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Ge3Pm_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaGe3Pm
Crystal Systemhexagonal
Input SG194
Solved SG25
R20.9921
Chi20.0771
Rwp/Wr8.7649
Statusaccepted
Valid Structures50
Candidates588
Total Time25m 50.1s
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Search Details

Phase 1 SGs153
Phase 2 Pairs488
Refined Structures37
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 2/488] vol=85.4 Å³, spg=47, dims=   5.124     3.102     5.373: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
ID  1-1: *  4   4   47 Pmmm           7.06 2t 1c 1a ,  vol=85.4 Å³ 0.750, -4.660, 0.036, 0.058 72.245,  0.467,  5.240, -29.2, 17.9s [best-energy-ok]
ID  2-3: *  4   4   47 Pmmm           7.06 2t 1c 1a ,  vol=85.4 Å³ 0.750, -4.660, 0.037, 0.062 72.248,  0.467,  5.240, -29.2, 10.8s
ID  3-4: *  4   4   47 Pmmm           7.06 2t 1c 1a ,  vol=85.4 Å³ 0.750, -4.660, 0.037, 0.062 72.248,  0.467,  5.240, -29.2, 10.8s
ID  4-5: *  4   4   47 Pmmm           7.06 2t 1c 1a ,  vol=85.4 Å³ 0.750, -4.660, 0.036, 0.058 72.245,  0.467,  5.240, -29.2, 11.0s
Metrics: Wr=72.2454, R2=0.4666, Chi2=5.2397, score=-29.2462, accepted=False, E=-4.6598, dE=0.0000

Final refinement results: Wr=72.2454, R2=0.4666, Chi2=5.2397
Best structure saved to 0510/cifs/Match_Ge3Pm_47.cif
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]

[Pair 3/488] vol=85.4 Å³, spg=47, dims=   3.102     5.124     5.373: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
ID  5-1: *  4   4   47 Pmmm           7.06 2t 1c 1a ,  vol=85.4 Å³ 0.750, -4.660, 0.036, 0.058 72.245,  0.467,  5.240, -29.2, 10.8s [best-energy-ok]
ID  6-3: *  4   4   47 Pmmm           7.06 2t 1c 1a ,  vol=85.4 Å³ 0.750, -4.660, 0.037, 0.062 72.248,  0.467,  5.240, -29.2, 11.3s
ID  7-4: *  4   4   47 Pmmm           7.06 2t 1c 1a ,  vol=85.4 Å³ 0.750, -4.660, 0.037, 0.062 72.248,  0.467,  5.240, -29.2, 10.8s
ID  8-5: *  4   4   47 Pmmm           7.06 2t 1c 1a ,  vol=85.4 Å³ 0.750, -4.660, 0.036, 0.058 72.245,  0.467,  5.240, -29.2, 11.0s
Metrics: Wr=72.2454, R2=0.4666, Chi2=5.2397, score=-29.2462, accepted=False, E=-4.6598, dE=0.0000

Final refinement results: Wr=72.2454, R2=0.4666, Chi2=5.2397
Best structure saved to 0510/cifs/Match_Ge3Pm_47.cif
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]
ID  9-1: *  4   4   47 Pmmm           7.06 2r 1c 1a ,  vol=85.4 Å³ 0.724, -4.552, 0.083, 0.093 67.990,  0.528,  4.641, -27.3, 16.5s
ID 10-3: *  4   4   47 Pmmm           7.06 2r 1c 1a ,  vol=85.4 Å³ 0.724, -4.552, 0.082, 0.040 67.998,  0.527,  4.642, -27.3, 10.4s
ID 11-4: *  4   4   47 Pmmm           7.06 2r 1c 1a ,  vol=85.4 Å³ 0.724, -4.552, 0.082, 0.040 67.998,  0.527,  4.642, -27.3, 10.4s
ID 12-5: *  4   4   47 Pmmm           7.06 2r 1c 1a ,  vol=85.4 Å³ 0.724, -4.552, 0.083, 0.093 67.990,  0.528,  4.641, -27.3, 16.5s

[Pair 4/488] vol=170.8 Å³, spg=182, dims=   6.204     5.124: 1 WP choices.
WP #1: spg=182, count=1, dof=1, n_wps=2, wyckoff=[['6g'], ['2d']]
ID 13-3: *  8   3  182 P6322          7.06 6g 2d ,  vol=170.8 Å³ 0.595, -4.695, 0.091, 0.068
ID 14-4: *  8   3  182 P6322          7.06 6g 2d ,  vol=170.8 Å³ 0.595, -4.695, 0.091, 0.028
ID 15-5: *  8   3  182 P6322          7.06 6g 2d ,  vol=170.8 Å³ 0.595, -4.695, 0.091, 0.028
ID 16-6: *  8   3  182 P6322          7.06 6g 2d ,  vol=170.8 Å³ 0.595, -4.695, 0.091, 0.068

[Pair 5/488] vol=170.8 Å³, spg=193, dims=   6.204     5.124: 1 WP choices.
WP #1: spg=193, count=8, dof=1, n_wps=2, wyckoff=[['6g'], ['2b']]
ID 17-1: *  8   3  193 P63/mcm        7.06 6g 2b ,  vol=170.8 Å³ 0.421, -4.594, 0.008, 0.000
ID 18-3: *  8   3  193 P63/mcm        7.06 6g 2b ,  vol=170.8 Å³ 0.430, -4.578, 0.015, 0.258
ID 19-6: *  8   3  193 P63/mcm        7.06 6g 2b ,  vol=170.8 Å³ 0.430, -4.578, 0.015, 0.258

[Pair 6/488] vol=85.4 Å³, spg=25, dims=   5.124     5.373     3.102: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
  Refinement failed; continuing search without refined metrics.
ID 20-1: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.875, -4.881, 0.031, 0.094 [refine-failed]
ID 21-2: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.932, -4.880, 0.026, 0.027 32.183,  0.894,  1.040, -11.7, 11.7s [best-energy-ok]
ID 22-3: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.895, -4.883, 0.030, 0.059 28.734,  0.916,  0.829, -10.3, 21.4s [best-energy-ok]
ID 23-4: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.917, -4.883, 0.028, 0.097 27.763,  0.921,  0.774, -9.9, 23.2s [best-energy-ok]
ID 24-5: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.432, -4.255, 0.119, 0.000
  Refinement failed; continuing search without refined metrics.
ID 25-6: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.895, -4.883, 0.030, 0.059 [refine-failed]
ID 26-7: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.932, -4.880, 0.026, 0.041 32.711,  0.891,  1.074, -12.0, 12.1s
ID 27-8: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.671, -4.832, 0.042, 0.238
ID 28-9: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.432, -4.255, 0.119, 0.000
ID 29-10: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.882, -4.881, 0.030, 0.182 34.384,  0.879,  1.187, -12.7, 27.9s
  Refinement failed; continuing search without refined metrics.
ID 30-11: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.882, -4.881, 0.030, 0.182 [refine-failed]
ID 31-12: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.922, -4.882, 0.027, 0.097 30.171,  0.907,  0.914, -10.9, 14.9s
Metrics: Wr=27.7627, R2=0.9212, Chi2=0.7738, score=-9.8780, accepted=False, E=-4.8828, dE=0.0005

Final refinement results: Wr=27.7627, R2=0.9212, Chi2=0.7738
Best structure saved to 0510/cifs/Match_Ge3Pm_25.cif

[Pair 7/488] vol=85.4 Å³, spg=25, dims=   5.124     3.102     5.373: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
ID 32-1: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.978, -4.891, 0.011, 0.073  8.935,  0.992,  0.080, -2.1, 2.5s [best-energy-ok]
ID 33-2: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.977, -4.893, 0.012, 0.055  9.069,  0.992,  0.083, -2.2, 2.8s
ID 34-3: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.972, -4.891, 0.016, 0.083 12.885,  0.983,  0.167, -3.7, 2.0s
ID 35-4: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.973, -4.892, 0.015, 0.078  8.798,  0.992,  0.078, -2.0, 2.3s [best-energy-ok]
ID 36-5: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.978, -4.891, 0.011, 0.078  8.765,  0.992,  0.077, -2.0, 2.6s [best-energy-ok]
ID 37-6: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.974, -4.892, 0.016, 0.079  8.795,  0.992,  0.078, -2.0, 2.4s
ID 38-7: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.974, -4.892, 0.013, 0.097  8.796,  0.992,  0.078, -2.0, 2.3s
ID 39-8: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.950, -4.856, 0.029, 0.431  8.809,  0.992,  0.078, -2.1, 2.8s
ID 40-9: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.978, -4.891, 0.011, 0.073  8.935,  0.992,  0.080, -2.1, 2.6s
ID 41-10: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.978, -4.891, 0.011, 0.091  8.773,  0.992,  0.077, -2.0, 3.0s
ID 42-11: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.978, -4.891, 0.011, 0.091  8.953,  0.992,  0.080, -2.1, 3.0s
ID 43-12: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.977, -4.891, 0.010, 0.091  9.005,  0.992,  0.081, -2.1, 2.8s
ID 44-13: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.977, -4.893, 0.013, 0.022  8.978,  0.992,  0.081, -2.1, 2.6s
ID 45-14: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.959, -4.886, 0.022, 0.067  8.784,  0.992,  0.077, -2.0, 2.7s
ID 46-15: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.971, -4.891, 0.016, 0.093  9.369,  0.991,  0.088, -2.3, 2.7s
ID 47-17: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.977, -4.893, 0.012, 0.070  8.816,  0.992,  0.078, -2.1, 2.8s
ID 48-18: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.977, -4.893, 0.012, 0.095  8.812,  0.992,  0.078, -2.1, 2.6s
ID 49-19: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.963, -4.887, 0.021, 0.092  8.801,  0.992,  0.078, -2.0, 2.2s
ID 50-20: *  4   7   25 Pmm2           7.06 1d 1b 1a 1c ,  vol=85.4 Å³ 0.977, -4.893, 0.012, 0.095  8.812,  0.992,  0.078, -2.1, 2.8s
Metrics: Wr=8.7649, R2=0.9921, Chi2=0.0771, score=-2.0332, accepted=True, E=-4.8910, dE=0.0020
Early stop: excellent solution found.

Final refinement results: Wr=8.7649, R2=0.9921, Chi2=0.0771
Best structure saved to 0510/cifs/Match_Ge3Pm_25.cif
Accepted solution: spg=25, Wr=8.7649, R2=0.9921, Chi2=0.0771, score=-2.0332, E=-4.8910, dE=0.0020, 
Good fit found early: spg=25, R2=0.9921, Chi2=0.0771, dE_global=0.0020. Stopping search after pair 7/488 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 24.8s
  2) Structure inference: 12m 25.3s
  Total: 25m 50.1s
Best solution: spg=25, Wr=8.7649, R2=0.9921, Chi2=0.0771, score=-2.0332, E=-4.8910, dE=0.0020, 
Return best result in spg=25.
Best inferred-SG score observed: -2.0332