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Cl7Na_200

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCl7Na
Crystal Systemcubic
Input SG200
Solved SG200
R20.9984
Chi20.0374
Rwp/Wr3.8028
Statusaccepted
Valid Structures10
Candidates12
Total Time4m 31.5s
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Search Details

Phase 1 SGs76
Phase 2 Pairs11
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
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Phase 1 — rank 35/76: spg=161 | Found 2 cell(s): vol=695.7–1391.7 Å³
Phase 1 — rank 36/76: spg=160 | Found 2 cell(s): vol=695.7–1391.7 Å³
Phase 1 — rank 37/76: spg=155 | Found 2 cell(s): vol=695.7–1391.7 Å³
Phase 1 — rank 38/76: spg=148 | Found 2 cell(s): vol=695.7–1391.7 Å³
Phase 1 — rank 39/76: spg=146 | Found 2 cell(s): vol=695.7–1391.7 Å³
Phase 1 — rank 40/76: spg=165 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 41/76: spg=158 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 42/76: spg=154 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 43/76: spg=153 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 44/76: spg=152 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 45/76: spg=151 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 46/76: spg=145 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 47/76: spg=144 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 48/76: spg=164 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 49/76: spg=163 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 50/76: spg=162 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 51/76: spg=159 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 52/76: spg=157 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 53/76: spg=156 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 54/76: spg=150 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 55/76: spg=149 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 56/76: spg=147 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 57/76: spg=143 | Found 5 cell(s): vol=695.8–1391.6 Å³
Phase 1 — rank 58/76: spg=110 | Found 3 cell(s): vol=927.8–1311.9 Å³
Phase 1 — rank 59/76: spg=139 | Found 5 cell(s): vol=463.9–1311.9 Å³
Phase 1 — rank 60/76: spg=121 | Found 5 cell(s): vol=463.9–1311.9 Å³
Phase 1 — rank 61/76: spg=119 | Found 5 cell(s): vol=463.9–1311.9 Å³
Phase 1 — rank 62/76: spg=107 | Found 5 cell(s): vol=463.9–1311.9 Å³
Phase 1 — rank 63/76: spg=97 | Found 5 cell(s): vol=463.9–1311.9 Å³
Phase 1 — rank 64/76: spg=87 | Found 5 cell(s): vol=463.9–1311.9 Å³
Phase 1 — rank 65/76: spg=82 | Found 5 cell(s): vol=463.9–1311.9 Å³
Phase 1 — rank 66/76: spg=79 | Found 5 cell(s): vol=463.9–1311.9 Å³
Phase 1 — rank 67/76: spg=122 | Found 4 cell(s): vol=701.3–1311.9 Å³
Phase 1 — rank 68/76: spg=109 | Found 4 cell(s): vol=701.3–1311.9 Å³
Phase 1 — rank 69/76: spg=98 | Found 4 cell(s): vol=701.3–1311.9 Å³
Phase 1 — rank 70/76: spg=80 | Found 4 cell(s): vol=701.3–1311.9 Å³
Phase 1 — rank 71/76: spg=141 | Found 2 cell(s): vol=701.3–1311.9 Å³
Phase 1 — rank 72/76: spg=88 | Found 2 cell(s): vol=701.3–1311.9 Å³
Phase 1 — rank 73/76: spg=142 | Found 1 cell(s): vol=1311.9 Å³
Phase 1 — rank 74/76: spg=140 | Found 4 cell(s): vol=463.9–1311.9 Å³
Phase 1 — rank 75/76: spg=120 | Found 4 cell(s): vol=463.9–1311.9 Å³
Phase 1 — rank 76/76: spg=108 | Found 4 cell(s): vol=463.9–1311.9 Å³
Phase 2: ranked 11 (cell, SPG) pair(s) from 76 seed SPG candidates. Volume range: 231.9–1391.7 Å³ | Total candidates: 12
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     1     215   231.9       0.0002   6         2        0.011        6.144
2     1     200   231.9       0.0002   6         2        0.011        6.144
3     1     166   695.7       0.0001   30        2        0.036        8.689    10.639
4     1     160   695.7       0.0001   80        2        0.058        8.689    10.639
5     1     187   695.8       0.0001   68        22       0.149        8.688    10.644
6     2     166   1391.7      0.0001   163       8        0.211        8.688    21.291
7     1     160   1391.7      0.0001   168       8        0.214        8.688    21.291
8     1     187   1391.6      0.0001   90        25       0.257        8.688    21.288
9     1     187   1072.9      0.0043   90        23       0.907        7.091    24.639
10    1     187   1339.7      0.0040   102       20       0.982        7.096    30.719
11    1     187   977.2       0.0301   86        24       1.878       12.302     7.456


[Pair 1/11] vol=231.9 Å³, spg=215, dims=   6.144: 1 WP choices.
WP #1: spg=215, count=1, dof=1, n_wps=3, wyckoff=[['4e', '3c'], ['1a']]
ID  1-3: *  8   2  215 P-43m          1.94 4e 3c 1a ,  vol=231.9 Å³ 0.425, -1.626, 0.024, 0.426
ID  2-4: *  8   2  215 P-43m          1.94 4e 3c 1a ,  vol=231.9 Å³ 0.458, -1.658, 0.015, 0.060
ID  3-5: *  8   2  215 P-43m          1.94 4e 3c 1a ,  vol=231.9 Å³ 0.458, -1.658, 0.015, 0.060
ID  4-6: *  8   2  215 P-43m          1.94 4e 3c 1a ,  vol=231.9 Å³ 0.425, -1.626, 0.024, 0.426

[Pair 2/11] vol=231.9 Å³, spg=200, dims=   6.144: 1 WP choices.
WP #1: spg=200, count=1, dof=1, n_wps=3, wyckoff=[['6g', '1b'], ['1a']]
ID  5-3: *  8   2  200 Pm-3           1.94 6g 1b 1a ,  vol=231.9 Å³ 0.933, -1.945, 0.004, 0.073 16.381,  0.970,  0.693, -5.2, 9.0s [best-energy-ok]
ID  6-4: *  8   2  200 Pm-3           1.94 6g 1b 1a ,  vol=231.9 Å³ 0.955, -1.999, 0.002, 0.017  3.803,  0.998,  0.037, -0.0, 2.2s [best-energy-ok]
ID  7-5: *  8   2  200 Pm-3           1.94 6g 1b 1a ,  vol=231.9 Å³ 0.955, -1.999, 0.002, 0.017  3.803,  0.998,  0.037, -0.0, 2.0s
ID  8-6: *  8   2  200 Pm-3           1.94 6g 1b 1a ,  vol=231.9 Å³ 0.933, -1.945, 0.004, 0.073 16.381,  0.970,  0.693, -5.2, 2.2s
Metrics: Wr=3.8028, R2=0.9984, Chi2=0.0374, score=-0.0310, accepted=True, E=-1.9993, dE=0.0000

Final refinement results: Wr=3.8028, R2=0.9984, Chi2=0.0374
Best structure saved to 0510/cifs/Match_Cl7Na_200.cif
Accepted solution: spg=200, Wr=3.8028, R2=0.9984, Chi2=0.0374, score=-0.0310, E=-1.9993, dE=0.0000, 
Good fit found for spg=200, but skipping early stop because only 8 structures have been explored 

[Pair 3/11] vol=695.7 Å³, spg=166, dims=   8.689    10.639: 1 WP choices.
WP #1: spg=166, count=1, dof=3, n_wps=5, wyckoff=[['6c', '6c', '6c', '3b'], ['3a']]

[Pair 4/11] vol=695.7 Å³, spg=160, dims=   8.689    10.639: 1 WP choices.
WP #1: spg=160, count=1, dof=8, n_wps=8, wyckoff=[['3a', '3a', '3a', '3a', '3a', '3a', '3a'], ['3a']]

[Pair 5/11] vol=695.8 Å³, spg=187, dims=   8.688    10.644: 1 WP choices.
WP #1: spg=187, count=1, dof=8, n_wps=8, wyckoff=[['6n', '3k', '3k', '3j', '3j', '2h', '1e'], ['3j']]
ID  9-4: * 24  10  187 P-6m2          1.94 6n 3k 3k 3j 3j 2h 1e 3j ,  vol=695.8 Å³ 0.725, -1.806, 0.018, 0.230 81.028,  0.276, 16.967, -35.4, 4.5s
ID 10-38: * 24  10  187 P-6m2          1.94 6n 3k 3k 3j 3j 2h 1e 3j ,  vol=695.8 Å³ 0.680, -1.781, 0.027, 0.090
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution found and structure budget reached (10/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 2m 02.6s
  2) Structure inference: 2m 28.9s
  Total: 4m 31.5s
Best solution: spg=200, Wr=3.8028, R2=0.9984, Chi2=0.0374, score=-0.0310, E=-1.9993, dE=0.0000, 
Return best result in spg=200.
Best inferred-SG score observed: -0.0310