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ErPm3_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaErPm3
Crystal Systemhexagonal
Input SG194
Solved SG25
R20.9987
Chi20.0126
Rwp/Wr3.5703
Statusaccepted
Valid Structures109
Candidates938
Total Time29m 09.6s
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Search Details

Phase 1 SGs160
Phase 2 Pairs628
Refined Structures53
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 51-3: *  4   4   47 Pmmm           7.36 1a 2r 1c ,  vol=135.9 Å³ 0.147, -0.706, 0.161, 0.080
ID 52-4: *  4   4   47 Pmmm           7.36 1a 2r 1c ,  vol=135.9 Å³ 0.147, -0.706, 0.162, 0.070
ID 53-5: *  4   4   47 Pmmm           7.36 1a 2r 1c ,  vol=135.9 Å³ 0.147, -0.706, 0.162, 0.070
ID 54-6: *  4   4   47 Pmmm           7.36 1a 2r 1c ,  vol=135.9 Å³ 0.147, -0.706, 0.161, 0.080

[Pair 12/628] vol=68.0 Å³, spg=47, dims=   3.172     5.847     3.663: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2t', '1c']]
ID 55-1: *  4   4   47 Pmmm          14.72 1a 2t 1c ,  vol=68.0 Å³ 0.833, -2.130, 0.091, 0.072 35.566,  0.872,  1.255, -13.2, 9.4s
ID 56-3: *  4   4   47 Pmmm          14.72 1a 2t 1c ,  vol=68.0 Å³ 0.833, -2.130, 0.091, 0.072 35.566,  0.872,  1.255, -13.2, 9.1s
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2r', '1c']]
ID 57-1: *  4   4   47 Pmmm          14.72 1a 2r 1c ,  vol=68.0 Å³ 0.456, -1.844, 0.090, 0.055
ID 58-3: *  4   4   47 Pmmm          14.72 1a 2r 1c ,  vol=68.0 Å³ 0.456, -1.844, 0.090, 0.055

[Pair 13/628] vol=68.0 Å³, spg=47, dims=   3.663     5.847     3.172: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2t', '1c']]
ID 59-1: *  4   4   47 Pmmm          14.72 1a 2t 1c ,  vol=68.0 Å³ 0.406, -1.422, 0.022, 0.173
ID 60-3: *  4   4   47 Pmmm          14.72 1a 2t 1c ,  vol=68.0 Å³ 0.406, -1.422, 0.022, 0.173
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2r', '1c']]
ID 61-1: *  4   4   47 Pmmm          14.72 1a 2r 1c ,  vol=68.0 Å³ 0.310, -0.681, 0.062, 0.141
ID 62-3: *  4   4   47 Pmmm          14.72 1a 2r 1c ,  vol=68.0 Å³ 0.310, -0.681, 0.062, 0.141

[Pair 14/628] vol=68.0 Å³, spg=47, dims=   5.847     3.172     3.663: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2t', '1c']]
ID 63-1: *  4   4   47 Pmmm          14.72 1a 2t 1c ,  vol=68.0 Å³ 0.833, -2.130, 0.091, 0.072 35.566,  0.872,  1.255, -13.2, 8.8s
ID 64-3: *  4   4   47 Pmmm          14.72 1a 2t 1c ,  vol=68.0 Å³ 0.833, -2.130, 0.091, 0.072 35.566,  0.872,  1.255, -13.2, 9.1s
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2r', '1c']]

[Pair 15/628] vol=68.0 Å³, spg=47, dims=   5.847     3.663     3.172: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2t', '1c']]
ID 65-1: *  4   4   47 Pmmm          14.72 1a 2t 1c ,  vol=68.0 Å³ 0.406, -1.422, 0.022, 0.173
ID 66-3: *  4   4   47 Pmmm          14.72 1a 2t 1c ,  vol=68.0 Å³ 0.406, -1.422, 0.022, 0.173
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2r', '1c']]

[Pair 16/628] vol=135.9 Å³, spg=25, dims=   3.665     6.344     5.847: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1c'], ['1d', '1b', '1a']]
ID 67-1: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.656, -1.884, 0.003, 0.096
ID 68-2: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.772, -4.629, 0.001, 0.097 58.487,  0.653,  3.393, -23.1, 4.8s [best-energy-ok]
ID 69-3: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.886, -4.631, 0.001, 0.062 30.932,  0.903,  0.949, -11.2, 12.3s [best-energy-ok]
ID 70-4: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.672, -1.960, 0.001, 0.116
ID 71-5: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.610, -1.899, 0.017, 0.033
ID 72-6: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.885, -4.631, 0.001, 0.035 34.947,  0.876,  1.211, -12.9, 25.5s
ID 73-7: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.811, -4.632, 0.001, 0.075 32.534,  0.893,  1.050, -11.9, 7.3s
ID 74-8: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.421, -0.260, 0.032, 0.057
ID 75-9: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.656, -1.884, 0.003, 0.096
ID 76-10: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.799, -4.631, 0.001, 0.091 32.035,  0.896,  1.018, -11.7, 9.7s
ID 77-11: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.799, -4.631, 0.001, 0.091 53.065,  0.714,  2.793, -20.7, 3.2s
ID 78-12: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.669, -1.958, 0.002, 0.093
ID 79-13: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.811, -4.632, 0.001, 0.068 51.887,  0.727,  2.671, -20.2, 2.9s
ID 80-14: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.891, -4.631, 0.001, 0.062 39.063,  0.845,  1.514, -14.7, 7.4s
ID 81-15: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.891, -4.631, 0.001, 0.081 30.494,  0.906,  0.922, -11.0, 10.5s [best-energy-ok]
ID 82-16: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.221, -0.173, 0.060, 0.042
ID 83-17: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.849, -4.633, 0.001, 0.052 30.735,  0.904,  0.937, -11.1, 16.9s
ID 84-18: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.776, -4.629, 0.001, 0.082 51.607,  0.730,  2.642, -20.1, 3.8s
ID 85-19: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.887, -4.631, 0.001, 0.068 30.293,  0.907,  0.910, -10.9, 55.7s [best-energy-ok]
ID 86-20: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.776, -4.629, 0.001, 0.082 51.607,  0.730,  2.642, -20.1, 3.7s
Metrics: Wr=30.2929, R2=0.9069, Chi2=0.9103, score=-10.9389, accepted=False, E=-4.6310, dE=0.0016

Final refinement results: Wr=30.2929, R2=0.9069, Chi2=0.9103
Best structure saved to 0510/cifs/Match_ErPm3_25.cif

[Pair 17/628] vol=135.9 Å³, spg=25, dims=   3.665     5.847     6.344: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1c'], ['1d', '1b', '1a']]
ID 87-2: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.666, 0.002, 0.096  3.584,  0.999,  0.013, 0.1, 3.6s [best-energy-ok]
ID 88-3: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.666, 0.002, 0.074  3.584,  0.999,  0.013, 0.1, 3.7s
ID 89-4: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.665, 0.002, 0.085  3.587,  0.999,  0.013, 0.1, 3.7s
ID 90-5: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.745, -2.042, 0.020, 0.260
ID 91-6: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.667, 0.002, 0.039  3.732,  0.999,  0.014, 0.0, 3.8s
ID 92-7: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.666, 0.002, 0.100  3.645,  0.999,  0.013, 0.0, 3.9s
ID 93-8: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.419, -0.305, 0.029, 0.359
ID 94-9: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.435, -0.309, 0.025, 0.096
ID 95-10: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.664, 0.002, 0.077  3.660,  0.999,  0.013, 0.0, 3.2s
ID 96-11: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.666, 0.002, 0.088  3.570,  0.999,  0.013, 0.1, 3.5s [best-energy-ok]
ID 97-12: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.666, 0.002, 0.086  3.672,  0.999,  0.013, 0.0, 3.6s
ID 98-13: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.666, 0.002, 0.057  3.583,  0.999,  0.013, 0.1, 3.4s
ID 99-14: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.665, 0.002, 0.084  3.659,  0.999,  0.013, 0.0, 3.1s
ID 100-15: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.922, -4.622, 0.000, 0.065  3.674,  0.999,  0.013, 0.0, 5.6s
ID 101-16: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.702, -2.048, 0.015, 0.099
ID 102-17: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.666, 0.002, 0.096  3.731,  0.999,  0.014, 0.0, 3.1s
ID 103-18: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.665, 0.002, 0.093  3.746,  0.999,  0.014, -0.0, 3.7s
ID 104-19: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.666, 0.002, 0.081  3.736,  0.999,  0.014, 0.0, 3.2s
ID 105-20: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.666, 0.002, 0.065  3.657,  0.999,  0.013, 0.0, 3.5s
ID 106-21: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.665, 0.002, 0.092  3.585,  0.999,  0.013, 0.1, 3.8s
ID 107-22: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.666, 0.002, 0.080  3.734,  0.999,  0.014, 0.0, 3.8s
ID 108-23: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.666, 0.002, 0.049  3.743,  0.999,  0.014, -0.0, 3.5s
ID 109-24: *  4   7   25 Pmm2           7.36 1c 1d 1b 1a ,  vol=135.9 Å³ 0.988, -4.665, 0.002, 0.078  3.731,  0.999,  0.014, 0.0, 3.3s
Metrics: Wr=3.5703, R2=0.9987, Chi2=0.0126, score=0.0674, accepted=True, E=-4.6658, dE=0.0007
Early stop: excellent solution found.

Final refinement results: Wr=3.5703, R2=0.9987, Chi2=0.0126
Best structure saved to 0510/cifs/Match_ErPm3_25.cif
Accepted solution: spg=25, Wr=3.5703, R2=0.9987, Chi2=0.0126, score=0.0674, E=-4.6658, dE=0.0007, 
Good fit found early: spg=25, R2=0.9987, Chi2=0.0126, dE_global=0.0007. Stopping search after pair 17/628 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 50.6s
  2) Structure inference: 16m 19.0s
  Total: 29m 09.6s
Best solution: spg=25, Wr=3.5703, R2=0.9987, Chi2=0.0126, score=0.0674, E=-4.6658, dE=0.0007, 
Return best result in spg=25.
Best inferred-SG score observed: 0.0674