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Cr3Se2Te2_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCr3Se2Te2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9986
Chi20.03
Rwp/Wr3.643
Statusaccepted
Valid Structures48
Candidates57
Total Time29m 35.6s
Search Details
Phase 1 SGs22
Phase 2 Pairs17
Refined Structures35
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 14/22: spg=47 | Found 12 cell(s): vol=1093.1–1116.5 ų Phase 1 — rank 15/22: spg=25 | Found 6 cell(s): vol=1093.1–1116.5 ų Phase 1 — rank 16/22: spg=16 | Found 2 cell(s): vol=1093.1–1116.5 ų Phase 1 — rank 17/22: spg=17 | Found 4 cell(s): vol=1093.1–1116.5 ų Phase 1 — rank 18/22: spg=12 | Found 9 cell(s): vol=319.2–1184.9 ų Phase 1 — rank 19/22: spg=8 | Found 9 cell(s): vol=319.2–1184.9 ų Phase 1 — rank 20/22: spg=5 | Found 9 cell(s): vol=319.2–1184.9 ų Phase 1 — rank 21/22: spg=15 | Found 1 cell(s): vol=1168.4 ų Phase 1 — rank 22/22: spg=9 | Found 1 cell(s): vol=1168.4 ų Phase 2: ranked 17 (cell, SPG) pair(s) from 22 seed SPG candidates. Volume range: 319.2–1184.9 ų | Total candidates: 57 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 3 12 319.2 0.0024 95 3 0.041 13.736 3.892 6.711 62.810 2 1 8 319.2 0.0024 133 3 0.049 13.736 3.892 6.711 62.810 3 1 8 635.3 0.0177 282 6 0.294 13.744 3.872 14.149 57.550 4 2 5 635.3 0.0177 372 6 0.338 13.744 3.872 14.149 57.550 5 1 8 642.9 0.0294 272 9 0.425 13.431 3.918 13.744 62.740 6 5 12 635.3 0.0177 597 6 0.428 13.744 3.872 14.149 57.550 7 2 5 642.9 0.0294 360 9 0.489 13.431 3.918 13.744 62.740 8 1 8 764.6 0.0352 248 12 0.543 12.290 7.295 10.091 57.680 9 3 15 1168.4 0.0164 647 6 0.586 14.169 7.110 13.764 57.420 10 5 12 642.9 0.0294 576 9 0.618 13.431 3.918 13.744 62.740 11 6 12 1184.9 0.0176 1344 3 0.661 6.926 28.145 6.892 61.880 12 2 5 764.6 0.0352 376 12 0.668 12.290 7.295 10.091 57.680 13 5 12 764.6 0.0352 532 12 0.795 12.290 7.295 10.091 57.680 14 2 62 1164.3 0.0151 714 18 0.978 12.218 3.617 26.352 15 6 12 1132.0 0.0154 1656 8 1.019 13.452 6.888 14.171 59.560 16 6 12 1168.4 0.0164 1680 9 1.128 14.169 7.110 13.764 57.420 17 6 12 1108.5 0.0195 1288 11 1.130 6.721 14.543 11.643 76.920 [Pair 1/17] vol=319.2 ų, spg=12, dims= 13.736 3.892 6.711 62.810: 3 WP choices. WP #1: spg=12, count=19, dof=6, n_wps=4, wyckoff=[['4i', '2c'], ['4i'], ['4i']] ID 1-1: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.623, -6.129, 0.017, 0.057 ID 2-3: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.436, -5.894, 0.019, 0.098 ID 3-5: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.877, -5.894, 0.024, 0.199 68.807, 0.491, 10.711, -28.9, 43.2s ID 4-6: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.899, -6.224, 0.011, 0.096 73.728, 0.415, 12.298, -31.3, 4.0s [best-energy-ok] ID 5-7: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.676, -5.763, 0.060, 0.039 ID 6-8: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.846, -6.031, 0.026, 0.063 80.815, 0.297, 14.776, -34.8, 2.9s ID 7-9: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.734, -6.110, 0.017, 0.091 86.165, 0.201, 16.797, -37.5, 9.0s ID 8-10: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.617, -5.917, 0.014, 0.162 ID 9-11: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.981, -6.310, 0.005, 0.090 16.529, 0.971, 0.618, -5.3, 7.6s [best-energy-ok] ID 10-12: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.793, -5.891, 0.029, 0.065 78.957, 0.329, 14.104, -33.9, 4.8s ID 11-13: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.810, -6.027, 0.000, 0.090 85.165, 0.219, 16.410, -37.0, 5.4s ID 12-14: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.909, -6.000, 0.001, 0.059 71.195, 0.455, 11.468, -30.1, 7.6s ID 13-15: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.803, -6.149, 0.012, 0.081 88.961, 0.148, 17.905, -38.9, 2.9s ID 14-16: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.959, -6.010, 0.021, 0.056 53.720, 0.689, 6.529, -21.8, 3.5s ID 15-17: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.512, -6.176, 0.001, 0.085 ID 16-18: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.923, -6.213, 0.015, 0.090 62.994, 0.573, 8.978, -26.1, 3.8s ID 17-19: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.908, -5.999, 0.001, 0.066 79.496, 0.320, 14.298, -34.2, 14.2s ID 18-21: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.804, -5.907, 0.029, 0.105 73.586, 0.417, 12.251, -31.3, 46.1s ID 19-22: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.861, -6.115, 0.026, 0.081 76.449, 0.371, 13.223, -32.7, 3.2s ID 20-23: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.556, -5.703, 0.038, 0.093 ID 21-24: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.743, -6.019, 0.008, 0.094 84.849, 0.225, 16.288, -36.9, 16.2s ID 22-26: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.981, -6.310, 0.005, 0.068 16.529, 0.971, 0.618, -5.3, 8.6s ID 23-28: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.981, -6.310, 0.005, 0.091 16.529, 0.971, 0.618, -5.3, 8.1s [best-energy-ok] ID 24-30: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.420, -5.887, 0.017, 0.239 ID 25-31: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.904, -6.011, 0.009, 0.092 70.707, 0.462, 11.311, -29.9, 52.0s ID 26-32: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.894, -6.146, 0.020, 0.086 76.136, 0.376, 13.115, -32.5, 4.2s ID 27-33: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.706, -5.937, 0.040, 0.050 90.242, 0.124, 18.424, -39.6, 7.0s ID 28-34: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.775, -5.783, 0.054, 0.064 ID 29-38: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.805, -6.107, 0.025, 0.087 84.045, 0.240, 15.981, -36.5, 17.9s ID 30-39: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.981, -6.330, 0.007, 0.073 21.668, 0.949, 1.062, -7.5, 9.4s ID 31-40: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.789, -5.780, 0.055, 0.078 82.911, 0.260, 15.552, -35.9, 46.4s ID 32-41: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.937, -5.823, 0.048, 0.458 71.561, 0.449, 11.586, -30.3, 4.8s ID 33-42: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.798, -6.172, 0.015, 0.094 88.927, 0.149, 17.892, -38.9, 7.1s ID 34-43: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.619, -6.129, 0.016, 0.096 ID 35-44: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.987, -6.351, 0.002, 0.090 21.509, 0.950, 1.047, -7.4, 10.3s Refinement failed; continuing search without refined metrics. ID 36-45: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.847, -6.026, 0.033, 0.077 [refine-failed] ID 37-46: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.510, -6.176, 0.001, 0.072 ID 38-47: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.758, -5.987, 0.005, 0.056 81.924, 0.278, 15.185, -35.4, 16.3s ID 39-48: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.756, -6.056, 0.008, 0.096 87.678, 0.173, 17.392, -38.3, 44.1s ID 40-49: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.708, -6.047, 0.005, 0.072 90.584, 0.117, 18.565, -39.8, 5.5s ID 41-50: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.802, -6.028, 0.002, 0.088 85.031, 0.222, 16.358, -37.0, 4.6s ID 42-51: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.847, -6.000, 0.001, 0.082 80.667, 0.300, 14.722, -34.8, 24.3s ID 43-52: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.747, -6.078, 0.009, 0.059 86.778, 0.190, 17.037, -37.8, 3.4s Refinement failed; continuing search without refined metrics. ID 44-53: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.861, -6.042, 0.012, 0.074 [refine-failed] ID 45-54: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.621, -6.129, 0.018, 0.090 ID 46-55: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.741, -6.181, 0.017, 0.063 91.023, 0.108, 18.745, -40.0, 13.4s ID 47-56: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.981, -6.311, 0.005, 0.095 16.529, 0.971, 0.618, -5.3, 9.0s [best-energy-ok] ID 48-57: * 14 10 12 C2/m 5.92 4i 2c 4i 4i , vol=319.2 ų 0.990, -6.365, 0.000, 0.089 3.643, 0.999, 0.030, 0.0, 8.2s [best-energy-ok] Metrics: Wr=3.6430, R2=0.9986, Chi2=0.0300, score=0.0347, accepted=True, E=-6.3650, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6430, R2=0.9986, Chi2=0.0300 Best structure saved to 0518/cifs/Match_Cr3Se2Te2_12.cif Accepted solution: spg=12, Wr=3.6430, R2=0.9986, Chi2=0.0300, score=0.0347, E=-6.3650, dE=0.0000, Good fit found early: spg=12, R2=0.9986, Chi2=0.0300, dE_global=0.0000. Stopping search after pair 1/17 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 54.8s 2) Structure inference: 18m 40.9s Total: 29m 35.6s Best solution: spg=12, Wr=3.6430, R2=0.9986, Chi2=0.0300, score=0.0347, E=-6.3650, dE=0.0000, Return best result in spg=12. Best inferred-SG score observed: 0.0347