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Cs2P2Pd_63

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCs2P2Pd
Crystal Systemorthorhombic
Input SG63
Solved SG9
R20.9983
Chi20.0241
Rwp/Wr3.9557
Statusaccepted
Valid Structures126
Candidates215
Total Time1h 3m 36.9s
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Search Details

Phase 1 SGs53
Phase 2 Pairs63
Refined Structures91
Refine Failures18
Reached maximum structure limit and Stop further generation.
Log Preview

ID 51-57: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.916, -3.802, 0.020, 0.090 29.335,  0.909,  1.328, -10.6, 23.4s
ID 52-58: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.620, -3.699, 0.002, 0.088
ID 53-59: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.985, -4.072, 0.001, 0.083  3.998,  0.998,  0.025, -0.1, 8.6s
ID 54-60: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.988, -4.072, 0.001, 0.083  3.959,  0.998,  0.024, -0.1, 6.0s
  Refinement failed; continuing search without refined metrics.
ID 55-61: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.919, -3.698, 0.011, 0.062 [refine-failed]
ID 56-62: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.989, -4.074, 0.002, 0.085  4.310,  0.998,  0.029, -0.2, 17.5s
ID 57-63: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.988, -4.074, 0.002, 0.079  4.434,  0.998,  0.030, -0.3, 7.7s
ID 58-64: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.987, -4.073, 0.001, 0.064  4.276,  0.998,  0.028, -0.2, 7.7s
ID 59-65: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.621, -3.787, 0.002, 0.078
ID 60-66: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.917, -3.802, 0.020, 0.094 50.016,  0.736,  3.860, -19.7, 5.0s
  Refinement failed; continuing search without refined metrics.
ID 61-68: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.822, -3.856, 0.018, 0.087 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 62-69: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.846, -3.766, 0.013, 0.082 [refine-failed]
ID 63-70: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.809, -3.909, 0.007, 0.093 64.984,  0.554,  6.516, -26.5, 24.5s
ID 64-71: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.990, -4.073, 0.002, 0.067  4.254,  0.998,  0.028, -0.2, 8.7s
ID 65-72: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.987, -4.073, 0.001, 0.074  4.264,  0.998,  0.028, -0.2, 7.7s
ID 66-73: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.725, -3.708, 0.002, 0.079 85.648,  0.224, 11.319, -36.2, 4.4s
ID 67-75: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.629, -3.915, 0.007, 0.047
ID 68-76: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.602, -3.734, 0.004, 0.066
ID 69-78: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.985, -4.072, 0.001, 0.072  4.276,  0.998,  0.028, -0.2, 8.4s
ID 70-80: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.988, -4.074, 0.002, 0.087  4.430,  0.998,  0.030, -0.3, 8.4s
ID 71-81: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.811, -3.898, 0.004, 0.077 61.960,  0.594,  5.924, -25.1, 4.0s
ID 72-83: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.831, -3.859, 0.018, 0.073 62.302,  0.590,  5.989, -25.2, 29.5s
ID 73-85: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.989, -4.073, 0.002, 0.093  4.317,  0.998,  0.029, -0.2, 8.7s
ID 74-86: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.638, -3.542, 0.010, 0.076
ID 75-87: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.723, -3.918, 0.003, 0.065 83.317,  0.266, 10.711, -35.1, 3.5s
  Refinement failed; continuing search without refined metrics.
ID 76-88: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.861, -3.884, 0.013, 0.086 [refine-failed]
ID 77-90: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.913, -3.819, 0.004, 0.063 56.768,  0.659,  4.972, -22.7, 12.0s
ID 78-91: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.987, -4.073, 0.002, 0.079  4.246,  0.998,  0.028, -0.2, 8.9s
ID 79-92: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.891, -3.724, 0.006, 0.077 52.553,  0.708,  4.261, -20.8, 4.0s
ID 80-93: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.879, -3.856, 0.004, 0.071 59.217,  0.629,  5.411, -23.8, 4.8s
ID 81-94: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.780, -3.630, 0.008, 0.075 68.234,  0.508,  7.184, -28.0, 4.3s
ID 82-95: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.904, -3.701, 0.003, 0.077 26.226,  0.927,  1.061, -9.3, 8.7s
ID 83-96: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.700, -3.897, 0.006, 0.076
ID 84-97: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.987, -4.074, 0.002, 0.075  4.246,  0.998,  0.028, -0.2, 8.2s
ID 85-98: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.913, -3.807, 0.016, 0.052 55.768,  0.671,  4.799, -22.3, 8.2s
ID 86-99: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.824, -3.911, 0.007, 0.081 63.799,  0.570,  6.280, -25.9, 5.8s
ID 87-100: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.677, -3.793, 0.010, 0.086
ID 88-101: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.729, -3.920, 0.006, 0.076 83.521,  0.263, 10.763, -35.2, 3.3s
ID 89-102: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.987, -4.072, 0.002, 0.075  4.247,  0.998,  0.028, -0.2, 7.3s
ID 90-103: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.809, -3.773, 0.008, 0.034 63.486,  0.574,  6.219, -25.8, 3.1s
ID 91-104: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.811, -3.685, 0.013, 0.082 71.336,  0.462,  7.852, -29.4, 17.5s
ID 92-105: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.911, -3.810, 0.019, 0.096 53.364,  0.699,  4.394, -21.2, 5.3s
ID 93-106: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.892, -3.859, 0.003, 0.083 59.392,  0.627,  5.443, -23.9, 6.2s
ID 94-107: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.988, -4.073, 0.001, 0.064  4.247,  0.998,  0.028, -0.2, 7.9s
ID 95-108: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.983, -4.071, 0.001, 0.090  4.324,  0.998,  0.029, -0.2, 7.8s
ID 96-109: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.811, -3.749, 0.018, 0.080 74.465,  0.414,  8.556, -30.9, 51.7s
ID 97-110: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.813, -3.771, 0.007, 0.085 61.720,  0.597,  5.878, -25.0, 5.6s
  Refinement failed; continuing search without refined metrics.
ID 98-111: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.869, -3.894, 0.009, 0.085 [refine-failed]
ID 99-113: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.694, -3.897, 0.006, 0.065
ID 100-114: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.831, -3.918, 0.012, 0.043 72.940,  0.438,  8.209, -30.2, 9.2s
ID 101-115: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.634, -3.706, 0.002, 0.080
ID 102-116: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.878, -3.688, 0.009, 0.077 67.940,  0.512,  7.122, -27.8, 48.5s
ID 103-117: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.852, -3.698, 0.014, 0.059 66.801,  0.528,  6.885, -27.3, 56.6s
ID 104-118: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.986, -4.074, 0.002, 0.084  4.526,  0.998,  0.032, -0.3, 6.8s
ID 105-119: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.875, -3.859, 0.002, 0.082 58.832,  0.634,  5.341, -23.6, 3.6s
ID 106-120: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.895, -3.820, 0.003, 0.067 59.417,  0.627,  5.447, -23.9, 3.5s
ID 107-121: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.989, -4.074, 0.002, 0.061  4.315,  0.998,  0.029, -0.2, 8.0s
ID 108-122: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.779, -3.923, 0.005, 0.087 77.497,  0.365,  9.267, -32.3, 3.2s
ID 109-123: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.706, -3.712, 0.002, 0.089 87.216,  0.196, 11.737, -36.9, 6.0s
ID 110-124: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.913, -3.773, 0.015, 0.090 51.003,  0.725,  4.014, -20.1, 15.1s
ID 111-125: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.611, -3.710, 0.012, 0.084
  Refinement failed; continuing search without refined metrics.
ID 112-126: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.914, -3.805, 0.017, 0.091 [refine-failed]
ID 113-127: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.795, -3.918, 0.012, 0.077 76.964,  0.374,  9.140, -32.1, 9.2s
ID 114-128: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.884, -3.665, 0.005, 0.072 59.026,  0.632,  5.376, -23.7, 3.6s
ID 115-129: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.516, -3.793, 0.001, 0.075
ID 116-130: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.954, -3.798, 0.003, 0.084 11.022,  0.987,  0.187, -3.0, 5.5s
ID 117-131: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.917, -3.815, 0.010, 0.081 55.543,  0.674,  4.760, -22.2, 4.1s
  Refinement failed; continuing search without refined metrics.
ID 118-132: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.825, -3.752, 0.021, 0.080 [refine-failed]
ID 119-133: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.877, -3.859, 0.004, 0.070 59.848,  0.621,  5.527, -24.1, 11.7s
ID 120-134: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.988, -4.073, 0.001, 0.093  4.262,  0.998,  0.028, -0.2, 8.0s
ID 121-135: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.989, -4.073, 0.001, 0.058  4.573,  0.998,  0.032, -0.3, 7.3s
  Refinement failed; continuing search without refined metrics.
ID 122-136: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.815, -3.857, 0.019, 0.086 [refine-failed]
ID 123-137: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.985, -4.073, 0.001, 0.081  4.257,  0.998,  0.028, -0.2, 15.5s
  Refinement failed; continuing search without refined metrics.
ID 124-138: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.854, -3.803, 0.015, 0.091 [refine-failed]
ID 125-139: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.857, -3.931, 0.013, 0.095 62.787,  0.583,  6.083, -25.5, 57.9s
ID 126-140: * 20  19    9 Cc             4.33 4a 4a 4a 4a 4a ,  vol=666.6 Å³ 0.746, -3.923, 0.007, 0.093 80.679,  0.312, 10.043, -33.8, 3.6s
Metrics: Wr=3.9557, R2=0.9983, Chi2=0.0241, score=-0.0896, accepted=True, E=-4.0714, dE=0.0026
Early stop: excellent solution found.

Final refinement results: Wr=3.9557, R2=0.9983, Chi2=0.0241
Best structure saved to 0510/cifs/Match_Cs2P2Pd_9.cif
Accepted solution: spg=9, Wr=3.9557, R2=0.9983, Chi2=0.0241, score=-0.0896, E=-4.0714, dE=0.0026, 
Good fit found early: spg=9, R2=0.9983, Chi2=0.0241, dE_global=0.0026. Stopping search after pair 1/63 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 55.1s
  2) Structure inference: 58m 41.8s
  Total: 1h 3m 36.9s
Best solution: spg=9, Wr=3.9557, R2=0.9983, Chi2=0.0241, score=-0.0896, E=-4.0714, dE=0.0026, 
Return best result in spg=9.
Best inferred-SG score observed: -0.0896