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As2PdRb2_63

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAs2PdRb2
Crystal Systemorthorhombic
Input SG63
Solved SG19
R20.9985
Chi20.0344
Rwp/Wr3.7085
Statusaccepted
Valid Structures319
Candidates177
Total Time1h 53m 35.2s
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Search Details

Phase 1 SGs52
Phase 2 Pairs53
Refined Structures161
Refine Failures17
Reached maximum structure limit and Stop further generation.
Log Preview

ID 247-54: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.718, -3.395, 0.001, 0.079 91.742,  0.105, 21.059, -40.8, 12.4s
ID 248-55: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.756, -3.621, 0.001, 0.088 92.167,  0.096, 21.255, -41.0, 26.3s
ID 249-56: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.679, -3.631, 0.008, 0.091
  Refinement failed; continuing search without refined metrics.
ID 250-57: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.827, -3.711, 0.014, 0.308 [refine-failed]
ID 251-58: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.736, -3.466, 0.018, 0.094 92.886,  0.082, 21.588, -41.3, 30.9s
ID 252-59: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.726, -3.526, 0.001, 0.076 91.771,  0.104, 21.073, -40.8, 5.1s
ID 253-60: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.781, -3.585, 0.007, 0.086 77.258,  0.365, 14.934, -33.3, 4.3s
ID 254-61: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.765, -3.517, 0.006, 0.084 86.969,  0.195, 18.925, -38.3, 5.3s
ID 255-62: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.731, -3.460, 0.007, 0.083 86.517,  0.204, 18.729, -38.0, 5.3s
ID 256-63: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.616, -3.405, 0.003, 0.096
ID 257-64: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.790, -3.680, 0.001, 0.081 84.014,  0.249, 17.661, -36.8, 34.0s
ID 258-65: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.665, -3.650, 0.023, 0.070
  Refinement failed; continuing search without refined metrics.
ID 259-66: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.833, -3.636, 0.013, 0.078 [refine-failed]
ID 260-67: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.613, -3.459, 0.007, 0.082
ID 261-68: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.852, -3.646, 0.005, 0.085 76.198,  0.382, 14.527, -32.8, 10.5s
ID 262-69: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.824, -3.609, 0.002, 0.075 82.234,  0.281, 16.920, -35.9, 3.1s
ID 263-70: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.738, -3.343, 0.008, 0.078 85.030,  0.231, 18.090, -37.3, 7.9s
ID 264-71: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.648, -3.504, 0.003, 0.084
ID 265-72: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.981, -3.781, 0.003, 0.087  3.740,  0.999,  0.035, -0.0, 6.8s
  Refinement failed; continuing search without refined metrics.
ID 266-74: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.750, -3.642, 0.009, 0.076 [refine-failed]
ID 267-75: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.656, -3.391, 0.009, 0.084
ID 268-76: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.802, -3.634, 0.008, 0.079 76.594,  0.376, 14.679, -33.0, 17.6s
ID 269-77: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.724, -3.502, 0.005, 0.065 92.243,  0.095, 21.290, -41.0, 3.5s
ID 270-78: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.679, -3.656, 0.002, 0.063
ID 271-79: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.686, -3.437, 0.007, 0.062
ID 272-80: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.693, -3.649, 0.000, 0.071
  Refinement failed; continuing search without refined metrics.
ID 273-81: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.799, -3.713, 0.018, 0.071 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 274-82: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.777, -3.748, 0.015, 0.053 [refine-failed]
ID 275-83: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.706, -3.633, 0.014, 0.096 88.882,  0.160, 19.767, -39.3, 19.2s
ID 276-85: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.793, -3.690, 0.005, 0.092 87.544,  0.185, 19.176, -38.6, 26.8s
ID 277-86: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.659, -3.582, 0.011, 0.075
ID 278-87: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.830, -3.699, 0.002, 0.087 71.852,  0.451, 12.917, -30.6, 7.6s
ID 279-89: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.615, -3.490, 0.002, 0.088
  Refinement failed; continuing search without refined metrics.
ID 280-90: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.744, -3.742, 0.014, 0.084 [refine-failed]
ID 281-91: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.985, -3.780, 0.003, 0.128  3.708,  0.999,  0.034, 0.0, 16.0s [best-energy-ok]
ID 282-92: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.716, -3.526, 0.008, 0.079 83.982,  0.250, 17.647, -36.7, 6.6s
ID 283-93: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.823, -3.597, 0.005, 0.096 80.326,  0.314, 16.144, -34.9, 8.3s
ID 284-94: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.662, -3.514, 0.008, 0.090
ID 285-95: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.764, -3.628, 0.011, 0.085 77.826,  0.356, 15.155, -33.6, 9.4s
ID 286-96: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.759, -3.694, 0.005, 0.066 89.291,  0.152, 19.949, -39.5, 59.9s
ID 287-97: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.985, -3.784, 0.003, 0.078  3.721,  0.999,  0.035, 0.0, 7.3s
ID 288-98: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.739, -3.624, 0.018, 0.065 86.379,  0.206, 18.669, -38.0, 33.1s
  Refinement failed; continuing search without refined metrics.
ID 289-99: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.788, -3.721, 0.018, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 290-100: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.816, -3.402, 0.020, 0.085 [refine-failed]
ID 291-101: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.987, -3.786, 0.003, 0.064  3.716,  0.999,  0.035, 0.0, 15.3s
  Refinement failed; continuing search without refined metrics.
ID 292-102: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.772, -3.583, 0.002, 0.092 [refine-failed]
ID 293-103: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.680, -3.537, 0.000, 0.073
  Refinement failed; continuing search without refined metrics.
ID 294-104: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.751, -3.695, 0.009, 0.072 [refine-failed]
ID 295-105: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.804, -3.679, 0.003, 0.098 80.131,  0.317, 16.066, -34.8, 16.5s
ID 296-106: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.812, -3.646, 0.004, 0.067 75.619,  0.392, 14.308, -32.5, 7.6s
  Refinement failed; continuing search without refined metrics.
ID 297-107: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.751, -3.746, 0.004, 0.097 [refine-failed]
ID 298-108: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.794, -3.553, 0.011, 0.081 83.705,  0.255, 17.531, -36.6, 12.4s
ID 299-109: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.719, -3.675, 0.000, 0.108 87.023,  0.194, 18.948, -38.3, 4.8s
ID 300-110: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.736, -3.565, 0.009, 0.080 80.628,  0.309, 16.266, -35.0, 8.0s
ID 301-111: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.601, -3.573, 0.011, 0.089
ID 302-112: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.895, -3.675, 0.008, 0.191 60.391,  0.612,  9.125, -25.1, 5.8s
ID 303-113: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.824, -3.622, 0.003, 0.087 86.253,  0.209, 18.614, -37.9, 6.4s
ID 304-114: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.628, -3.440, 0.002, 0.080
ID 305-115: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.620, -3.447, 0.010, 0.068
ID 306-116: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.678, -3.705, 0.014, 0.092
ID 307-117: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.759, -3.688, 0.010, 0.080 86.603,  0.202, 18.766, -38.1, 33.4s
ID 308-118: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.669, -3.583, 0.004, 0.090
ID 309-119: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.734, -3.500, 0.001, 0.073 83.602,  0.257, 17.488, -36.6, 10.9s
ID 310-120: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.719, -3.699, 0.004, 0.079 86.640,  0.202, 18.782, -38.1, 9.7s
ID 311-121: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.593, -3.471, 0.009, 0.088
ID 312-122: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.790, -3.639, 0.000, 0.072 81.061,  0.301, 16.441, -35.3, 4.9s
ID 313-123: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.754, -3.694, 0.009, 0.072 87.461,  0.186, 19.140, -38.5, 42.6s
ID 314-124: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.878, -3.642, 0.017, 0.084 70.006,  0.479, 12.262, -29.7, 8.8s
  Refinement failed; continuing search without refined metrics.
ID 315-126: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.833, -3.690, 0.003, 0.092 [refine-failed]
ID 316-127: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.672, -3.483, 0.015, 0.066
ID 317-128: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.782, -3.613, 0.004, 0.076 85.567,  0.221, 18.320, -37.6, 11.5s
ID 318-129: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.825, -3.641, 0.012, 0.085 67.799,  0.511, 11.501, -28.7, 9.1s
ID 319-130: * 20  18   19 P212121        4.41 4a 4a 4a 4a 4a ,  vol=642.9 Å³ 0.677, -3.601, 0.004, 0.069
Metrics: Wr=3.7085, R2=0.9985, Chi2=0.0344, score=0.0075, accepted=True, E=-3.7798, dE=0.0094
Early stop: excellent solution found.

Final refinement results: Wr=3.7085, R2=0.9985, Chi2=0.0344
Best structure saved to 0510/cifs/Match_As2PdRb2_19.cif
Accepted solution: spg=19, Wr=3.7085, R2=0.9985, Chi2=0.0344, score=0.0075, E=-3.7798, dE=0.0094, 
Good fit found early: spg=19, R2=0.9985, Chi2=0.0344, dE_global=0.0094. Stopping search after pair 6/53 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 08.7s
  2) Structure inference: 1h 45m 26.5s
  Total: 1h 53m 35.2s
Best solution: spg=19, Wr=3.7085, R2=0.9985, Chi2=0.0344, score=0.0075, E=-3.7798, dE=0.0094, 
Return best result in spg=19.
Best inferred-SG score observed: 0.0075