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S8Sm3Yb3_5

Solved Structure

No saved CIF is available for this run. The log and PXRD CSV remain available for inspection.
Energy-R2 Fit

No Energy-R2 PNG is available for this run.
Run Summary

FormulaS8Sm3Yb3
Crystal Systemmonoclinic
Input SG5
Solved SGn/a
R2n/a
Chi2n/a
Rwp/Wrn/a
Statusno_saved_cif
Valid Structures3
Candidates12
Total Time5h 39m 14.7s
Download PXRD CSV Download Log
Search Details

Phase 1 SGs45
Phase 2 Pairs6
Refined Structures0
Refine Failures0
Log Preview

Phase 1 — rank 37/45: spg=7 | Found 15 cell(s): vol=646.6–1008.7 Å³
Phase 1 — rank 38/45: spg=11 | Found 5 cell(s): vol=646.6–1008.7 Å³
Phase 1 — rank 39/45: spg=4 | Found 5 cell(s): vol=646.6–1008.7 Å³
Phase 1 — rank 40/45: spg=10 | Found 9 cell(s): vol=646.6–1008.7 Å³
Phase 1 — rank 41/45: spg=6 | Found 9 cell(s): vol=646.6–1008.7 Å³
Phase 1 — rank 42/45: spg=3 | Found 9 cell(s): vol=646.6–1008.7 Å³
Phase 1 — rank 43/45: spg=12 | Found 1 cell(s): vol=990.9 Å³
Phase 1 — rank 44/45: spg=8 | Found 1 cell(s): vol=990.9 Å³
Phase 1 — rank 45/45: spg=5 | Found 1 cell(s): vol=990.9 Å³
Phase 2: ranked 6 (cell, SPG) pair(s) from 45 seed SPG candidates. Volume range: 646.6–769.1 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     2     10    646.6       0.0120   216       7        0.095        6.274    29.735     3.638    72.310
2     2     10    740.0       0.0196   216       6        0.115        3.635    34.063     6.235    73.480
3     2     10    669.4       0.0170   240       13       0.154        7.576    29.489     3.471    59.660
4     2     10    669.7       0.0170   216       22       0.188        6.551    29.489     3.473    86.500
5     2     10    769.1       0.0179   288       24       0.247        9.369    23.845     3.542    76.430
6     2     10    769.1       0.0180   312       25       0.263       10.765    23.845     3.542    57.780


[Pair 1/6] vol=646.6 Å³, spg=10, dims=   6.274    29.735     3.638    72.310: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 2/6] vol=740.0 Å³, spg=10, dims=   3.635    34.063     6.235    73.480: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 3/6] vol=669.4 Å³, spg=10, dims=   7.576    29.489     3.471    59.660: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 4/6] vol=669.7 Å³, spg=10, dims=   6.551    29.489     3.473    86.500: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 5/6] vol=769.1 Å³, spg=10, dims=   9.369    23.845     3.542    76.430: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]
ID  1-145: * 28  28   10 P2/m           5.30 2n 2n 2n 2n 2m 2m 2m 1h 1a 2n 2m 2m 2n 2m 1f 1d ,  vol=769.1 Å³ nan, -0.853, 0.000, 0.000

[Pair 6/6] vol=769.1 Å³, spg=10, dims=  10.765    23.845     3.542    57.780: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 1/6] vol=646.6 Å³, spg=10, dims=   6.274    29.735     3.638    72.310: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 2/6] vol=740.0 Å³, spg=10, dims=   3.635    34.063     6.235    73.480: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 3/6] vol=669.4 Å³, spg=10, dims=   7.576    29.489     3.471    59.660: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 4/6] vol=669.7 Å³, spg=10, dims=   6.551    29.489     3.473    86.500: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 5/6] vol=769.1 Å³, spg=10, dims=   9.369    23.845     3.542    76.430: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]
ID  2-145: * 28  28   10 P2/m           5.30 2n 2n 2n 2n 2m 2m 2m 1h 1a 2n 2m 2m 2n 2m 1f 1d ,  vol=769.1 Å³ nan, -0.853, 0.000, 0.000

[Pair 6/6] vol=769.1 Å³, spg=10, dims=  10.765    23.845     3.542    57.780: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 1/6] vol=646.6 Å³, spg=10, dims=   6.274    29.735     3.638    72.310: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 2/6] vol=740.0 Å³, spg=10, dims=   3.635    34.063     6.235    73.480: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 3/6] vol=669.4 Å³, spg=10, dims=   7.576    29.489     3.471    59.660: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 4/6] vol=669.7 Å³, spg=10, dims=   6.551    29.489     3.473    86.500: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]

[Pair 5/6] vol=769.1 Å³, spg=10, dims=   9.369    23.845     3.542    76.430: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]
ID  3-145: * 28  28   10 P2/m           5.30 2n 2n 2n 2n 2m 2m 2m 1h 1a 2n 2m 2m 2n 2m 1f 1d ,  vol=769.1 Å³ nan, -0.853, 0.000, 0.000

[Pair 6/6] vol=769.1 Å³, spg=10, dims=  10.765    23.845     3.542    57.780: 2 WP choices.
WP #1: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '1f', '1d'], ['2n', '2m', '2m']]
WP #2: spg=10, count=1, dof=24, n_wps=16, wyckoff=[['2n', '2n', '2n', '2n', '2m', '2m', '2m', '1h', '1a'], ['2n', '2m', '2m'], ['2n', '2m', '1f', '1d']]
Timing breakdown:
  1) SPG + cell inference: 22m 56.5s
  2) Structure inference: 5h 16m 18.2s
  Total: 5h 39m 14.7s