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AsIrSb_14

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAsIrSb
Crystal Systemmonoclinic
Input SG14
Solved SG14
R20.9736
Chi21.0548
Rwp/Wr15.6684
Statusbest_result
Valid Structures198
Candidates44
Total Time2h 50m 11.0s
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Search Details

Phase 1 SGs8
Phase 2 Pairs11
Refined Structures115
Refine Failures42
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 125-12: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.852, -5.871, 0.012, 0.091 [refine-failed]
ID 126-13: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.817, -4.686, 0.253, 0.090 85.356,  0.217, 31.303, -40.1, 11.6s
ID 127-14: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.738, -5.661, 0.117, 0.056
  Refinement failed; continuing search without refined metrics.
ID 128-15: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.858, -5.871, 0.014, 0.083 [refine-failed]
ID 129-16: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.848, -5.872, 0.014, 0.075 87.628,  0.175, 32.992, -41.4, 59.8s
ID 130-17: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.845, -5.867, 0.022, 0.176 85.669,  0.212, 31.534, -40.3, 58.3s
ID 131-18: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.856, -5.871, 0.011, 0.162 88.236,  0.164, 33.451, -41.7, 46.6s
  Refinement failed; continuing search without refined metrics.
ID 132-19: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.852, -5.871, 0.017, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 133-20: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.854, -5.872, 0.014, 0.034 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 134-21: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.846, -5.870, 0.019, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 135-22: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.857, -5.871, 0.013, 0.053 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 136-24: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.856, -5.872, 0.014, 0.075 [refine-failed]
ID 137-25: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.861, -5.870, 0.012, 0.085 89.766,  0.134, 34.622, -42.6, 48.1s
ID 138-26: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.575, -4.032, 0.193, 0.065
ID 139-27: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.794, -3.584, 0.218, 0.067 82.084,  0.276, 28.950, -38.2, 4.9s
ID 140-28: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.859, -5.870, 0.011, 0.084 88.491,  0.159, 33.645, -41.9, 47.7s
  Refinement failed; continuing search without refined metrics.
ID 141-29: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.863, -5.864, 0.012, 0.113 [refine-failed]
ID 142-32: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.609, -5.359, 0.160, 0.054
  Refinement failed; continuing search without refined metrics.
ID 143-33: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.852, -5.871, 0.017, 0.048 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 144-34: * 12  10   14 P21/c         10.52 2d 2a 4e 4e ,  vol=245.5 Å³ 0.853, -5.872, 0.014, 0.069 [refine-failed]
WP #3: spg=14, count=1, dof=6, n_wps=4, wyckoff=[['4e'], ['2d', '2a'], ['4e']]
ID 145-1: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.775, -6.175, 0.012, 0.074 84.014,  0.242, 30.327, -39.3, 42.8s
ID 146-2: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.723, -6.031, 0.002, 0.094 87.706,  0.174, 33.051, -41.4, 27.0s
ID 147-4: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.944, -5.955, 0.006, 0.255 59.774,  0.616, 15.351, -26.1, 6.8s
ID 148-5: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.779, -6.175, 0.013, 0.075 85.181,  0.221, 31.175, -40.0, 3.9s
ID 149-6: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.778, -6.175, 0.011, 0.069 84.004,  0.242, 30.320, -39.3, 10.1s
ID 150-7: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.971, -6.202, 0.011, 0.068 15.669,  0.974,  1.055, -5.0, 9.5s [best-energy-ok]
ID 151-8: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.856, -6.119, 0.019, 0.200 84.141,  0.239, 30.419, -39.4, 57.9s
ID 152-9: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.971, -6.202, 0.010, 0.089 15.668,  0.974,  1.055, -5.0, 9.5s [best-energy-ok]
ID 153-10: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.909, -6.043, 0.025, 0.070 55.934,  0.664, 13.442, -24.1, 15.8s
ID 154-12: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.778, -6.175, 0.012, 0.063 84.013,  0.242, 30.326, -39.3, 17.4s
ID 155-13: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.848, -4.439, 0.243, 0.086 61.786,  0.590, 16.402, -27.1, 3.1s
ID 156-15: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.774, -6.175, 0.012, 0.072 85.282,  0.219, 31.250, -40.0, 5.2s
ID 157-16: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.772, -6.174, 0.012, 0.082 85.207,  0.220, 31.194, -40.0, 5.7s
ID 158-17: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.971, -6.202, 0.010, 0.085 15.669,  0.974,  1.055, -5.0, 10.5s
ID 159-18: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.770, -6.174, 0.012, 0.075 84.193,  0.238, 30.456, -39.4, 10.8s
ID 160-19: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.776, -6.175, 0.013, 0.068 84.876,  0.226, 30.953, -39.8, 14.2s
ID 161-20: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.922, -5.932, 0.007, 0.358 65.830,  0.534, 18.620, -29.3, 5.3s
ID 162-21: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.971, -6.202, 0.011, 0.086 15.669,  0.974,  1.055, -5.0, 9.8s
ID 163-22: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.774, -6.175, 0.012, 0.064 84.731,  0.229, 30.847, -39.7, 9.9s
ID 164-24: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.772, -6.174, 0.013, 0.083 85.305,  0.218, 31.267, -40.0, 5.4s
ID 165-25: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.788, -6.174, 0.012, 0.083 84.971,  0.224, 31.022, -39.9, 6.5s
ID 166-26: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.691, -4.624, 0.171, 0.083
ID 167-29: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.772, -6.175, 0.011, 0.075 83.732,  0.247, 30.123, -39.1, 14.1s
ID 168-30: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.772, -6.174, 0.012, 0.072 85.815,  0.209, 31.641, -40.3, 5.3s
ID 169-31: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.971, -6.202, 0.011, 0.076 15.668,  0.974,  1.055, -5.0, 9.6s [best-energy-ok]
ID 170-32: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.721, -5.083, 0.194, 0.079
ID 171-33: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.774, -6.175, 0.011, 0.081 83.870,  0.244, 30.223, -39.2, 8.9s
ID 172-34: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.773, -6.174, 0.011, 0.067 84.494,  0.233, 30.675, -39.6, 9.3s
ID 173-35: * 12  10   14 P21/c         10.52 4e 2d 2a 4e ,  vol=245.5 Å³ 0.848, -4.439, 0.243, 0.073 61.786,  0.590, 16.402, -27.1, 3.2s
Metrics: Wr=15.6684, R2=0.9736, Chi2=1.0548, score=-5.0179, accepted=False, E=-6.2025, dE=0.0976
WP #4: spg=14, count=1, dof=6, n_wps=4, wyckoff=[['4e'], ['4e'], ['2d', '2a']]
ID 174-1: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.773, -5.661, 0.051, 0.088
ID 175-2: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.786, -5.719, 0.011, 0.086 90.333,  0.123, 35.060, -43.0, 5.5s
ID 176-3: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.671, -4.585, 0.224, 0.043
ID 177-4: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.787, -5.678, 0.025, 0.286 88.877,  0.151, 33.939, -42.1, 34.0s
ID 178-5: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.783, -5.738, 0.016, 0.067 89.400,  0.141, 34.340, -42.4, 22.5s
ID 179-6: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.784, -5.737, 0.012, 0.090 87.997,  0.168, 33.270, -41.6, 37.3s
ID 180-8: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.745, -5.679, 0.072, 0.065
  Refinement failed; continuing search without refined metrics.
ID 181-12: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.819, -5.844, 0.065, 0.060 [refine-failed]
ID 182-13: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.777, -4.222, 0.240, 0.069
  Refinement failed; continuing search without refined metrics.
ID 183-14: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.819, -5.844, 0.064, 0.091 [refine-failed]
ID 184-15: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.780, -5.737, 0.016, 0.075 88.365,  0.161, 33.549, -41.8, 45.2s
ID 185-16: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.785, -5.736, 0.014, 0.092 88.569,  0.157, 33.705, -41.9, 26.9s
  Refinement failed; continuing search without refined metrics.
ID 186-17: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.809, -5.386, 0.103, 0.074 [refine-failed]
ID 187-18: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.747, -5.678, 0.072, 0.087
  Refinement failed; continuing search without refined metrics.
ID 188-19: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.851, -5.458, 0.081, 0.071 [refine-failed]
ID 189-20: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.784, -5.737, 0.014, 0.083 88.507,  0.158, 33.658, -41.9, 39.0s
ID 190-21: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.744, -5.678, 0.070, 0.069
ID 191-22: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.890, -5.811, 0.028, 0.071 74.100,  0.410, 23.592, -33.7, 59.8s
ID 192-24: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.780, -5.737, 0.017, 0.091
ID 193-25: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.784, -5.736, 0.014, 0.064 88.275,  0.163, 33.481, -41.8, 46.5s
ID 194-26: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.629, -5.281, 0.114, 0.076
ID 195-27: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.786, -4.598, 0.235, 0.092 85.612,  0.213, 31.492, -40.2, 23.6s
ID 196-28: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.891, -5.811, 0.030, 0.051 73.545,  0.419, 23.240, -33.4, 57.1s
ID 197-32: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.628, -5.281, 0.114, 0.091
  Refinement failed; continuing search without refined metrics.
ID 198-34: * 12  10   14 P21/c         10.52 4e 4e 2d 2a ,  vol=245.5 Å³ 0.792, -5.690, 0.059, 0.215 [refine-failed]
Stopping after pair 4/11 (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: 16m 34.6s
  2) Structure inference: 2h 33m 36.3s
  Total: 2h 50m 11.0s
No acceptance; return best result in spg=14
Best inferred-SG score observed: -2.6987