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Br3Pm_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBr3Pm
Crystal Systemhexagonal
Input SG194
Solved SG186
R20.9984
Chi20.0304
Rwp/Wr3.8772
Statusaccepted
Valid Structures107
Candidates1359
Total Time27m 55.6s
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Search Details

Phase 1 SGs134
Phase 2 Pairs864
Refined Structures31
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 9/864] vol=186.4 Å³, spg=47, dims=   5.269     3.873     9.132: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
ID 43-1: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.655, -1.819, 0.021, 0.213
ID 44-3: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.646, -3.024, 0.033, 0.060
ID 45-4: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.646, -3.024, 0.033, 0.060
ID 46-6: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.647, -3.024, 0.032, 0.013
ID 47-7: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.647, -3.024, 0.032, 0.013
ID 48-9: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.655, -1.819, 0.021, 0.213
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]
ID 49-3: *  4   4   47 Pmmm           3.43 2r 1c 1a ,  vol=186.4 Å³ 0.754, -3.331, 0.016, 0.097 69.713,  0.492,  9.841, -29.1, 27.3s [best-energy-ok]
ID 50-4: *  4   4   47 Pmmm           3.43 2r 1c 1a ,  vol=186.4 Å³ 0.754, -3.331, 0.016, 0.097 69.713,  0.492,  9.841, -29.1, 27.1s
ID 51-5: *  4   4   47 Pmmm           3.43 2r 1c 1a ,  vol=186.4 Å³ 0.754, -3.331, 0.018, 0.090 69.704,  0.492,  9.838, -29.1, 30.8s [best-energy-ok]
ID 52-6: *  4   4   47 Pmmm           3.43 2r 1c 1a ,  vol=186.4 Å³ 0.754, -3.331, 0.016, 0.087 69.854,  0.490,  9.880, -29.2, 30.4s
ID 53-7: *  4   4   47 Pmmm           3.43 2r 1c 1a ,  vol=186.4 Å³ 0.754, -3.331, 0.016, 0.087 69.854,  0.490,  9.880, -29.2, 30.5s
ID 54-8: *  4   4   47 Pmmm           3.43 2r 1c 1a ,  vol=186.4 Å³ 0.754, -3.331, 0.018, 0.090 69.704,  0.492,  9.838, -29.1, 30.8s
Metrics: Wr=69.7039, R2=0.4923, Chi2=9.8380, score=-29.1108, accepted=False, E=-3.3310, dE=0.0000

Final refinement results: Wr=69.7039, R2=0.4923, Chi2=9.8380
Best structure saved to 0510/cifs/Match_Br3Pm_47.cif

[Pair 10/864] vol=186.4 Å³, spg=47, dims=   3.873     5.269     9.132: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
ID 55-1: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.655, -1.819, 0.021, 0.213
ID 56-3: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.646, -3.024, 0.033, 0.060
ID 57-4: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.646, -3.024, 0.033, 0.060
ID 58-6: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.647, -3.024, 0.032, 0.013
ID 59-7: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.647, -3.024, 0.032, 0.013
ID 60-9: *  4   4   47 Pmmm           3.43 2t 1c 1a ,  vol=186.4 Å³ 0.655, -1.819, 0.021, 0.213
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]
ID 61-3: *  4   4   47 Pmmm           3.43 2r 1c 1a ,  vol=186.4 Å³ 0.537, -3.282, 0.016, 0.051
ID 62-4: *  4   4   47 Pmmm           3.43 2r 1c 1a ,  vol=186.4 Å³ 0.537, -3.282, 0.016, 0.051
ID 63-6: *  4   4   47 Pmmm           3.43 2r 1c 1a ,  vol=186.4 Å³ 0.540, -3.282, 0.015, 0.055
ID 64-7: *  4   4   47 Pmmm           3.43 2r 1c 1a ,  vol=186.4 Å³ 0.540, -3.282, 0.015, 0.055

[Pair 11/864] vol=186.4 Å³, spg=25, dims=   3.873     9.132     5.269: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
ID 65-1: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.691, -2.649, 0.023, 0.096
ID 66-2: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.597, -0.102, 0.162, 0.066
ID 67-3: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.753, -2.643, 0.032, 0.099
ID 68-4: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.741, -2.651, 0.033, 0.072
ID 69-5: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.697, -2.639, 0.018, 0.130
ID 70-6: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.771, -2.647, 0.029, 0.082
ID 71-7: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.823, -2.665, 0.027, 0.025 60.367,  0.619,  7.379, -24.7, 13.8s
ID 72-8: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.649, -2.628, 0.018, 0.095
ID 73-9: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.691, -2.649, 0.023, 0.096
ID 74-10: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.666, -2.632, 0.017, 0.148
ID 75-11: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.666, -2.632, 0.017, 0.148
ID 76-12: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.746, -2.610, 0.017, 0.092
ID 77-13: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.804, -2.646, 0.030, 0.078 62.491,  0.592,  7.907, -25.7, 4.8s
ID 78-14: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.812, -2.660, 0.023, 0.100 58.422,  0.643,  6.911, -23.8, 8.5s
ID 79-15: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.759, -2.650, 0.031, 0.062
ID 80-16: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.630, -2.632, 0.022, 0.090
ID 81-17: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.797, -2.663, 0.026, 0.090 68.943,  0.503,  9.624, -28.7, 15.6s
ID 82-18: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.683, -2.626, 0.025, 0.201
ID 83-19: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.784, -2.661, 0.024, 0.087 65.875,  0.547,  8.787, -27.3, 18.3s
ID 84-20: *  4   7   25 Pmm2           3.43 1d 1b 1a 1c ,  vol=186.4 Å³ 0.683, -2.626, 0.025, 0.201

[Pair 12/864] vol=372.8 Å³, spg=162, dims=  10.541     3.874: 1 WP choices.
WP #1: spg=162, count=4, dof=2, n_wps=2, wyckoff=[['6k'], ['2c']]
ID 85-3: *  8   4  162 P-31m          3.43 6k 2c ,  vol=372.8 Å³ 0.527, -3.354, 0.028, 0.322
ID 86-4: *  8   4  162 P-31m          3.43 6k 2c ,  vol=372.8 Å³ 0.524, -3.326, 0.028, 0.008
ID 87-5: *  8   4  162 P-31m          3.43 6k 2c ,  vol=372.8 Å³ 0.494, -3.352, 0.031, 0.143
ID 88-6: *  8   4  162 P-31m          3.43 6k 2c ,  vol=372.8 Å³ 0.583, -0.873, 0.011, 0.060
ID 89-8: *  8   4  162 P-31m          3.43 6k 2c ,  vol=372.8 Å³ 0.494, -3.352, 0.031, 0.143
ID 90-9: *  8   4  162 P-31m          3.43 6k 2c ,  vol=372.8 Å³ 0.494, -3.352, 0.031, 0.143
ID 91-11: *  8   4  162 P-31m          3.43 6k 2c ,  vol=372.8 Å³ 0.527, -3.354, 0.028, 0.322
ID 92-12: *  8   4  162 P-31m          3.43 6k 2c ,  vol=372.8 Å³ 0.500, -3.351, 0.030, 0.157
ID 93-13: *  8   4  162 P-31m          3.43 6k 2c ,  vol=372.8 Å³ 0.524, -3.326, 0.028, 0.008

[Pair 13/864] vol=372.8 Å³, spg=186, dims=  10.541     3.874: 1 WP choices.
WP #1: spg=186, count=1, dof=3, n_wps=2, wyckoff=[['6c'], ['2b']]
ID 94-1: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.699, -0.643, 0.116, 0.063
ID 95-3: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.988, -4.264, 0.001, 0.077  3.881,  0.998,  0.031, -0.1, 3.0s [best-energy-ok]
ID 96-4: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.988, -4.264, 0.000, 0.037  4.346,  0.998,  0.038, -0.2, 2.8s
ID 97-5: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.710, -3.662, 0.072, 0.100
ID 98-6: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.988, -4.264, 0.001, 0.079  3.881,  0.998,  0.031, -0.1, 2.7s
ID 99-7: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.988, -4.264, 0.002, 0.186  6.930,  0.995,  0.097, -1.3, 3.2s
ID 100-8: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.576, -1.693, 0.100, 0.062
ID 101-9: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.710, -3.662, 0.072, 0.100
ID 102-10: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.988, -4.264, 0.001, 0.079  3.881,  0.998,  0.031, -0.1, 2.8s [best-energy-ok]
ID 103-11: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.988, -4.264, 0.001, 0.077  3.881,  0.998,  0.031, -0.1, 3.1s
ID 104-13: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.988, -4.264, 0.000, 0.040  3.914,  0.998,  0.031, -0.1, 3.2s
ID 105-14: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.988, -4.264, 0.000, 0.094  3.877,  0.998,  0.030, -0.1, 3.1s [best-energy-ok]
ID 106-15: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.988, -4.264, 0.002, 0.186  6.930,  0.995,  0.097, -1.3, 11.8s
ID 107-16: *  8   5  186 P63mc          3.43 6c 2b ,  vol=372.8 Å³ 0.576, -1.693, 0.100, 0.062
Metrics: Wr=3.8772, R2=0.9984, Chi2=0.0304, score=-0.0593, accepted=True, E=-4.2641, dE=0.0003
Early stop: excellent solution found.

Final refinement results: Wr=3.8772, R2=0.9984, Chi2=0.0304
Best structure saved to 0510/cifs/Match_Br3Pm_186.cif
Accepted solution: spg=186, Wr=3.8772, R2=0.9984, Chi2=0.0304, score=-0.0593, E=-4.2641, dE=0.0003, 
Good fit found early: spg=186, R2=0.9984, Chi2=0.0304, dE_global=0.0003. Stopping search after pair 13/864 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 16.1s
  2) Structure inference: 14m 39.5s
  Total: 27m 55.6s
Best solution: spg=186, Wr=3.8772, R2=0.9984, Chi2=0.0304, score=-0.0593, E=-4.2641, dE=0.0003, 
Return best result in spg=186.
Best inferred-SG score observed: -0.0593