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CdCo3N_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCdCo3N
Crystal Systemcubic
Input SG221
Solved SG199
R20.9978
Chi20.0248
Rwp/Wr4.6697
Statusaccepted
Valid Structures10
Candidates11
Total Time2m 29.7s
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Search Details

Phase 1 SGs36
Phase 2 Pairs6
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank  6/36: spg=229 | Found 4 cell(s): vol=162.1–1297.2 Å³
Phase 1 — rank  7/36: spg=217 | Found 4 cell(s): vol=162.1–1297.2 Å³
Phase 1 — rank  8/36: spg=211 | Found 4 cell(s): vol=162.1–1297.2 Å³
Phase 1 — rank  9/36: spg=204 | Found 4 cell(s): vol=162.1–1297.2 Å³
Phase 1 — rank 10/36: spg=199 | Found 4 cell(s): vol=162.1–1297.2 Å³
Phase 1 — rank 11/36: spg=197 | Found 4 cell(s): vol=162.1–1297.2 Å³
Phase 1 — rank 12/36: spg=226 | Found 2 cell(s): vol=458.6–1297.2 Å³
Phase 1 — rank 13/36: spg=225 | Found 2 cell(s): vol=458.6–1297.2 Å³
Phase 1 — rank 14/36: spg=219 | Found 2 cell(s): vol=458.6–1297.2 Å³
Phase 1 — rank 15/36: spg=216 | Found 2 cell(s): vol=458.6–1297.2 Å³
Phase 1 — rank 16/36: spg=209 | Found 2 cell(s): vol=458.6–1297.2 Å³
Phase 1 — rank 17/36: spg=202 | Found 2 cell(s): vol=458.6–1297.2 Å³
Phase 1 — rank 18/36: spg=196 | Found 2 cell(s): vol=458.6–1297.2 Å³
Phase 1 — rank 19/36: spg=206 | Found 3 cell(s): vol=458.6–1297.2 Å³
Phase 1 — rank 20/36: spg=214 | Found 2 cell(s): vol=842.5–1297.2 Å³
Phase 1 — rank 21/36: spg=228 | Found 1 cell(s): vol=1297.2 Å³
Phase 1 — rank 22/36: spg=227 | Found 1 cell(s): vol=1297.2 Å³
Phase 1 — rank 23/36: spg=210 | Found 1 cell(s): vol=1297.2 Å³
Phase 1 — rank 24/36: spg=203 | Found 1 cell(s): vol=1297.2 Å³
Phase 1 — rank 25/36: spg=224 | Found 1 cell(s): vol=162.1 Å³
Phase 1 — rank 26/36: spg=223 | Found 1 cell(s): vol=162.1 Å³
Phase 1 — rank 27/36: spg=222 | Found 1 cell(s): vol=162.1 Å³
Phase 1 — rank 28/36: spg=218 | Found 1 cell(s): vol=162.1 Å³
Phase 1 — rank 29/36: spg=208 | Found 1 cell(s): vol=162.1 Å³
Phase 1 — rank 30/36: spg=201 | Found 1 cell(s): vol=162.1 Å³
Phase 1 — rank 31/36: spg=198 | Found 1 cell(s): vol=162.1 Å³
Phase 1 — rank 32/36: spg=230 | Found 1 cell(s): vol=1297.2 Å³
Phase 1 — rank 33/36: spg=220 | Found 1 cell(s): vol=1297.2 Å³
Phase 1 — rank 34/36: spg=205 | Found 1 cell(s): vol=842.5 Å³
Phase 1 — rank 35/36: spg=213 | Found 1 cell(s): vol=842.5 Å³
Phase 1 — rank 36/36: spg=212 | Found 1 cell(s): vol=842.5 Å³
Phase 2: ranked 6 (cell, SPG) pair(s) from 36 seed SPG candidates. Volume range: 57.3–1297.2 Å³ | Total candidates: 11
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     2     221   57.3        0.0002   0         0        0.013        3.856
2     2     221   162.1       0.0002   10        7        0.188        5.453
3     2     225   458.6       0.0002   14        3        0.265        7.712
4     1     199   458.6       0.0002   28        6        0.495        7.712
5     2     204   458.6       0.0002   28        6        0.495        7.712
6     2     225   1297.2      0.0002   60        5        1.129       10.906


[Pair 1/6] vol=57.3 Å³, spg=221, dims=   3.856: 2 WP choices.
WP #1: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1b'], ['3d'], ['1a']]
ID  1-1: *  5   1  221 Pm-3m          8.78 1b 3d 1a ,  vol=57.3 Å³ 0.966, -6.047, 0.008, 0.000  4.672,  0.998,  0.025, -0.4, 7.1s [best-energy-ok]
Metrics: Wr=4.6721, R2=0.9978, Chi2=0.0248, score=-0.3772, accepted=True, E=-6.0471, dE=0.0000

Final refinement results: Wr=4.6721, R2=0.9978, Chi2=0.0248
Best structure saved to 0510/cifs/Match_CdCo3N_221.cif
Accepted solution: spg=221, Wr=4.6721, R2=0.9978, Chi2=0.0248, score=-0.3772, E=-6.0471, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 1 structures have been explored 
WP #2: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1a'], ['3d'], ['1b']]
Accepted solution: spg=221, Wr=4.6721, R2=0.9978, Chi2=0.0248, score=-0.3772, E=-6.0471, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 1 structures have been explored 

[Pair 2/6] vol=162.1 Å³, spg=221, dims=   5.453: 2 WP choices.
WP #1: spg=221, count=8, dof=1, n_wps=4, wyckoff=[['3d'], ['8g', '1a'], ['3c']]
ID  2-3: * 15   2  221 Pm-3m          9.32 3d 8g 1a 3c ,  vol=162.1 Å³ 0.482, -5.158, 0.072, 0.397
ID  3-4: * 15   2  221 Pm-3m          9.32 3d 8g 1a 3c ,  vol=162.1 Å³ 0.482, -5.158, 0.072, 0.397
WP #2: spg=221, count=8, dof=1, n_wps=4, wyckoff=[['3c'], ['8g', '1a'], ['3d']]
ID  4-3: * 15   2  221 Pm-3m          9.32 3c 8g 1a 3d ,  vol=162.1 Å³ 0.487, -4.780, 0.229, 0.018
ID  5-4: * 15   2  221 Pm-3m          9.32 3c 8g 1a 3d ,  vol=162.1 Å³ 0.487, -4.780, 0.229, 0.018

[Pair 3/6] vol=458.6 Å³, spg=225, dims=   7.712: 2 WP choices.
WP #1: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['8c'], ['24e'], ['4b', '4a']]
ID  6-3: * 40   2  225 Fm-3m          8.78 8c 24e 4b 4a ,  vol=458.6 Å³ 0.966, -6.047, 0.008, 0.067  4.673,  0.998,  0.025, -0.4, 2.0s [best-energy-ok]
ID  7-4: * 40   2  225 Fm-3m          8.78 8c 24e 4b 4a ,  vol=458.6 Å³ 0.966, -6.047, 0.008, 0.067  4.673,  0.998,  0.025, -0.4, 1.8s [best-energy-ok]
Metrics: Wr=4.6734, R2=0.9978, Chi2=0.0248, score=-0.3777, accepted=True, E=-6.0469, dE=0.0002

Final refinement results: Wr=4.6734, R2=0.9978, Chi2=0.0248
Best structure saved to 0510/cifs/Match_CdCo3N_225.cif
Accepted solution: spg=225, Wr=4.6734, R2=0.9978, Chi2=0.0248, score=-0.3777, E=-6.0469, dE=0.0002, 
Good fit found for spg=225, but skipping early stop because only 7 structures have been explored 
WP #2: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['4b', '4a'], ['24e'], ['8c']]
Accepted solution: spg=225, Wr=4.6734, R2=0.9978, Chi2=0.0248, score=-0.3777, E=-6.0469, dE=0.0002, 
Good fit found for spg=225, but skipping early stop because only 7 structures have been explored 

[Pair 4/6] vol=458.6 Å³, spg=199, dims=   7.712: 1 WP choices.
WP #1: spg=199, count=4, dof=4, n_wps=4, wyckoff=[['8a'], ['12b', '12b'], ['8a']]
ID  8-1: * 40   5  199 I213           8.78 8a 12b 12b 8a ,  vol=458.6 Å³ 0.966, -6.046, 0.008, 0.076  4.671,  0.998,  0.025, -0.4, 2.0s [best-energy-ok]
ID  9-4: * 40   5  199 I213           8.78 8a 12b 12b 8a ,  vol=458.6 Å³ 0.967, -6.045, 0.009, 0.080  4.699,  0.998,  0.025, -0.4, 3.3s
ID 10-7: * 40   5  199 I213           8.78 8a 12b 12b 8a ,  vol=458.6 Å³ 0.966, -6.047, 0.008, 0.057  4.670,  0.998,  0.025, -0.4, 2.0s [best-energy-ok]
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=4.6697, R2=0.9978, Chi2=0.0248, score=-0.3762, accepted=True, E=-6.0466, dE=0.0005
Early stop: excellent solution found.

Final refinement results: Wr=4.6697, R2=0.9978, Chi2=0.0248
Best structure saved to 0510/cifs/Match_CdCo3N_199.cif
Accepted solution: spg=199, Wr=4.6697, R2=0.9978, Chi2=0.0248, score=-0.3762, E=-6.0466, dE=0.0005, 
Good fit found early: spg=199, R2=0.9978, Chi2=0.0248, dE_global=0.0005. Stopping search after pair 4/6 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 12.6s
  2) Structure inference: 2m 17.1s
  Total: 2m 29.7s
Best solution: spg=199, Wr=4.6697, R2=0.9978, Chi2=0.0248, score=-0.3762, E=-6.0466, dE=0.0005, 
Return best result in spg=199.
Best inferred-SG score observed: -0.3762