j', '8j', '8j', '4i', '4i'], ['4i', '4h']]
  Refinement failed; continuing search without refined metrics.
ID 120-1: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.7 Å³ 0.790, -5.488, 0.026, 0.081 [refine-failed]
WP #2: spg=12, count=1, dof=20, n_wps=11, wyckoff=[['8j', '8j', '4i', '4i', '4i', '4i', '4i', '2d', '2a'], ['4i', '4i']]

[Pair 5/6] vol=1052.7 Å³, spg=12, dims=  13.330    19.248     5.084    53.810: 2 WP choices.
WP #1: spg=12, count=2, dof=19, n_wps=8, wyckoff=[['8j', '8j', '8j', '8j', '4i', '4i'], ['4i', '4h']]
ID 121-1: * 48  23   12 C2/m           3.73 8j 8j 8j 8j 4i 4i 4i 4h ,  vol=1052.7 Å³ 0.811, -5.552, 0.008, 0.091 89.454,  0.087, 21.383, -39.9, 17.1s
WP #2: spg=12, count=1, dof=20, n_wps=11, wyckoff=[['8j', '8j', '4i', '4i', '4i', '4i', '4i', '2d', '2a'], ['4i', '4i']]

[Pair 6/6] vol=1052.7 Å³, spg=12, dims=  11.000    19.248     6.665    48.240: 2 WP choices.
WP #1: spg=12, count=2, dof=19, n_wps=8, wyckoff=[['8j', '8j', '8j', '8j', '4i', '4i'], ['4i', '4h']]
WP #2: spg=12, count=1, dof=20, n_wps=11, wyckoff=[['8j', '8j', '4i', '4i', '4i', '4i', '4i', '2d', '2a'], ['4i', '4i']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 27.1s
  2) Structure inference: 4h 6m 35.8s
  Total: 4h 17m 03.0s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -28.1312