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F4MoO2Rb2_40

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaF4MoO2Rb2
Crystal Systemorthorhombic
Input SG40
Solved SG40
R20.9981
Chi20.0214
Rwp/Wr4.2597
Statusaccepted
Valid Structures237
Candidates89
Total Time2h 56m 51.6s
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Search Details

Phase 1 SGs59
Phase 2 Pairs29
Refined Structures112
Refine Failures42
Reached maximum structure limit and Stop further generation.
Log Preview

ID 159-41: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.700, -5.175, 0.007, 0.075
ID 160-49: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.490, -4.745, 0.047, 0.065
ID 161-50: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.572, -4.517, 0.050, 0.083
ID 162-52: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.534, -4.342, 0.039, 0.088
ID 163-53: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.562, -4.453, 0.052, 0.080
ID 164-57: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.484, -5.138, 0.018, 0.268
ID 165-62: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.718, -5.309, 0.005, 0.079 90.075,  0.152,  9.548, -37.7, 30.2s [best-energy-ok]
ID 166-65: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.707, -5.277, 0.009, 0.097 91.164,  0.131,  9.781, -38.2, 14.2s
ID 167-73: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.718, -5.308, 0.005, 0.073 90.254,  0.148,  9.586, -37.8, 28.0s
ID 168-74: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.483, -4.975, 0.066, 0.218
ID 169-75: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.429, -4.740, 0.008, 0.091
ID 170-79: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.519, -4.864, 0.035, 0.078
ID 171-80: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.666, -3.474, 0.052, 0.402
ID 172-82: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.682, -5.276, 0.010, 0.075
ID 173-84: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.676, -5.163, 0.009, 0.081
ID 174-87: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.543, -4.913, 0.000, 0.122
ID 175-89: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.697, -5.276, 0.009, 0.067
ID 176-98: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.624, -4.583, 0.033, 0.149
ID 177-103: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.560, -4.654, 0.019, 0.085
ID 178-105: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.614, -4.687, 0.029, 0.095
ID 179-113: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.718, -5.309, 0.005, 0.080 90.382,  0.146,  9.614, -37.9, 27.5s
ID 180-116: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.636, -5.049, 0.036, 0.336
ID 181-117: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.491, -4.871, 0.007, 0.060
ID 182-118: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.657, -5.249, 0.006, 0.085
ID 183-127: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.579, -4.957, 0.035, 0.163
ID 184-129: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.690, -5.175, 0.008, 0.052
ID 185-134: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.541, -4.920, 0.007, 0.093
ID 186-139: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.693, -5.174, 0.008, 0.085
ID 187-143: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.699, -5.308, 0.007, 0.099
ID 188-146: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.717, -5.309, 0.006, 0.084 90.368,  0.146,  9.611, -37.8, 36.5s
ID 189-148: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.703, -4.733, 0.018, 0.089
ID 190-150: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.724, -4.883, 0.020, 0.461 92.011,  0.115,  9.963, -38.6, 12.9s
ID 191-151: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 4b 4b 8c ,  vol=652.0 Å³ 0.548, -4.972, 0.055, 0.088
Metrics: Wr=90.0747, R2=0.1517, Chi2=9.5484, score=-37.7119, accepted=False, E=-5.3088, dE=0.0004

Final refinement results: Wr=90.0747, R2=0.1517, Chi2=9.5484
Best structure saved to 0510/cifs/Match_F4MoO2Rb2_40.cif
WP #2: spg=40, count=5, dof=16, n_wps=7, wyckoff=[['8c', '4b', '4b'], ['4b'], ['8c'], ['4b', '4b']]
ID 192-10: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.939, -5.089, 0.004, 0.080  6.252,  0.996,  0.046, -1.0, 46.6s
ID 193-11: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.625, -5.012, 0.026, 0.079
ID 194-15: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.568, -5.165, 0.021, 0.086
ID 195-23: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.666, -5.111, 0.047, 0.087
ID 196-25: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.963, -4.927, 0.022, 0.091  6.834,  0.995,  0.055, -1.3, 4.7s
ID 197-31: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.680, -5.119, 0.024, 0.126
ID 198-32: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.979, -5.345, 0.001, 0.092  4.265,  0.998,  0.021, -0.2, 4.0s [best-energy-ok]
ID 199-33: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.916, -4.697, 0.033, 0.074  5.269,  0.997,  0.033, -0.6, 5.8s
ID 200-36: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.945, -4.937, 0.014, 0.071  7.081,  0.995,  0.059, -1.4, 26.0s
ID 201-39: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.914, -5.004, 0.009, 0.276  6.151,  0.996,  0.045, -1.0, 5.8s
ID 202-42: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.983, -5.344, 0.002, 0.074  4.261,  0.998,  0.021, -0.2, 4.2s [best-energy-ok]
ID 203-47: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.965, -5.227, 0.016, 0.090  6.073,  0.996,  0.043, -0.9, 5.6s
ID 204-49: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.959, -5.014, 0.011, 0.091  5.237,  0.997,  0.032, -0.6, 5.6s
ID 205-50: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.987, -5.343, 0.002, 0.097  4.264,  0.998,  0.021, -0.2, 4.2s
ID 206-54: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.984, -5.338, 0.004, 0.097  4.260,  0.998,  0.021, -0.2, 3.9s [best-energy-ok]
ID 207-57: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.911, -5.217, 0.022, 0.077  6.405,  0.996,  0.048, -1.1, 34.8s
ID 208-58: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.921, -5.235, 0.013, 0.085  5.875,  0.996,  0.041, -0.9, 5.3s
ID 209-61: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.937, -5.094, 0.004, 0.073  4.256,  0.998,  0.021, -0.2, 23.7s
ID 210-62: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.899, -4.814, 0.007, 0.072  6.924,  0.995,  0.056, -1.3, 18.3s
ID 211-63: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.529, -5.010, 0.032, 0.082
ID 212-69: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.930, -5.120, 0.015, 0.078  5.438,  0.997,  0.035, -0.7, 24.3s
ID 213-72: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.664, -4.803, 0.031, 0.082
ID 214-73: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.908, -4.973, 0.001, 0.054  7.283,  0.994,  0.062, -1.4, 16.1s
ID 215-75: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.653, -5.129, 0.020, 0.110
ID 216-78: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.787, -4.756, 0.023, 0.121 76.940,  0.381,  6.967, -31.6, 53.6s
ID 217-79: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.541, -4.673, 0.044, 0.087
ID 218-80: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.526, -4.428, 0.025, 0.091
ID 219-84: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.865, -5.074, 0.027, 0.247 61.090,  0.610,  4.392, -24.4, 5.4s
ID 220-86: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.733, -4.645, 0.038, 0.076
ID 221-87: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.912, -5.217, 0.021, 0.082  6.401,  0.996,  0.048, -1.1, 32.4s
ID 222-89: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.639, -0.859, 0.022, 0.203
ID 223-101: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.899, -4.978, 0.006, 0.278  5.692,  0.997,  0.038, -0.8, 17.1s
ID 224-102: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.912, -5.216, 0.022, 0.099  6.401,  0.996,  0.048, -1.1, 37.3s
ID 225-105: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.913, -5.214, 0.022, 0.296  6.396,  0.996,  0.048, -1.1, 39.7s
ID 226-112: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.921, -5.050, 0.027, 0.092  5.021,  0.997,  0.030, -0.5, 20.4s
ID 227-113: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.568, -5.180, 0.024, 0.095
  Refinement failed; continuing search without refined metrics.
ID 228-114: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.916, -5.124, 0.019, 0.076 [refine-failed]
ID 229-119: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.968, -5.229, 0.016, 0.090  6.635,  0.995,  0.052, -1.2, 11.6s
ID 230-121: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.949, -5.224, 0.015, 0.070  6.676,  0.995,  0.052, -1.2, 6.4s
ID 231-133: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.988, -5.344, 0.002, 0.090  4.260,  0.998,  0.021, -0.2, 4.7s [best-energy-ok]
ID 232-142: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.592, -5.172, 0.015, 0.054
ID 233-143: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.931, -4.697, 0.030, 0.060  8.207,  0.993,  0.079, -1.8, 5.8s
ID 234-145: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.576, -4.881, 0.046, 0.099
ID 235-149: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.582, -5.172, 0.015, 0.090
ID 236-150: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.970, -5.339, 0.002, 0.091  4.265,  0.998,  0.021, -0.2, 4.2s
ID 237-155: * 36  19   40 Ama2           3.82 8c 4b 4b 4b 8c 4b 4b ,  vol=652.0 Å³ 0.943, -5.200, 0.019, 0.170  6.107,  0.996,  0.044, -1.0, 5.1s
Metrics: Wr=4.2597, R2=0.9981, Chi2=0.0214, score=-0.2110, accepted=True, E=-5.3437, dE=0.0009
Early stop: excellent solution found.

Final refinement results: Wr=4.2597, R2=0.9981, Chi2=0.0214
Best structure saved to 0510/cifs/Match_F4MoO2Rb2_40.cif
Accepted solution: spg=40, Wr=4.2597, R2=0.9981, Chi2=0.0214, score=-0.2110, E=-5.3437, dE=0.0009, 
Good fit found early: spg=40, R2=0.9981, Chi2=0.0214, dE_global=0.0009. Stopping search after pair 3/29 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 02.2s
  2) Structure inference: 2h 47m 49.4s
  Total: 2h 56m 51.6s
Best solution: spg=40, Wr=4.2597, R2=0.9981, Chi2=0.0214, score=-0.2110, E=-5.3437, dE=0.0009, 
Return best result in spg=40.
Best inferred-SG score observed: -0.2110