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Al3H2Ni3Zr3_189

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAl3H2Ni3Zr3
Crystal Systemhexagonal
Input SG189
Solved SG189
R20.9984
Chi20.0268
Rwp/Wr3.9761
Statusaccepted
Valid Structures26
Candidates42
Total Time11m 54.3s
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Search Details

Phase 1 SGs160
Phase 2 Pairs7
Refined Structures26
Refine Failures0
Reached maximum structure limit and Stop further generation.
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Phase 1 — rank 129/160: spg=59 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 130/160: spg=58 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 131/160: spg=57 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 132/160: spg=56 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 133/160: spg=55 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 134/160: spg=54 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 135/160: spg=53 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 136/160: spg=52 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 137/160: spg=51 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 138/160: spg=50 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 139/160: spg=49 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 140/160: spg=48 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 141/160: spg=47 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 142/160: spg=42 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 143/160: spg=41 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 144/160: spg=40 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 145/160: spg=39 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 146/160: spg=38 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 147/160: spg=37 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 148/160: spg=36 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 149/160: spg=35 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 150/160: spg=34 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 151/160: spg=33 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 152/160: spg=32 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 153/160: spg=31 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 154/160: spg=30 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 155/160: spg=29 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 156/160: spg=28 | Found 30 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 157/160: spg=27 | Found 15 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 158/160: spg=26 | Found 15 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 159/160: spg=25 | Found 15 cell(s): vol=587.4–1438.3 Å³
Phase 1 — rank 160/160: spg=22 | Found 5 cell(s): vol=587.4–1438.3 Å³
Phase 2: ranked 7 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 146.9–587.4 Å³ | Total candidates: 42
Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2).

Pair  WPs   SPG   Volume(Å³)  Chi2    EstTrials Missing  BalScore  Dims
--------------------------------------------------------------------------------------------------------
1     6     189   146.9       0.0003   72        3        0.031        6.757     3.714
2     6     40    587.4       0.0003   762       5        0.250       11.704     7.428     6.757
3     6     40    587.4       0.0003   774       5        0.252       11.704     6.757     7.428
4     6     40    587.4       0.0003   930       5        0.276        7.428    11.704     6.757
5     6     40    587.4       0.0003   984       5        0.284        6.757    11.704     7.428
6     6     40    587.4       0.0003   990       5        0.285        7.428     6.757    11.704
7     6     40    587.4       0.0003   1032      5        0.291        6.757     7.428    11.704


[Pair 1/7] vol=146.9 Å³, spg=189, dims=   6.757     3.714: 6 WP choices.
WP #1: spg=189, count=3, dof=2, n_wps=5, wyckoff=[['3g'], ['2d'], ['3f'], ['2c', '1b']]
ID  1-3: * 11   4  189 P-62m          6.02 3g 2d 3f 2c 1b ,  vol=146.9 Å³ 0.849, -5.486, 0.086, 0.095 51.903,  0.719,  4.570, -20.6, 25.8s [best-energy-ok]
ID  2-4: * 11   4  189 P-62m          6.02 3g 2d 3f 2c 1b ,  vol=146.9 Å³ 0.724, -5.483, 0.140, 0.034 70.641,  0.479,  8.466, -29.2, 7.1s
ID  3-5: * 11   4  189 P-62m          6.02 3g 2d 3f 2c 1b ,  vol=146.9 Å³ 0.730, -5.482, 0.137, 0.129 70.915,  0.475,  8.532, -29.4, 8.0s
ID  4-8: * 11   4  189 P-62m          6.02 3g 2d 3f 2c 1b ,  vol=146.9 Å³ 0.849, -5.486, 0.086, 0.095 53.582,  0.700,  4.871, -21.4, 6.9s
ID  5-9: * 11   4  189 P-62m          6.02 3g 2d 3f 2c 1b ,  vol=146.9 Å³ 0.831, -5.478, 0.090, 0.220 55.515,  0.678,  5.229, -22.2, 7.4s
ID  6-11: * 11   4  189 P-62m          6.02 3g 2d 3f 2c 1b ,  vol=146.9 Å³ 0.724, -5.483, 0.140, 0.034 71.569,  0.465,  8.690, -29.7, 7.1s
ID  7-12: * 11   4  189 P-62m          6.02 3g 2d 3f 2c 1b ,  vol=146.9 Å³ 0.849, -5.486, 0.086, 0.084 53.624,  0.700,  4.879, -21.4, 8.2s
Metrics: Wr=51.9026, R2=0.7189, Chi2=4.5703, score=-20.5968, accepted=False, E=-5.4856, dE=0.0001

Final refinement results: Wr=51.9026, R2=0.7189, Chi2=4.5703
Best structure saved to 0510/cifs/Match_Al3H2Ni3Zr3_189.cif
WP #2: spg=189, count=3, dof=2, n_wps=5, wyckoff=[['3g'], ['2d'], ['2c', '1b'], ['3f']]
ID  8-3: * 11   4  189 P-62m          6.02 3g 2d 2c 1b 3f ,  vol=146.9 Å³ 0.898, -5.753, 0.058, 0.088 26.637,  0.926,  1.204, -9.5, 4.1s [best-energy-ok]
ID  9-5: * 11   4  189 P-62m          6.02 3g 2d 2c 1b 3f ,  vol=146.9 Å³ 0.898, -5.753, 0.057, 0.173 23.633,  0.942,  0.948, -8.2, 11.9s [best-energy-ok]
ID 10-6: * 11   4  189 P-62m          6.02 3g 2d 2c 1b 3f ,  vol=146.9 Å³ 0.896, -5.752, 0.058, 0.199 22.647,  0.946,  0.870, -7.8, 8.8s [best-energy-ok]
ID 11-8: * 11   4  189 P-62m          6.02 3g 2d 2c 1b 3f ,  vol=146.9 Å³ 0.898, -5.753, 0.058, 0.088 23.198,  0.944,  0.913, -8.0, 11.3s
ID 12-9: * 11   4  189 P-62m          6.02 3g 2d 2c 1b 3f ,  vol=146.9 Å³ 0.897, -5.753, 0.058, 0.087 26.813,  0.925,  1.220, -9.6, 5.7s
ID 13-12: * 11   4  189 P-62m          6.02 3g 2d 2c 1b 3f ,  vol=146.9 Å³ 0.896, -5.753, 0.058, 0.080 28.246,  0.917,  1.354, -10.2, 13.6s
Metrics: Wr=22.6468, R2=0.9465, Chi2=0.8701, score=-7.8130, accepted=False, E=-5.7523, dE=0.0006

Final refinement results: Wr=22.6468, R2=0.9465, Chi2=0.8701
Best structure saved to 0510/cifs/Match_Al3H2Ni3Zr3_189.cif
WP #3: spg=189, count=3, dof=2, n_wps=5, wyckoff=[['3f'], ['2d'], ['3g'], ['2c', '1b']]
ID 14-3: * 11   4  189 P-62m          6.02 3f 2d 3g 2c 1b ,  vol=146.9 Å³ 0.885, -5.182, 0.131, 0.099 26.642,  0.926,  1.204, -9.5, 38.1s
ID 15-5: * 11   4  189 P-62m          6.02 3f 2d 3g 2c 1b ,  vol=146.9 Å³ 0.800, -5.267, 0.164, 0.056 63.255,  0.582,  6.788, -25.8, 6.9s
ID 16-6: * 11   4  189 P-62m          6.02 3f 2d 3g 2c 1b ,  vol=146.9 Å³ 0.800, -5.267, 0.163, 0.058 63.229,  0.583,  6.783, -25.8, 6.3s
ID 17-8: * 11   4  189 P-62m          6.02 3f 2d 3g 2c 1b ,  vol=146.9 Å³ 0.885, -5.182, 0.131, 0.099 30.532,  0.903,  1.582, -11.2, 37.3s
ID 18-9: * 11   4  189 P-62m          6.02 3f 2d 3g 2c 1b ,  vol=146.9 Å³ 0.891, -5.182, 0.128, 0.097 30.005,  0.906,  1.527, -10.9, 21.6s
ID 19-12: * 11   4  189 P-62m          6.02 3f 2d 3g 2c 1b ,  vol=146.9 Å³ 0.800, -5.266, 0.168, 0.170 63.150,  0.584,  6.766, -25.7, 6.9s
WP #4: spg=189, count=3, dof=2, n_wps=5, wyckoff=[['3f'], ['2d'], ['2c', '1b'], ['3g']]
ID 20-3: * 11   4  189 P-62m          6.02 3f 2d 2c 1b 3g ,  vol=146.9 Å³ 0.979, -6.156, 0.010, 0.090  4.001,  0.998,  0.027, -0.1, 2.2s [best-energy-ok]
ID 21-4: * 11   4  189 P-62m          6.02 3f 2d 2c 1b 3g ,  vol=146.9 Å³ 0.978, -6.154, 0.011, 0.350  3.998,  0.998,  0.027, -0.1, 2.1s [best-energy-ok]
ID 22-6: * 11   4  189 P-62m          6.02 3f 2d 2c 1b 3g ,  vol=146.9 Å³ 0.980, -6.156, 0.010, 0.061  4.013,  0.998,  0.027, -0.1, 2.7s
ID 23-8: * 11   4  189 P-62m          6.02 3f 2d 2c 1b 3g ,  vol=146.9 Å³ 0.979, -6.156, 0.010, 0.090  3.976,  0.998,  0.027, -0.1, 3.1s [best-energy-ok]
ID 24-9: * 11   4  189 P-62m          6.02 3f 2d 2c 1b 3g ,  vol=146.9 Å³ 0.980, -6.156, 0.010, 0.066  4.000,  0.998,  0.027, -0.1, 2.2s
ID 25-11: * 11   4  189 P-62m          6.02 3f 2d 2c 1b 3g ,  vol=146.9 Å³ 0.978, -6.154, 0.011, 0.350  4.016,  0.998,  0.027, -0.1, 2.1s
ID 26-12: * 11   4  189 P-62m          6.02 3f 2d 2c 1b 3g ,  vol=146.9 Å³ 0.979, -6.156, 0.010, 0.103  4.007,  0.998,  0.027, -0.1, 2.5s
Metrics: Wr=3.9761, R2=0.9984, Chi2=0.0268, score=-0.0983, accepted=True, E=-6.1562, dE=0.0001
Early stop: excellent solution found.

Final refinement results: Wr=3.9761, R2=0.9984, Chi2=0.0268
Best structure saved to 0510/cifs/Match_Al3H2Ni3Zr3_189.cif
Accepted solution: spg=189, Wr=3.9761, R2=0.9984, Chi2=0.0268, score=-0.0983, E=-6.1562, dE=0.0001, 
Good fit found early: spg=189, R2=0.9984, Chi2=0.0268, dE_global=0.0001. Stopping search after pair 1/7 and 4 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 50.2s
  2) Structure inference: 7m 04.1s
  Total: 11m 54.3s
Best solution: spg=189, Wr=3.9761, R2=0.9984, Chi2=0.0268, score=-0.0983, E=-6.1562, dE=0.0001, 
Return best result in spg=189.
Best inferred-SG score observed: -0.0983