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Co2KSe2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCo2KSe2
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9984
Chi20.0252
Rwp/Wr3.8658
Statusaccepted
Valid Structures41
Candidates16
Total Time6m 55.0s
Search Details
Phase 1 SGs64
Phase 2 Pairs7
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 41/64: spg=149 | Found 4 cell(s): vol=608.4–1474.2 ų Phase 1 — rank 42/64: spg=147 | Found 4 cell(s): vol=608.4–1474.2 ų Phase 1 — rank 43/64: spg=145 | Found 4 cell(s): vol=608.4–1474.2 ų Phase 1 — rank 44/64: spg=144 | Found 4 cell(s): vol=608.4–1474.2 ų Phase 1 — rank 45/64: spg=143 | Found 4 cell(s): vol=608.4–1474.2 ų Phase 1 — rank 46/64: spg=139 | Found 3 cell(s): vol=202.8–1014.1 ų Phase 1 — rank 47/64: spg=121 | Found 3 cell(s): vol=202.8–1014.1 ų Phase 1 — rank 48/64: spg=119 | Found 3 cell(s): vol=202.8–1014.1 ų Phase 1 — rank 49/64: spg=107 | Found 3 cell(s): vol=202.8–1014.1 ų Phase 1 — rank 50/64: spg=97 | Found 3 cell(s): vol=202.8–1014.1 ų Phase 1 — rank 51/64: spg=87 | Found 3 cell(s): vol=202.8–1014.1 ų Phase 1 — rank 52/64: spg=82 | Found 3 cell(s): vol=202.8–1014.1 ų Phase 1 — rank 53/64: spg=79 | Found 3 cell(s): vol=202.8–1014.1 ų Phase 1 — rank 54/64: spg=140 | Found 2 cell(s): vol=811.6–1014.1 ų Phase 1 — rank 55/64: spg=120 | Found 2 cell(s): vol=811.6–1014.1 ų Phase 1 — rank 56/64: spg=108 | Found 2 cell(s): vol=811.6–1014.1 ų Phase 1 — rank 57/64: spg=142 | Found 1 cell(s): vol=811.6 ų Phase 1 — rank 58/64: spg=141 | Found 1 cell(s): vol=811.6 ų Phase 1 — rank 59/64: spg=122 | Found 1 cell(s): vol=811.6 ų Phase 1 — rank 60/64: spg=110 | Found 1 cell(s): vol=811.6 ų Phase 1 — rank 61/64: spg=109 | Found 1 cell(s): vol=811.6 ų Phase 1 — rank 62/64: spg=98 | Found 1 cell(s): vol=811.6 ų Phase 1 — rank 63/64: spg=88 | Found 1 cell(s): vol=811.6 ų Phase 1 — rank 64/64: spg=80 | Found 1 cell(s): vol=811.6 ų Phase 2: ranked 7 (cell, SPG) pair(s) from 64 seed SPG candidates. Volume range: 202.8–811.6 ų | Total candidates: 16 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 7 139 202.8 0.0002 78 0 0.013 3.898 13.345 2 3 107 202.8 0.0002 169 0 0.019 3.898 13.345 3 2 139 811.6 0.0024 30 13 0.149 5.512 26.708 4 1 141 811.6 0.0024 62 13 0.214 5.512 26.708 5 1 140 811.6 0.0024 67 13 0.223 5.512 26.708 6 1 122 811.6 0.0024 77 13 0.239 5.512 26.708 7 1 176 608.4 0.0261 130 19 0.839 13.327 3.955 [Pair 1/7] vol=202.8 ų, spg=139, dims= 3.898 13.345: 7 WP choices. WP #1: spg=139, count=3, dof=2, n_wps=3, wyckoff=[['4e'], ['2b'], ['4e']] ID 1-5: * 10 4 139 I4/mmm 5.16 4e 2b 4e , vol=202.8 ų 0.478, -4.230, 0.000, 0.049 ID 2-10: * 10 4 139 I4/mmm 5.16 4e 2b 4e , vol=202.8 ų 0.496, -3.792, 0.026, 0.092 ID 3-13: * 10 4 139 I4/mmm 5.16 4e 2b 4e , vol=202.8 ų 0.475, -4.230, 0.000, 0.128 ID 4-14: * 10 4 139 I4/mmm 5.16 4e 2b 4e , vol=202.8 ų 0.477, -4.230, 0.001, 0.072 ID 5-15: * 10 4 139 I4/mmm 5.16 4e 2b 4e , vol=202.8 ų 0.488, -3.784, 0.017, 0.183 ID 6-19: * 10 4 139 I4/mmm 5.16 4e 2b 4e , vol=202.8 ų 0.477, -4.230, 0.001, 0.072 ID 7-24: * 10 4 139 I4/mmm 5.16 4e 2b 4e , vol=202.8 ų 0.488, -3.784, 0.017, 0.183 ID 8-25: * 10 4 139 I4/mmm 5.16 4e 2b 4e , vol=202.8 ų 0.513, -3.764, 0.056, 0.098 ID 9-26: * 10 4 139 I4/mmm 5.16 4e 2b 4e , vol=202.8 ų 0.470, -4.230, 0.001, 0.089 WP #2: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4e'], ['2a'], ['4c']] ID 10-3: * 10 3 139 I4/mmm 5.16 4e 2a 4c , vol=202.8 ų 0.434, 0.324, 0.192, 0.267 ID 11-4: * 10 3 139 I4/mmm 5.16 4e 2a 4c , vol=202.8 ų 0.434, 0.324, 0.192, 0.267 ID 12-6: * 10 3 139 I4/mmm 5.16 4e 2a 4c , vol=202.8 ų 0.451, 0.339, 0.194, 0.487 ID 13-7: * 10 3 139 I4/mmm 5.16 4e 2a 4c , vol=202.8 ų 0.682, 1.285, 0.084, 0.026 ID 14-9: * 10 3 139 I4/mmm 5.16 4e 2a 4c , vol=202.8 ų 0.682, 1.285, 0.084, 0.026 ID 15-10: * 10 3 139 I4/mmm 5.16 4e 2a 4c , vol=202.8 ų 0.451, 0.339, 0.194, 0.487 ID 16-11: * 10 3 139 I4/mmm 5.16 4e 2a 4c , vol=202.8 ų 0.558, 0.322, 0.185, 0.339 ID 17-12: * 10 3 139 I4/mmm 5.16 4e 2a 4c , vol=202.8 ų 0.558, 0.322, 0.185, 0.339 WP #3: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4c'], ['2a'], ['4e']] ID 18-3: * 10 3 139 I4/mmm 5.16 4c 2a 4e , vol=202.8 ų 0.384, -2.221, 0.034, 0.110 ID 19-4: * 10 3 139 I4/mmm 5.16 4c 2a 4e , vol=202.8 ų 0.384, -2.221, 0.034, 0.110 ID 20-5: * 10 3 139 I4/mmm 5.16 4c 2a 4e , vol=202.8 ų 0.760, -3.019, 0.065, 0.099 ID 21-8: * 10 3 139 I4/mmm 5.16 4c 2a 4e , vol=202.8 ų 0.760, -3.019, 0.065, 0.099 WP #4: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['4e'], ['2b'], ['4d']] ID 22-3: * 10 3 139 I4/mmm 5.16 4e 2b 4d , vol=202.8 ų 0.854, -4.063, 0.015, 0.038 14.480, 0.978, 0.354, -4.4, 24.6s ID 23-4: * 10 3 139 I4/mmm 5.16 4e 2b 4d , vol=202.8 ų 0.854, -4.063, 0.015, 0.038 14.480, 0.978, 0.354, -4.4, 18.0s ID 24-5: * 10 3 139 I4/mmm 5.16 4e 2b 4d , vol=202.8 ų 0.676, -3.637, 0.079, 0.085 ID 25-6: * 10 3 139 I4/mmm 5.16 4e 2b 4d , vol=202.8 ų 0.857, -4.063, 0.013, 0.042 14.480, 0.978, 0.354, -4.4, 17.8s ID 26-7: * 10 3 139 I4/mmm 5.16 4e 2b 4d , vol=202.8 ų 0.506, -3.740, 0.027, 0.070 ID 27-8: * 10 3 139 I4/mmm 5.16 4e 2b 4d , vol=202.8 ų 0.676, -3.637, 0.079, 0.085 ID 28-9: * 10 3 139 I4/mmm 5.16 4e 2b 4d , vol=202.8 ų 0.506, -3.740, 0.027, 0.070 ID 29-10: * 10 3 139 I4/mmm 5.16 4e 2b 4d , vol=202.8 ų 0.857, -4.063, 0.013, 0.042 14.480, 0.978, 0.354, -4.4, 17.8s ID 30-11: * 10 3 139 I4/mmm 5.16 4e 2b 4d , vol=202.8 ų 0.672, -3.637, 0.081, 0.071 ID 31-12: * 10 3 139 I4/mmm 5.16 4e 2b 4d , vol=202.8 ų 0.672, -3.637, 0.081, 0.071 WP #5: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['4d'], ['2b'], ['4e']] ID 32-3: * 10 3 139 I4/mmm 5.16 4d 2b 4e , vol=202.8 ų 0.967, -4.938, 0.009, 0.324 4.073, 0.998, 0.028, -0.1, 2.2s [best-energy-ok] ID 33-4: * 10 3 139 I4/mmm 5.16 4d 2b 4e , vol=202.8 ų 0.967, -4.938, 0.009, 0.324 4.073, 0.998, 0.028, -0.1, 2.4s ID 34-5: * 10 3 139 I4/mmm 5.16 4d 2b 4e , vol=202.8 ų 0.730, -3.997, 0.212, 0.097 ID 35-6: * 10 3 139 I4/mmm 5.16 4d 2b 4e , vol=202.8 ų 0.964, -4.940, 0.004, 0.092 3.866, 0.998, 0.025, -0.1, 1.8s [best-energy-ok] ID 36-7: * 10 3 139 I4/mmm 5.16 4d 2b 4e , vol=202.8 ų 0.965, -4.941, 0.005, 0.047 3.866, 0.998, 0.025, -0.1, 2.6s ID 37-8: * 10 3 139 I4/mmm 5.16 4d 2b 4e , vol=202.8 ų 0.730, -3.997, 0.212, 0.097 ID 38-9: * 10 3 139 I4/mmm 5.16 4d 2b 4e , vol=202.8 ų 0.965, -4.941, 0.005, 0.047 3.866, 0.998, 0.025, -0.1, 2.3s ID 39-10: * 10 3 139 I4/mmm 5.16 4d 2b 4e , vol=202.8 ų 0.964, -4.940, 0.004, 0.092 3.866, 0.998, 0.025, -0.1, 2.1s ID 40-11: * 10 3 139 I4/mmm 5.16 4d 2b 4e , vol=202.8 ų 0.730, -3.997, 0.212, 0.099 ID 41-12: * 10 3 139 I4/mmm 5.16 4d 2b 4e , vol=202.8 ų 0.730, -3.997, 0.212, 0.099 Metrics: Wr=3.8658, R2=0.9984, Chi2=0.0252, score=-0.0537, accepted=True, E=-4.9404, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.8658, R2=0.9984, Chi2=0.0252 Best structure saved to 0510/cifs/Match_Co2KSe2_139.cif Accepted solution: spg=139, Wr=3.8658, R2=0.9984, Chi2=0.0252, score=-0.0537, E=-4.9404, dE=0.0001, Good fit found early: spg=139, R2=0.9984, Chi2=0.0252, dE_global=0.0001. Stopping search after pair 1/7 and 5 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 30.9s 2) Structure inference: 5m 24.1s Total: 6m 55.0s Best solution: spg=139, Wr=3.8658, R2=0.9984, Chi2=0.0252, score=-0.0537, E=-4.9404, dE=0.0001, Return best result in spg=139. Best inferred-SG score observed: -0.0537