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P4Ru_14

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaP4Ru
Crystal Systemmonoclinic
Input SG14
Solved SG58
R20.1199
Chi213.7423
Rwp/Wr89.6206
Statusbest_result
Valid Structures50
Candidates9
Total Time1h 10m 48.1s
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Search Details

Phase 1 SGs60
Phase 2 Pairs9
Refined Structures8
Refine Failures1
More than one attempt reached and Stop further generation.
Log Preview

[Pair 1/9] vol=627.4 Å³, spg=65, dims=   4.721    28.246     4.705: 1 WP choices.
WP #1: spg=65, count=2, dof=9, n_wps=7, wyckoff=[['8q', '8q', '8m', '4j', '4h'], ['4i', '4g']]

[Pair 2/9] vol=627.4 Å³, spg=65, dims=  28.246     4.721     4.705: 1 WP choices.
WP #1: spg=65, count=2, dof=9, n_wps=7, wyckoff=[['8q', '8q', '8m', '4j', '4h'], ['4i', '4g']]
ID  1-55: * 40  12   65 Cmmm           4.76 8q 8q 8m 4j 4h 4i 4g ,  vol=627.4 Å³ 0.653, -5.447, 0.108, 0.054
  Refinement failed; continuing search without refined metrics.
ID  2-73: * 40  12   65 Cmmm           4.76 8q 8q 8m 4j 4h 4i 4g ,  vol=627.4 Å³ 0.712, -5.591, 0.116, 0.074 [refine-failed]
ID  3-100: * 40  12   65 Cmmm           4.76 8q 8q 8m 4j 4h 4i 4g ,  vol=627.4 Å³ 0.711, -5.590, 0.117, 0.081 83.702,  0.232, 11.987, -35.5, 20.5s [best-energy-ok]
Metrics: Wr=83.7019, R2=0.2323, Chi2=11.9871, score=-35.5298, accepted=False, E=-5.5905, dE=0.0000

Final refinement results: Wr=83.7019, R2=0.2323, Chi2=11.9871
Best structure saved to 0518/cifs/Match_P4Ru_65.cif

[Pair 3/9] vol=626.8 Å³, spg=12, dims=   9.442     9.407     7.895    63.360: 1 WP choices.
WP #1: spg=12, count=1, dof=20, n_wps=10, wyckoff=[['4i', '4i', '4i', '4i', '4i', '4i', '4i', '4i'], ['4i', '4i']]

[Pair 4/9] vol=627.4 Å³, spg=36, dims=   4.721    28.246     4.705: 1 WP choices.
WP #1: spg=36, count=1, dof=17, n_wps=7, wyckoff=[['8b', '8b', '4a', '4a', '4a', '4a'], ['8b']]
ID  4-32: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.703, -6.047, 0.030, 0.258 92.944,  0.053, 14.780, -40.1, 15.7s [best-energy-ok]
ID  5-35: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.707, -5.997, 0.121, 0.083 87.887,  0.154, 13.216, -37.6, 14.4s [best-energy-ok]
ID  6-48: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.638, -6.030, 0.083, 0.068
ID  7-81: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.339, -6.208, 0.091, 0.091
ID  8-88: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.722, -5.983, 0.072, 0.048 90.274,  0.107, 13.943, -38.7, 44.9s
ID  9-97: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.696, -6.163, 0.043, 0.089
ID 10-104: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.603, -5.919, 0.042, 0.045
ID 11-107: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.631, -5.897, 0.028, 0.082
ID 12-147: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.530, -5.984, 0.086, 0.094
ID 13-150: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.635, -6.057, 0.055, 0.075
ID 14-160: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.653, -5.919, 0.049, 0.093
ID 15-163: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.530, -5.985, 0.068, 0.066
ID 16-166: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.661, -6.091, 0.045, 0.085
ID 17-216: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.659, -5.988, 0.037, 0.087
ID 18-219: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.679, -6.004, 0.062, 0.076
ID 19-222: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.508, -5.581, 0.148, 0.089
ID 20-225: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.628, -6.144, 0.036, 0.078
ID 21-232: * 40  20   36 Cmc21          4.76 8b 8b 4a 4a 4a 4a 8b ,  vol=627.4 Å³ 0.717, -5.611, 0.001, 0.083
Metrics: Wr=87.8872, R2=0.1536, Chi2=13.2158, score=-37.5677, accepted=False, E=-5.9969, dE=0.2108

Final refinement results: Wr=87.8872, R2=0.1536, Chi2=13.2158
Best structure saved to 0518/cifs/Match_P4Ru_36.cif

[Pair 5/9] vol=626.6 Å³, spg=62, dims=   4.705     4.721    28.208: 1 WP choices.
WP #1: spg=62, count=4, dof=16, n_wps=6, wyckoff=[['8d', '8d', '8d', '4c', '4c'], ['8d']]
ID 22-5: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.660, -5.933, 0.101, 0.090
ID 23-23: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.703, -6.133, 0.053, 0.067 91.391,  0.085, 14.291, -39.3, 57.8s [best-energy-ok]
ID 24-64: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.562, -6.089, 0.090, 0.089
ID 25-89: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.524, -6.012, 0.082, 0.090
ID 26-95: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.445, -6.005, 0.107, 0.055
ID 27-102: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.334, -6.252, 0.064, 0.094
ID 28-114: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.646, -6.096, 0.067, 0.080
ID 29-120: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.531, -5.885, 0.076, 0.047
Metrics: Wr=91.3914, R2=0.0847, Chi2=14.2907, score=-39.2876, accepted=False, E=-6.1326, dE=0.1193

Final refinement results: Wr=91.3914, R2=0.0847, Chi2=14.2907
Best structure saved to 0518/cifs/Match_P4Ru_62.cif

[Pair 6/9] vol=626.6 Å³, spg=58, dims=   4.705    28.208     4.721: 1 WP choices.
WP #1: spg=58, count=1, dof=16, n_wps=7, wyckoff=[['8h', '8h', '8h', '4g', '4g'], ['4g', '4f']]
ID 30-48: * 40  19   58 Pnnm           4.77 8h 8h 8h 4g 4g 4g 4f ,  vol=626.6 Å³ 0.677, -6.095, 0.001, 0.078
ID 31-95: * 40  19   58 Pnnm           4.77 8h 8h 8h 4g 4g 4g 4f ,  vol=626.6 Å³ 0.608, -6.151, 0.049, 0.080
ID 32-123: * 40  19   58 Pnnm           4.77 8h 8h 8h 4g 4g 4g 4f ,  vol=626.6 Å³ 0.749, -5.978, 0.030, 0.087 89.109,  0.130, 13.586, -38.2, 52.1s
ID 33-136: * 40  19   58 Pnnm           4.77 8h 8h 8h 4g 4g 4g 4f ,  vol=626.6 Å³ 0.648, -6.202, 0.092, 0.097

[Pair 7/9] vol=626.6 Å³, spg=58, dims=  28.208     4.705     4.721: 1 WP choices.
WP #1: spg=58, count=1, dof=16, n_wps=7, wyckoff=[['8h', '8h', '8h', '4g', '4g'], ['4g', '4f']]
ID 34-86: * 40  19   58 Pnnm           4.77 8h 8h 8h 4g 4g 4g 4f ,  vol=626.6 Å³ 0.751, -6.181, 0.042, 0.089 89.621,  0.120, 13.742, -38.4, 6.0s [best-energy-ok]
ID 35-95: * 40  19   58 Pnnm           4.77 8h 8h 8h 4g 4g 4g 4f ,  vol=626.6 Å³ 0.593, -6.114, 0.030, 0.088
ID 36-141: * 40  19   58 Pnnm           4.77 8h 8h 8h 4g 4g 4g 4f ,  vol=626.6 Å³ 0.850, -5.998, 0.063, 0.095 78.420,  0.326, 10.522, -33.0, 23.9s
ID 37-164: * 40  19   58 Pnnm           4.77 8h 8h 8h 4g 4g 4g 4f ,  vol=626.6 Å³ 0.591, -5.564, 0.039, 0.079
ID 38-169: * 40  19   58 Pnnm           4.77 8h 8h 8h 4g 4g 4g 4f ,  vol=626.6 Å³ 0.636, -5.866, 0.076, 0.075
Metrics: Wr=89.6206, R2=0.1199, Chi2=13.7423, score=-38.4169, accepted=False, E=-6.1813, dE=0.0706

Final refinement results: Wr=89.6206, R2=0.1199, Chi2=13.7423
Best structure saved to 0518/cifs/Match_P4Ru_58.cif

[Pair 8/9] vol=626.6 Å³, spg=62, dims=  28.208     4.705     4.721: 1 WP choices.
WP #1: spg=62, count=4, dof=16, n_wps=6, wyckoff=[['8d', '8d', '8d', '4c', '4c'], ['8d']]
ID 39-3: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.396, -6.121, 0.093, 0.074
ID 40-23: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.615, -6.137, 0.058, 0.088
ID 41-46: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.504, -5.931, 0.077, 0.043
ID 42-58: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.671, -6.005, 0.045, 0.089
ID 43-64: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.278, -6.605, 0.162, 0.074
ID 44-77: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.599, -6.003, 0.078, 0.078
ID 45-89: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.708, -5.955, 0.055, 0.061
ID 46-95: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.531, -5.871, 0.096, 0.099
ID 47-100: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.695, -6.046, 0.074, 0.079
ID 48-114: * 40  19   62 Pnma           4.77 8d 8d 8d 4c 4c 8d ,  vol=626.6 Å³ 0.468, -6.023, 0.095, 0.072

[Pair 9/9] vol=627.4 Å³, spg=84, dims=   4.713    28.246: 1 WP choices.
WP #1: spg=84, count=1, dof=16, n_wps=7, wyckoff=[['8k', '8k', '4j', '4j', '4j', '4i'], ['8k']]
ID 49-47: * 40  18   84 P42/m          4.76 8k 8k 4j 4j 4j 4i 8k ,  vol=627.4 Å³ 0.641, -5.552, 0.111, 0.089
ID 50-62: * 40  18   84 P42/m          4.76 8k 8k 4j 4j 4j 4i 8k ,  vol=627.4 Å³ 0.497, -5.782, 0.029, 0.042
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 16m 36.7s
  2) Structure inference: 54m 11.4s
  Total: 1h 10m 48.1s
No acceptance; return best result in spg=65
Best inferred-SG score observed: -35.5298