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Co3Se4_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCo3Se4
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9984
Chi20.0319
Rwp/Wr3.8312
Statusaccepted
Valid Structures33
Candidates24
Total Time25m 50.6s
Search Details
Phase 1 SGs28
Phase 2 Pairs15
Refined Structures26
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 1/28: spg=57 | Found 4 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 2/28: spg=29 | Found 4 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 3/28: spg=62 | Found 4 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 4/28: spg=33 | Found 4 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 5/28: spg=55 | Found 7 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 6/28: spg=32 | Found 7 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 7/28: spg=51 | Found 11 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 8/28: spg=28 | Found 11 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 9/28: spg=26 | Found 10 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 10/28: spg=18 | Found 9 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 11/28: spg=19 | Found 3 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 12/28: spg=58 | Found 1 cell(s): vol=1187.5 ų Phase 1 — rank 13/28: spg=34 | Found 1 cell(s): vol=1187.5 ų Phase 1 — rank 14/28: spg=17 | Found 10 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 15/28: spg=53 | Found 1 cell(s): vol=1187.5 ų Phase 1 — rank 16/28: spg=30 | Found 1 cell(s): vol=1187.5 ų Phase 1 — rank 17/28: spg=59 | Found 6 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 18/28: spg=31 | Found 6 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 19/28: spg=47 | Found 21 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 20/28: spg=25 | Found 11 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 21/28: spg=16 | Found 4 cell(s): vol=1091.5–1187.5 ų Phase 1 — rank 22/28: spg=49 | Found 1 cell(s): vol=1187.5 ų Phase 1 — rank 23/28: spg=27 | Found 1 cell(s): vol=1187.5 ų Phase 1 — rank 24/28: spg=12 | Found 6 cell(s): vol=227.0–935.1 ų Phase 1 — rank 25/28: spg=8 | Found 6 cell(s): vol=227.0–935.1 ų Phase 1 — rank 26/28: spg=5 | Found 6 cell(s): vol=227.0–935.1 ų Phase 1 — rank 27/28: spg=15 | Found 1 cell(s): vol=454.3 ų Phase 1 — rank 28/28: spg=9 | Found 1 cell(s): vol=454.3 ų Phase 2: ranked 15 (cell, SPG) pair(s) from 28 seed SPG candidates. Volume range: 227.0–1091.5 ų | Total candidates: 24 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(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 1 12 227.0 0.0022 51 2 0.030 11.815 3.576 6.170 60.540 2 1 5 227.0 0.0022 63 2 0.034 11.815 3.576 6.170 60.540 3 2 15 454.3 0.0067 133 3 0.126 11.820 3.577 12.347 60.490 4 1 9 454.3 0.0067 182 3 0.147 11.820 3.577 12.347 60.490 5 1 5 454.3 0.0054 162 6 0.169 11.820 3.577 12.347 60.490 6 1 8 454.3 0.0054 222 6 0.198 11.820 3.577 12.347 60.490 7 2 12 681.1 0.0063 291 8 0.333 11.800 10.745 6.162 60.660 8 6 12 454.3 0.0054 731 6 0.359 11.820 3.577 12.347 60.490 9 2 12 692.7 0.0133 302 9 0.488 10.565 6.374 10.884 70.940 10 2 12 689.7 0.0123 328 9 0.491 10.570 6.372 12.422 55.520 11 1 12 935.1 0.0410 197 11 0.786 10.863 7.030 12.380 81.550 12 1 57 1091.5 0.0093 397 23 0.940 21.641 16.102 3.132 13 1 55 1091.5 0.0132 348 21 0.970 21.641 16.102 3.132 14 1 55 1091.5 0.0132 348 21 0.970 16.102 21.641 3.132 15 1 62 1091.5 0.0136 382 22 1.053 16.102 3.132 21.641 [Pair 1/15] vol=227.0 ų, spg=12, dims= 11.815 3.576 6.170 60.540: 1 WP choices. WP #1: spg=12, count=1, dof=6, n_wps=4, wyckoff=[['4i', '2d'], ['4i', '4i']] ID 1-5: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.926, -5.002, 0.068, 0.078 63.280, 0.569, 8.700, -26.2, 14.0s [best-energy-ok] ID 2-7: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.793, -4.883, 0.018, 0.082 86.902, 0.187, 16.408, -37.8, 3.4s ID 3-8: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.589, -5.085, 0.045, 0.082 ID 4-9: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.842, -4.961, 0.046, 0.097 68.561, 0.494, 10.213, -28.7, 10.8s ID 5-10: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.982, -5.297, 0.009, 0.091 21.427, 0.951, 0.997, -7.3, 12.8s [best-energy-ok] ID 6-11: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.853, -5.037, 0.035, 0.073 85.054, 0.221, 15.718, -36.8, 36.6s ID 7-12: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.793, -5.195, 0.071, 0.080 83.522, 0.249, 15.156, -36.1, 5.8s ID 8-14: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.806, -5.177, 0.022, 0.079 82.346, 0.270, 14.733, -35.5, 50.7s ID 9-15: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.738, -5.055, 0.043, 0.077 80.970, 0.294, 14.244, -34.8, 11.1s ID 10-18: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.982, -5.298, 0.008, 0.076 17.230, 0.968, 0.645, -5.6, 13.8s [best-energy-ok] ID 11-21: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.984, -5.302, 0.006, 0.159 3.832, 0.998, 0.032, -0.0, 7.2s [best-energy-ok] ID 12-22: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.896, -5.125, 0.050, 0.050 67.595, 0.508, 9.927, -28.3, 36.2s ID 13-23: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.639, -4.935, 0.097, 0.088 ID 14-24: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.736, -4.967, 0.027, 0.090 86.437, 0.196, 16.233, -37.5, 8.0s ID 15-26: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.787, -5.177, 0.021, 0.057 83.931, 0.242, 15.305, -36.3, 48.7s ID 16-28: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.790, -5.195, 0.072, 0.057 83.605, 0.248, 15.186, -36.1, 23.8s ID 17-30: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.592, -4.859, 0.104, 0.086 ID 18-31: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.780, -5.195, 0.073, 0.064 82.939, 0.260, 14.945, -35.8, 52.6s ID 19-32: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.781, -5.194, 0.070, 0.061 83.804, 0.244, 15.259, -36.2, 41.9s ID 20-33: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.667, -4.841, 0.112, 0.074 ID 21-34: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.783, -5.000, 0.043, 0.075 86.578, 0.193, 16.286, -37.6, 3.4s ID 22-38: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.645, -4.727, 0.130, 0.064 ID 23-39: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.890, -5.140, 0.045, 0.026 77.551, 0.353, 13.067, -33.1, 45.8s ID 24-40: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.793, -5.195, 0.071, 0.080 83.522, 0.249, 15.156, -36.1, 5.9s ID 25-41: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.984, -5.303, 0.003, 0.066 3.839, 0.998, 0.032, -0.0, 7.5s ID 26-42: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.984, -5.304, 0.003, 0.086 3.831, 0.998, 0.032, -0.0, 8.9s [best-energy-ok] ID 27-43: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.897, -4.984, 0.043, 0.085 75.153, 0.392, 12.271, -31.9, 5.6s ID 28-44: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.639, -4.931, 0.106, 0.074 ID 29-47: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.945, -5.013, 0.068, 0.073 76.178, 0.375, 12.608, -32.4, 47.3s ID 30-48: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.715, -4.964, 0.021, 0.082 91.307, 0.103, 18.113, -40.0, 5.4s ID 31-49: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.722, -4.964, 0.020, 0.094 90.882, 0.111, 17.945, -39.8, 5.1s ID 32-50: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.679, -4.891, 0.019, 0.090 ID 33-51: * 14 10 12 C2/m 7.21 4i 2d 4i 4i , vol=227.0 ų 0.731, -4.967, 0.023, 0.078 88.278, 0.161, 16.932, -38.5, 3.2s Metrics: Wr=3.8312, R2=0.9984, Chi2=0.0319, score=-0.0412, accepted=True, E=-5.3035, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8312, R2=0.9984, Chi2=0.0319 Best structure saved to 0518/cifs/Match_Co3Se4_12.cif Accepted solution: spg=12, Wr=3.8312, R2=0.9984, Chi2=0.0319, score=-0.0412, E=-5.3035, dE=0.0000, Good fit found early: spg=12, R2=0.9984, Chi2=0.0319, dE_global=0.0000. Stopping search after pair 1/15 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 50.0s 2) Structure inference: 15m 00.6s Total: 25m 50.6s Best solution: spg=12, Wr=3.8312, R2=0.9984, Chi2=0.0319, score=-0.0412, E=-5.3035, dE=0.0000, Return best result in spg=12. Best inferred-SG score observed: -0.0412