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Cs3I4Li_11

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCs3I4Li
Crystal Systemmonoclinic
Input SG11
Solved SG11
R20.9945
Chi20.166
Rwp/Wr7.0886
Statusbest_result
Valid Structures916
Candidates24
Total Time12h 52m 28.3s
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Search Details

Phase 1 SGs5
Phase 2 Pairs12
Refined Structures115
Refine Failures452
Reached maximum structure limit and Stop further generation.
Log Preview

ID 863-61: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.817, -2.412, 0.011, 0.063 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 864-62: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.787, -2.108, 0.011, 0.088 [refine-failed]
ID 865-63: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.591, -1.829, 0.028, 0.091
ID 866-64: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.721, -2.416, 0.010, 0.076 90.013,  0.118, 26.772, -41.2, 47.9s
  Refinement failed; continuing search without refined metrics.
ID 867-69: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.772, -2.501, 0.009, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 868-71: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.791, -2.697, 0.002, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 869-73: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.801, -2.696, 0.006, 0.075 [refine-failed]
ID 870-74: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.714, -2.198, 0.016, 0.092
  Refinement failed; continuing search without refined metrics.
ID 871-75: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.826, -2.384, 0.010, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 872-76: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.776, -2.387, 0.010, 0.085 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 873-78: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.826, -2.633, 0.005, 0.283 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 874-79: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.737, -2.487, 0.014, 0.292 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 875-80: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.744, -2.352, 0.014, 0.070 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 876-81: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.786, -2.376, 0.005, 0.069 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 877-83: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.914, -2.609, 0.009, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 878-87: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.803, -2.665, 0.005, 0.088 [refine-failed]
ID 879-88: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.677, -2.512, 0.010, 0.085
  Refinement failed; continuing search without refined metrics.
ID 880-90: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.792, -2.673, 0.004, 0.089 [refine-failed]
ID 881-91: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.983, -2.775, 0.000, 0.050  7.089,  0.995,  0.166, -1.4, 40.0s [best-energy-ok]
ID 882-92: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.863, -2.476, 0.014, 0.070 81.306,  0.280, 21.843, -36.5, 56.6s
  Refinement failed; continuing search without refined metrics.
ID 883-94: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.869, -2.547, 0.010, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 884-95: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.836, -2.379, 0.009, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 885-96: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.756, -2.422, 0.011, 0.073 [refine-failed]
ID 886-97: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.716, -2.665, 0.003, 0.091 94.264,  0.033, 29.360, -43.5, 30.1s
  Refinement failed; continuing search without refined metrics.
ID 887-98: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.766, -2.703, 0.006, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 888-99: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.874, -2.629, 0.007, 0.346 [refine-failed]
ID 889-101: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.747, -2.262, 0.008, 0.082
ID 890-102: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.680, -2.512, 0.006, 0.085
ID 891-103: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.743, -2.107, 0.016, 0.075
ID 892-104: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.880, -2.671, 0.004, 0.065 84.070,  0.230, 23.354, -38.0, 26.3s
  Refinement failed; continuing search without refined metrics.
ID 893-106: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.826, -2.342, 0.020, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 894-108: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.818, -2.743, 0.000, 0.079 [refine-failed]
ID 895-109: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.984, -2.774, 0.000, 0.090  8.546,  0.992,  0.241, -2.0, 53.3s
ID 896-110: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.781, -2.474, 0.014, 0.098 91.398,  0.090, 27.602, -41.9, 28.5s
  Refinement failed; continuing search without refined metrics.
ID 897-111: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.815, -2.020, 0.013, 0.081 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 898-112: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.786, -2.558, 0.012, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 899-113: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.731, -2.404, 0.011, 0.089 [refine-failed]
ID 900-114: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.738, -2.254, 0.014, 0.064
  Refinement failed; continuing search without refined metrics.
ID 901-115: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.811, -2.670, 0.004, 0.084 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 902-116: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.811, -2.684, 0.002, 0.058 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 903-117: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.867, -2.420, 0.013, 0.064 [refine-failed]
ID 904-118: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.728, -1.987, 0.009, 0.078
  Refinement failed; continuing search without refined metrics.
ID 905-119: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.820, -2.159, 0.010, 0.255 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 906-121: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.821, -2.658, 0.005, 0.075 [refine-failed]
ID 907-124: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.592, -2.294, 0.017, 0.062
  Refinement failed; continuing search without refined metrics.
ID 908-126: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.794, -2.503, 0.013, 0.076 [refine-failed]
ID 909-128: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.715, -2.459, 0.006, 0.068 93.385,  0.050, 28.815, -43.0, 35.6s
ID 910-131: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.761, -2.052, 0.009, 0.067
  Refinement failed; continuing search without refined metrics.
ID 911-133: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.756, -2.652, 0.007, 0.057 [refine-failed]
ID 912-135: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.769, -2.148, 0.024, 0.087
  Refinement failed; continuing search without refined metrics.
ID 913-136: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.821, -2.667, 0.006, 0.062 [refine-failed]
ID 914-138: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.652, -2.699, 0.003, 0.028
  Refinement failed; continuing search without refined metrics.
ID 915-139: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.878, -2.545, 0.007, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 916-140: * 16  17   11 P21/m          3.60 2e 2e 2b 4f 2e 2e 2e ,  vol=843.4 Å³ 0.721, -2.611, 0.009, 0.082 [refine-failed]
Metrics: Wr=7.0886, R2=0.9945, Chi2=0.1660, score=-1.3768, accepted=False, E=-2.7749, dE=0.0108

Final refinement results: Wr=7.0886, R2=0.9945, Chi2=0.1660
Best structure saved to 0518/cifs/Match_Cs3I4Li_11.cif
Excellent r2 fit (not strictly accepted: R2=0.9945, Chi2=0.1660, dE_global=0.0108) for spg=11. Will finish remaining WPs for pair 8, then stop.
Stopping after pair 8/12 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 04.6s
  2) Structure inference: 12h 37m 23.7s
  Total: 12h 52m 28.3s
No acceptance; return best result in spg=11
Best inferred-SG score observed: -1.3768