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N_136

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaN
Crystal Systemtetragonal
Input SG136
Solved SG63
R20.9389
Chi20.4587
Rwp/Wr14.9408
Statusbest_result
Valid Structures483
Candidates7496
Total Time2h 53m 27.6s
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Search Details

Phase 1 SGs160
Phase 2 Pairs3073
Refined Structures400
Refine Failures30
Reached maximum structure limit and Stop further generation.
Log Preview

ID 424-1: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.8 Å³ 0.492, -3.018, 0.003, 0.146 58.343,  0.068,  6.995, -24.6, 24.1s
ID 425-2: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.8 Å³ 0.340, -6.212, 0.022, 0.000 60.093,  0.012,  7.421, -25.5, 2.0s
ID 426-3: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.8 Å³ 0.340, -6.209, 0.022, 0.156 60.094,  0.012,  7.421, -25.5, 8.4s
ID 427-4: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.8 Å³ 0.340, -6.209, 0.022, 0.156 60.094,  0.012,  7.421, -25.5, 8.5s
ID 428-5: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.8 Å³ 0.492, -3.018, 0.003, 0.146 58.343,  0.068,  6.995, -24.6, 24.5s
WP #2: spg=51, count=1, dof=1, n_wps=1, wyckoff=[['2f']]
ID 429-1: *  2   4   51 Pmma           0.13 2f ,  vol=352.8 Å³ 0.551, -2.881, 0.000, 0.041 55.519,  0.156,  6.334, -23.2, 34.5s
ID 430-2: *  2   4   51 Pmma           0.13 2f ,  vol=352.8 Å³ 0.458, -2.866, 0.000, 0.000 60.097,  0.012,  7.422, -25.5, 1.9s
ID 431-3: *  2   4   51 Pmma           0.13 2f ,  vol=352.8 Å³ 0.658, -2.893, 0.000, 0.025 54.028,  0.201,  5.998, -22.5, 19.1s
ID 432-4: *  2   4   51 Pmma           0.13 2f ,  vol=352.8 Å³ 0.658, -2.893, 0.000, 0.025 54.028,  0.201,  5.998, -22.5, 19.4s
ID 433-5: *  2   4   51 Pmma           0.13 2f ,  vol=352.8 Å³ 0.551, -2.881, 0.000, 0.041 55.519,  0.156,  6.334, -23.2, 34.4s

[Pair 45/3073] vol=352.8 Å³, spg=51, dims=  10.685     5.748     5.745: 2 WP choices.
WP #1: spg=51, count=1, dof=1, n_wps=2, wyckoff=[['2f', '2b']]
ID 434-1: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.8 Å³ 0.641, -2.903, 0.001, 0.035 38.227,  0.600,  3.003, -15.0, 15.2s
ID 435-2: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.8 Å³ 0.326, -2.869, 0.001, 0.000 60.094,  0.012,  7.421, -25.5, 1.4s
ID 436-3: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.8 Å³ 0.433, -2.885, 0.001, 0.080 60.187,  0.009,  7.444, -25.6, 28.2s
ID 437-4: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.8 Å³ 0.433, -2.885, 0.001, 0.080 60.187,  0.009,  7.444, -25.6, 28.2s
ID 438-5: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.8 Å³ 0.641, -2.903, 0.001, 0.035 38.227,  0.600,  3.003, -15.0, 15.4s
WP #2: spg=51, count=1, dof=1, n_wps=1, wyckoff=[['2f']]
  Refinement failed; continuing search without refined metrics.
ID 439-1: *  2   4   51 Pmma           0.13 2f ,  vol=352.8 Å³ 0.506, -2.853, 0.000, 0.007 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 440-2: *  2   4   51 Pmma           0.13 2f ,  vol=352.8 Å³ 0.503, -2.855, 0.000, 0.000 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 441-3: *  2   4   51 Pmma           0.13 2f ,  vol=352.8 Å³ 0.442, -2.850, 0.000, 0.001 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 442-4: *  2   4   51 Pmma           0.13 2f ,  vol=352.8 Å³ 0.442, -2.850, 0.000, 0.001 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 443-5: *  2   4   51 Pmma           0.13 2f ,  vol=352.8 Å³ 0.506, -2.853, 0.000, 0.007 [refine-failed]

[Pair 46/3073] vol=352.7 Å³, spg=51, dims=   8.128     5.341     8.124: 2 WP choices.
WP #1: spg=51, count=1, dof=1, n_wps=2, wyckoff=[['2f', '2b']]
ID 444-1: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.7 Å³ 0.566, -2.914, 0.001, 0.000 54.630,  0.183,  6.133, -22.8, 21.9s
ID 445-2: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.7 Å³ 0.382, -3.702, 0.032, 0.000 55.916,  0.144,  6.425, -23.4, 1.7s
ID 446-3: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.7 Å³ 0.472, -2.902, 0.001, 0.024 60.096,  0.012,  7.421, -25.5, 2.9s
ID 447-4: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.7 Å³ 0.472, -2.902, 0.001, 0.024 60.096,  0.012,  7.421, -25.5, 3.0s
ID 448-5: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.7 Å³ 0.495, -2.908, 0.002, 0.036 59.780,  0.022,  7.344, -25.3, 14.7s
ID 449-8: *  4   4   51 Pmma           0.26 2f 2b ,  vol=352.7 Å³ 0.495, -2.908, 0.002, 0.036 59.780,  0.022,  7.344, -25.3, 14.7s
WP #2: spg=51, count=1, dof=1, n_wps=1, wyckoff=[['2f']]
ID 450-1: *  2   4   51 Pmma           0.13 2f ,  vol=352.7 Å³ 0.574, -2.877, 0.000, 0.000 54.992,  0.172,  6.214, -23.0, 2.5s
ID 451-2: *  2   4   51 Pmma           0.13 2f ,  vol=352.7 Å³ 0.574, -2.877, 0.000, 0.000 54.992,  0.172,  6.214, -23.0, 2.7s
ID 452-3: *  2   4   51 Pmma           0.13 2f ,  vol=352.7 Å³ 0.503, -2.856, 0.000, 0.000 54.888,  0.175,  6.191, -22.9, 2.6s
ID 453-4: *  2   4   51 Pmma           0.13 2f ,  vol=352.7 Å³ 0.503, -2.856, 0.000, 0.000 54.888,  0.175,  6.191, -22.9, 2.8s
ID 454-5: *  2   4   51 Pmma           0.13 2f ,  vol=352.7 Å³ 0.562, -2.870, 0.000, 0.009 59.159,  0.042,  7.192, -25.0, 11.8s
ID 455-6: *  2   4   51 Pmma           0.13 2f ,  vol=352.7 Å³ 0.562, -2.870, 0.000, 0.009 59.159,  0.042,  7.192, -25.0, 11.9s
ID 456-7: *  2   4   51 Pmma           0.13 2f ,  vol=352.7 Å³ 0.562, -2.870, 0.000, 0.009 59.159,  0.042,  7.192, -25.0, 12.2s
ID 457-8: *  2   4   51 Pmma           0.13 2f ,  vol=352.7 Å³ 0.562, -2.870, 0.000, 0.009 59.159,  0.042,  7.192, -25.0, 12.0s

[Pair 47/3073] vol=176.2 Å³, spg=63, dims=   5.742     5.746     5.341: 6 WP choices.
WP #1: spg=63, count=1, dof=6, n_wps=3, wyckoff=[['8f', '8f', '8f']]
WP #2: spg=63, count=4, dof=2, n_wps=2, wyckoff=[['4c', '4c']]
ID 458-1: *  8   5   63 Cmcm           1.06 4c 4c ,  vol=176.2 Å³ 0.733, -8.296, 0.004, 0.092 10.661,  0.969,  0.234, -2.9, 1.7s [best-energy-ok]
ID 459-2: *  8   5   63 Cmcm           1.06 4c 4c ,  vol=176.2 Å³ 0.601, -8.213, 0.018, 0.365 13.183,  0.952,  0.357, -3.9, 6.7s
ID 460-6: *  8   5   63 Cmcm           1.06 4c 4c ,  vol=176.2 Å³ 0.733, -8.296, 0.004, 0.092 10.661,  0.969,  0.234, -2.9, 2.5s
ID 461-7: *  8   5   63 Cmcm           1.06 4c 4c ,  vol=176.2 Å³ 0.601, -8.213, 0.018, 0.365 13.183,  0.952,  0.357, -3.9, 7.0s
ID 462-8: *  8   5   63 Cmcm           1.06 4c 4c ,  vol=176.2 Å³ 0.301, -8.089, 0.039, 0.016 60.101,  0.011,  7.423, -25.5, 5.5s
Metrics: Wr=10.6615, R2=0.9689, Chi2=0.2336, score=-2.8580, accepted=False, E=-8.2963, dE=0.0160

Final refinement results: Wr=10.6615, R2=0.9689, Chi2=0.2336
Best structure saved to 0510/cifs/Match_N_63.cif
WP #3: spg=63, count=1, dof=2, n_wps=1, wyckoff=[['8g']]
ID 463-1: *  8   5   63 Cmcm           1.06 8g ,  vol=176.2 Å³ 0.301, -8.089, 0.039, 0.016 60.102,  0.011,  7.423, -25.5, 3.9s
ID 464-3: *  8   5   63 Cmcm           1.06 8g ,  vol=176.2 Å³ 0.554, -8.269, 0.006, 0.168  9.209,  0.977,  0.174, -2.3, 10.1s [best-energy-ok]
ID 465-4: *  8   5   63 Cmcm           1.06 8g ,  vol=176.2 Å³ 0.739, -8.304, 0.003, 0.044  7.676,  0.984,  0.121, -1.6, 2.7s [best-energy-ok]
ID 466-5: *  8   5   63 Cmcm           1.06 8g ,  vol=176.2 Å³ 0.739, -8.304, 0.003, 0.044  7.668,  0.984,  0.121, -1.6, 2.9s [best-energy-ok]
ID 467-7: *  8   5   63 Cmcm           1.06 8g ,  vol=176.2 Å³ 0.301, -8.089, 0.038, 0.012 60.102,  0.011,  7.423, -25.5, 3.7s
ID 468-8: *  8   5   63 Cmcm           1.06 8g ,  vol=176.2 Å³ 0.551, -8.269, 0.006, 0.175  9.227,  0.977,  0.175, -2.3, 10.6s
ID 469-9: *  8   5   63 Cmcm           1.06 8g ,  vol=176.2 Å³ 0.739, -8.304, 0.003, 0.044  7.668,  0.984,  0.121, -1.6, 3.1s
Metrics: Wr=7.6683, R2=0.9839, Chi2=0.1208, score=-1.6156, accepted=False, E=-8.3037, dE=0.0086

Final refinement results: Wr=7.6683, R2=0.9839, Chi2=0.1208
Best structure saved to 0510/cifs/Match_N_63.cif
Excellent r2 fit (not strictly accepted: R2=0.9839, Chi2=0.1208, dE_global=0.0086) for spg=63. Will finish remaining WPs for pair 47, then stop.
WP #4: spg=63, count=1, dof=2, n_wps=1, wyckoff=[['8f']]
ID 470-1: *  8   5   63 Cmcm           1.06 8f ,  vol=176.2 Å³ 0.301, -8.089, 0.039, 0.016 60.101,  0.011,  7.423, -25.5, 5.4s
ID 471-3: *  8   5   63 Cmcm           1.06 8f ,  vol=176.2 Å³ 0.713, -8.273, 0.010, 0.310 14.941,  0.939,  0.459, -4.7, 5.1s [best-energy-ok]
ID 472-6: *  8   5   63 Cmcm           1.06 8f ,  vol=176.2 Å³ 0.235, -6.418, 0.053, 0.017
ID 473-7: *  8   5   63 Cmcm           1.06 8f ,  vol=176.2 Å³ 0.301, -8.089, 0.038, 0.027 60.101,  0.011,  7.423, -25.5, 5.8s
Metrics: Wr=14.9408, R2=0.9389, Chi2=0.4587, score=-4.6597, accepted=False, E=-8.2729, dE=0.0394
WP #5: spg=63, count=2, dof=1, n_wps=2, wyckoff=[['4c', '4a']]
ID 474-1: *  8   4   63 Cmcm           1.06 4c 4a ,  vol=176.2 Å³ 0.545, -3.118, 0.001, 0.235 13.080,  0.953,  0.352, -3.9, 12.5s
ID 475-2: *  8   4   63 Cmcm           1.06 4c 4a ,  vol=176.2 Å³ 0.235, -6.418, 0.053, 0.000
ID 476-3: *  8   4   63 Cmcm           1.06 4c 4a ,  vol=176.2 Å³ 0.253, -6.444, 0.053, 0.040
ID 477-4: *  8   4   63 Cmcm           1.06 4c 4a ,  vol=176.2 Å³ 0.253, -6.444, 0.053, 0.040
ID 478-5: *  8   4   63 Cmcm           1.06 4c 4a ,  vol=176.2 Å³ 0.545, -3.118, 0.001, 0.235 13.080,  0.953,  0.352, -3.9, 21.1s
WP #6: spg=63, count=28, dof=1, n_wps=1, wyckoff=[['4c']]
ID 479-1: *  4   4   63 Cmcm           0.53 4c ,  vol=176.2 Å³ 0.602, -3.050, 0.008, 0.066 10.317,  0.971,  0.219, -2.7, 40.4s
ID 480-2: *  4   4   63 Cmcm           0.53 4c ,  vol=176.2 Å³ 0.332, -3.045, 0.007, 0.000 60.104,  0.011,  7.423, -25.5, 3.3s
ID 481-3: *  4   4   63 Cmcm           0.53 4c ,  vol=176.2 Å³ 0.766, -3.078, 0.008, 0.068 10.518,  0.970,  0.227, -2.8, 5.7s
ID 482-4: *  4   4   63 Cmcm           0.53 4c ,  vol=176.2 Å³ 0.766, -3.078, 0.008, 0.068 10.518,  0.970,  0.227, -2.8, 5.8s
ID 483-5: *  4   4   63 Cmcm           0.53 4c ,  vol=176.2 Å³ 0.602, -3.050, 0.008, 0.066 10.317,  0.971,  0.219, -2.7, 40.3s
Stopping after pair 47/3073 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 17m 28.1s
  2) Structure inference: 2h 35m 59.5s
  Total: 2h 53m 27.6s
No acceptance; return best result in spg=63
Best inferred-SG score observed: -1.6156