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Er3S7Sc2_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaEr3S7Sc2
Crystal Systemmonoclinic
Input SG12
Solved SG15
R20.9988
Chi20.0484
Rwp/Wr3.2788
Statusaccepted
Valid Structures485
Candidates17
Total Time7h 54m 55.4s
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Search Details

Phase 1 SGs5
Phase 2 Pairs10
Refined Structures226
Refine Failures88
Reached maximum structure limit and Stop further generation.
Log Preview

ID 419-73: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.823, -5.829, 0.032, 0.094 80.893,  0.272, 29.435, -37.8, 9.3s
ID 420-74: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.847, -6.219, 0.052, 0.078 85.601,  0.185, 32.961, -40.6, 25.5s
ID 421-75: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.850, -5.897, 0.028, 0.052 82.012,  0.252, 30.255, -38.5, 57.3s
ID 422-76: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.966, -6.435, 0.032, 0.087 26.140,  0.924,  3.074, -9.7, 23.8s
ID 423-77: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.834, -6.454, 0.016, 0.072 76.542,  0.348, 26.353, -35.4, 19.8s
  Refinement failed; continuing search without refined metrics.
ID 424-80: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.834, -6.195, 0.070, 0.070 [refine-failed]
ID 425-81: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.756, -6.043, 0.098, 0.093
ID 426-82: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.700, -6.157, 0.033, 0.078
  Refinement failed; continuing search without refined metrics.
ID 427-83: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.809, -6.264, 0.028, 0.056 [refine-failed]
ID 428-87: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.755, -5.970, 0.049, 0.087
ID 429-88: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.819, -6.076, 0.060, 0.080 82.166,  0.249, 30.368, -38.6, 18.7s
  Refinement failed; continuing search without refined metrics.
ID 430-90: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.808, -5.846, 0.055, 0.060 [refine-failed]
ID 431-91: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.936, -6.574, 0.013, 0.091 22.442,  0.944,  2.266, -8.0, 57.6s
ID 432-92: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.787, -6.059, 0.006, 0.287 81.246,  0.265, 29.693, -38.0, 13.3s
  Refinement failed; continuing search without refined metrics.
ID 433-95: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.816, -6.025, 0.029, 0.095 [refine-failed]
ID 434-98: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.890, -6.410, 0.030, 0.077 73.938,  0.392, 24.591, -33.9, 23.6s
ID 435-99: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.845, -6.137, 0.013, 0.449 68.253,  0.482, 20.955, -30.8, 32.2s
  Refinement failed; continuing search without refined metrics.
ID 436-101: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.821, -6.052, 0.027, 0.075 [refine-failed]
ID 437-107: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.710, -5.618, 0.053, 0.077
ID 438-109: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.916, -6.519, 0.040, 0.064 64.352,  0.539, 18.628, -28.7, 25.8s
  Refinement failed; continuing search without refined metrics.
ID 439-114: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.817, -6.320, 0.049, 0.069 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 440-116: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.727, -6.270, 0.047, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 441-117: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.849, -5.844, 0.029, 0.092 [refine-failed]
ID 442-118: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.936, -6.574, 0.012, 0.087 44.134,  0.783,  8.762, -18.2, 32.2s
  Refinement failed; continuing search without refined metrics.
ID 443-119: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.849, -6.218, 0.012, 0.068 [refine-failed]
ID 444-120: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.848, -6.226, 0.044, 0.067 82.575,  0.241, 30.672, -38.8, 16.9s
  Refinement failed; continuing search without refined metrics.
ID 445-124: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.774, -6.386, 0.028, 0.081 [refine-failed]
ID 446-126: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.712, -5.829, 0.082, 0.090
  Refinement failed; continuing search without refined metrics.
ID 447-128: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.744, -6.171, 0.059, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 448-129: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.804, -6.368, 0.043, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 449-130: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.814, -6.320, 0.048, 0.071 [refine-failed]
ID 450-132: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.780, -5.821, 0.043, 0.085
  Refinement failed; continuing search without refined metrics.
ID 451-133: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.852, -5.573, 0.025, 0.086 [refine-failed]
ID 452-134: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.850, -6.392, 0.017, 0.093 73.864,  0.393, 24.542, -33.9, 23.4s
ID 453-135: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.855, -6.098, 0.007, 0.084 78.303,  0.318, 27.580, -36.4, 10.4s
ID 454-137: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.696, -5.616, 0.053, 0.057
ID 455-138: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.806, -5.850, 0.009, 0.084 84.615,  0.203, 32.206, -40.0, 49.7s
  Refinement failed; continuing search without refined metrics.
ID 456-140: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.809, -5.930, 0.038, 0.069 [refine-failed]
ID 457-141: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.924, -6.166, 0.028, 0.056 67.724,  0.490, 20.631, -30.5, 22.4s
ID 458-142: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.724, -5.698, 0.049, 0.098
ID 459-143: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.640, -5.673, 0.050, 0.098
ID 460-145: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.885, -5.590, 0.032, 0.079 78.211,  0.319, 27.515, -36.3, 7.0s
ID 461-147: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.662, -5.900, 0.014, 0.441
ID 462-148: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.750, -5.583, 0.038, 0.114
ID 463-150: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.988, -6.629, 0.005, 0.079  3.279,  0.999,  0.048, 0.2, 16.6s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 464-151: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.835, -5.868, 0.051, 0.087 [refine-failed]
ID 465-152: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.889, -6.409, 0.033, 0.061 79.503,  0.297, 28.432, -37.0, 16.0s
ID 466-153: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.562, -8.732, 0.060, 0.141
ID 467-155: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.832, -5.635, 0.064, 0.059 74.294,  0.386, 24.828, -34.1, 32.6s
ID 468-159: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.765, -6.160, 0.056, 0.052
ID 469-160: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.630, -6.445, 0.051, 0.066
ID 470-161: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.809, -6.272, 0.050, 0.337 84.161,  0.212, 31.861, -39.7, 36.2s
ID 471-162: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.766, -6.204, 0.027, 0.087
ID 472-163: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.701, -5.376, 0.026, 0.093
ID 473-164: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.838, -6.291, 0.061, 0.070 82.389,  0.245, 30.533, -38.7, 14.8s
ID 474-165: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.667, -5.272, 0.042, 0.091
ID 475-166: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.904, -6.163, 0.010, 0.067 75.595,  0.364, 25.705, -34.8, 19.1s
  Refinement failed; continuing search without refined metrics.
ID 476-167: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.813, -5.929, 0.033, 0.078 [refine-failed]
ID 477-168: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.796, -5.839, 0.021, 0.089 86.540,  0.167, 33.688, -41.1, 31.9s
ID 478-170: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.868, -5.593, 0.033, 0.088 74.517,  0.382, 24.978, -34.2, 16.4s
ID 479-171: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.834, -6.212, 0.010, 0.044 79.385,  0.299, 28.347, -37.0, 20.6s
ID 480-174: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.916, -6.519, 0.040, 0.084 65.463,  0.523, 19.277, -29.3, 21.4s
ID 481-179: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.532, -8.545, 0.123, 0.270
ID 482-181: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.920, -5.657, 0.012, 0.079 63.155,  0.556, 17.941, -28.0, 8.0s
ID 483-182: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.808, -6.446, 0.029, 0.268 81.243,  0.265, 29.690, -38.0, 42.6s
ID 484-184: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.974, -6.509, 0.019, 0.068 25.019,  0.930,  2.816, -9.2, 29.1s
ID 485-188: * 48  20   15 C2/c           5.43 8f 4d 8f 8f 8f 4e 8f ,  vol=998.8 Å³ 0.908, -6.563, 0.016, 0.099 65.348,  0.525, 19.209, -29.2, 13.1s
Metrics: Wr=3.2788, R2=0.9988, Chi2=0.0484, score=0.1770, accepted=True, E=-6.6295, dE=2.1021
Early stop: excellent solution found.

Final refinement results: Wr=3.2788, R2=0.9988, Chi2=0.0484
Best structure saved to 0518/cifs/Match_Er3S7Sc2_15.cif
Accepted solution: spg=15, Wr=3.2788, R2=0.9988, Chi2=0.0484, score=0.1770, E=-6.6295, dE=2.1021, 
Good fit found for spg=15, but skipping quality-based early stop because dE_global=2.1021 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion.
Accepted solution found and structure budget reached (485/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 47.3s
  2) Structure inference: 7h 45m 08.1s
  Total: 7h 54m 55.4s
Best solution: spg=15, Wr=3.2788, R2=0.9988, Chi2=0.0484, score=0.1770, E=-6.6295, dE=2.1021, 
Return best result in spg=15.
Best inferred-SG score observed: 0.1770