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CaO4Sn2_74
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCaO4Sn2
Crystal Systemorthorhombic
Input SG74
Solved SG9
R20.9987
Chi20.0303
Rwp/Wr3.5068
Statusaccepted
Valid Structures143
Candidates169
Total Time1h 16m 24.6s
Search Details
Phase 1 SGs39
Phase 2 Pairs69
Refined Structures130
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
ID 61-76: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.990, -6.159, 0.008, 0.050 3.516, 0.999, 0.030, 0.1, 5.4s ID 62-77: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.846, -5.950, 0.012, 0.068 72.295, 0.444, 12.882, -30.8, 7.9s ID 63-80: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.962, -5.987, 0.013, 0.082 6.720, 0.995, 0.111, -1.2, 6.1s ID 64-81: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.824, -5.932, 0.001, 0.064 70.441, 0.472, 12.230, -29.9, 21.1s ID 65-82: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.960, -5.975, 0.027, 0.062 7.665, 0.994, 0.145, -1.6, 5.1s ID 66-83: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.733, -6.066, 0.016, 0.079 85.433, 0.224, 17.990, -37.4, 1.8s ID 67-84: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.807, -5.586, 0.015, 0.071 73.486, 0.426, 13.310, -31.4, 14.0s ID 68-85: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.857, -5.938, 0.016, 0.092 73.449, 0.426, 13.297, -31.4, 2.2s ID 69-86: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.816, -5.988, 0.003, 0.071 72.397, 0.443, 12.919, -30.9, 23.0s ID 70-87: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.801, -5.949, 0.028, 0.092 71.556, 0.455, 12.620, -30.5, 27.6s ID 71-88: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.799, -6.005, 0.005, 0.069 80.199, 0.316, 15.853, -34.8, 2.5s ID 72-89: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.784, -5.968, 0.006, 0.067 77.368, 0.363, 14.753, -33.4, 47.3s ID 73-90: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.817, -5.990, 0.010, 0.073 72.846, 0.436, 13.079, -31.1, 29.2s ID 74-91: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.823, -5.934, 0.000, 0.066 77.801, 0.356, 14.919, -33.6, 1.8s ID 75-92: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.812, -5.961, 0.013, 0.073 70.336, 0.474, 12.193, -29.9, 54.4s ID 76-94: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.848, -5.936, 0.001, 0.065 70.990, 0.464, 12.421, -30.2, 6.4s ID 77-96: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.815, -5.969, 0.010, 0.074 70.923, 0.465, 12.398, -30.2, 25.2s ID 78-97: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.832, -5.652, 0.003, 0.064 71.062, 0.463, 12.447, -30.2, 38.4s ID 79-98: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.753, -5.968, 0.031, 0.076 83.316, 0.262, 17.109, -36.4, 2.6s ID 80-99: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.840, -5.890, 0.011, 0.075 63.097, 0.577, 9.813, -26.3, 4.7s ID 81-100: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.761, -5.972, 0.040, 0.070 83.548, 0.258, 17.205, -36.5, 4.1s ID 82-101: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.737, -5.910, 0.008, 0.077 85.250, 0.227, 17.912, -37.3, 2.0s ID 83-102: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.912, -5.996, 0.047, 0.067 4.016, 0.998, 0.040, -0.1, 11.9s ID 84-103: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.899, -5.997, 0.042, 0.086 5.307, 0.997, 0.069, -0.6, 24.4s ID 85-104: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.732, -6.067, 0.017, 0.062 85.547, 0.222, 18.037, -37.5, 1.9s ID 86-105: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.839, -5.959, 0.008, 0.081 66.726, 0.527, 10.974, -28.1, 47.1s ID 87-106: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.820, -5.927, 0.004, 0.058 71.803, 0.452, 12.707, -30.6, 33.8s ID 88-107: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.852, -5.939, 0.014, 0.084 62.531, 0.584, 9.638, -26.1, 7.5s ID 89-108: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.791, -5.956, 0.019, 0.078 78.589, 0.343, 15.223, -34.0, 1.7s ID 90-109: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.805, -5.991, 0.003, 0.083 80.649, 0.308, 16.031, -35.0, 2.2s ID 91-110: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.892, -5.982, 0.003, 0.070 55.674, 0.670, 7.640, -22.8, 2.8s ID 92-111: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.828, -5.660, 0.001, 0.078 71.410, 0.458, 12.569, -30.4, 28.9s ID 93-112: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.887, -5.971, 0.026, 0.086 56.673, 0.658, 7.916, -23.3, 6.7s ID 94-113: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.981, -6.004, 0.000, 0.074 19.632, 0.959, 0.950, -6.6, 5.2s ID 95-114: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.875, -5.961, 0.009, 0.073 54.491, 0.684, 7.319, -22.2, 5.7s ID 96-115: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.786, -5.930, 0.024, 0.095 72.579, 0.440, 12.983, -31.0, 37.7s ID 97-116: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.788, -5.954, 0.009, 0.097 79.045, 0.336, 15.400, -34.2, 2.1s ID 98-118: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.698, -5.901, 0.044, 0.040 ID 99-119: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.852, -5.949, 0.020, 0.067 71.086, 0.463, 12.455, -30.2, 6.8s ID 100-120: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.813, -5.960, 0.009, 0.069 75.621, 0.392, 14.094, -32.5, 3.4s ID 101-121: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.738, -6.066, 0.015, 0.093 85.301, 0.226, 17.934, -37.4, 2.3s ID 102-122: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.831, -5.948, 0.005, 0.079 64.665, 0.555, 10.307, -27.1, 25.2s ID 103-123: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.788, -6.003, 0.007, 0.092 81.613, 0.292, 16.417, -35.5, 1.8s ID 104-124: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.846, -5.929, 0.027, 0.088 62.314, 0.587, 9.571, -26.0, 3.3s ID 105-125: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.883, -5.996, 0.015, 0.068 55.395, 0.674, 7.563, -22.7, 6.9s ID 106-126: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.813, -5.958, 0.007, 0.080 74.826, 0.405, 13.800, -32.1, 3.4s ID 107-127: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.813, -5.983, 0.011, 0.078 78.331, 0.347, 15.123, -33.8, 2.0s ID 108-128: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.820, -5.987, 0.002, 0.069 73.985, 0.418, 13.491, -31.7, 8.4s ID 109-129: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.805, -5.952, 0.025, 0.091 73.490, 0.426, 13.311, -31.4, 33.5s ID 110-130: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.838, -5.882, 0.010, 0.081 76.488, 0.378, 14.420, -32.9, 1.8s ID 111-131: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.842, -5.935, 0.001, 0.049 63.393, 0.573, 9.905, -26.5, 7.1s ID 112-132: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.833, -5.596, 0.008, 0.063 66.487, 0.530, 10.895, -28.0, 24.0s ID 113-133: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.658, -5.874, 0.031, 0.082 ID 114-135: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.990, -6.159, 0.008, 0.093 3.507, 0.999, 0.030, 0.1, 6.2s ID 115-136: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.912, -5.953, 0.021, 0.072 50.353, 0.730, 6.249, -20.3, 14.4s ID 116-137: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.869, -5.994, 0.015, 0.088 57.079, 0.654, 8.030, -23.5, 10.9s ID 117-138: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.840, -5.959, 0.007, 0.070 66.394, 0.531, 10.865, -27.9, 45.9s ID 118-139: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.871, -5.957, 0.011, 0.077 54.236, 0.687, 7.250, -22.1, 3.2s ID 119-140: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.761, -5.824, 0.003, 0.078 81.043, 0.302, 16.188, -35.2, 2.2s ID 120-141: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.830, -5.983, 0.006, 0.049 73.557, 0.425, 13.336, -31.5, 5.6s ID 121-142: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.851, -6.021, 0.017, 0.084 64.227, 0.561, 10.167, -26.9, 7.9s Refinement failed; continuing search without refined metrics. ID 122-143: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.895, -5.998, 0.020, 0.087 [refine-failed] ID 123-144: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.807, -5.426, 0.008, 0.084 69.343, 0.489, 11.852, -29.4, 9.1s ID 124-148: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.966, -5.981, 0.015, 0.081 3.712, 0.999, 0.034, 0.0, 6.6s ID 125-149: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.779, -5.943, 0.006, 0.075 76.784, 0.373, 14.532, -33.1, 34.1s ID 126-150: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.844, -5.977, 0.005, 0.048 59.084, 0.629, 8.604, -24.4, 8.6s ID 127-151: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.965, -5.980, 0.013, 0.073 3.610, 0.999, 0.032, 0.0, 5.0s ID 128-152: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.908, -5.961, 0.017, 0.060 3.570, 0.999, 0.031, 0.1, 6.2s ID 129-153: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.854, -5.852, 0.005, 0.065 58.322, 0.638, 8.384, -24.0, 7.2s ID 130-154: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.842, -5.977, 0.003, 0.071 60.825, 0.607, 9.119, -25.2, 18.5s ID 131-155: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.891, -5.961, 0.022, 0.075 53.975, 0.690, 7.180, -22.0, 15.6s ID 132-156: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.802, -5.973, 0.023, 0.090 72.714, 0.438, 13.032, -31.0, 15.1s ID 133-157: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.759, -5.627, 0.019, 0.093 ID 134-159: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.816, -5.953, 0.015, 0.096 75.569, 0.393, 14.075, -32.5, 21.1s ID 135-160: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.834, -5.947, 0.003, 0.085 63.301, 0.574, 9.876, -26.4, 2.4s ID 136-161: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.814, -5.979, 0.016, 0.069 78.419, 0.346, 15.157, -33.9, 2.0s ID 137-162: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.752, -5.978, 0.003, 0.050 81.348, 0.296, 16.310, -35.4, 2.9s ID 138-163: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.857, -5.929, 0.021, 0.082 61.860, 0.593, 9.432, -25.7, 8.5s ID 139-164: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.765, -5.901, 0.011, 0.083 80.583, 0.309, 16.005, -35.0, 35.6s ID 140-165: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.821, -5.974, 0.001, 0.082 73.848, 0.420, 13.441, -31.6, 1.6s ID 141-166: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.812, -5.987, 0.002, 0.065 72.812, 0.436, 13.067, -31.1, 13.1s ID 142-167: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.820, -5.617, 0.003, 0.063 73.021, 0.433, 13.142, -31.2, 41.7s ID 143-168: * 28 25 9 Cc 5.08 4a 4a 4a 4a 4a 4a 4a , vol=446.6 ų 0.848, -6.026, 0.024, 0.046 67.597, 0.514, 11.262, -28.5, 14.7s Metrics: Wr=3.5068, R2=0.9987, Chi2=0.0303, score=0.0893, accepted=True, E=-5.9788, dE=0.1800 Early stop: excellent solution found. Final refinement results: Wr=3.5068, R2=0.9987, Chi2=0.0303 Best structure saved to 0510/cifs/Match_CaO4Sn2_9.cif Accepted solution: spg=9, Wr=3.5068, R2=0.9987, Chi2=0.0303, score=0.0893, E=-5.9788, dE=0.1800, Good fit found for spg=9, but skipping quality-based early stop because dE_global=0.1800 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. Accepted solution found and structure budget reached (143/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 31.5s 2) Structure inference: 1h 12m 53.1s Total: 1h 16m 24.6s Best solution: spg=9, Wr=3.5068, R2=0.9987, Chi2=0.0303, score=0.0893, E=-5.9788, dE=0.1800, Return best result in spg=9. Best inferred-SG score observed: 0.0893