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HoTe3_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHoTe3
Crystal Systemorthorhombic
Input SG63
Solved SG6
R20.9985
Chi20.0187
Rwp/Wr3.8555
Statusaccepted
Valid Structures213
Candidates455
Total Time1h 26m 00.7s
Search Details
Phase 1 SGs92
Phase 2 Pairs328
Refined Structures99
Refine Failures23
Reached maximum structure limit and Stop further generation.
Log Preview
ID 137-36: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.978, -4.401, 0.001, 0.070 3.857, 0.998, 0.019, -0.0, 9.8s ID 138-37: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.981, -4.401, 0.000, 0.079 3.856, 0.998, 0.019, -0.0, 9.6s ID 139-38: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.954, -4.193, 0.008, 0.072 12.107, 0.985, 0.184, -3.4, 10.3s ID 140-39: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.652, -4.188, 0.016, 0.093 ID 141-41: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.893, -3.865, 0.032, 0.093 51.356, 0.726, 3.312, -20.1, 51.7s ID 142-44: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.885, -3.866, 0.033, 0.084 56.211, 0.671, 3.968, -22.3, 39.8s Refinement failed; continuing search without refined metrics. ID 143-45: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.797, -3.814, 0.049, 0.087 [refine-failed] ID 144-46: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.978, -4.400, 0.001, 0.100 3.856, 0.998, 0.019, -0.0, 17.5s ID 145-47: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.604, -3.924, 0.036, 0.082 ID 146-48: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.977, -4.398, 0.001, 0.089 3.859, 0.998, 0.019, -0.0, 9.9s ID 147-50: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.906, -4.180, 0.026, 0.085 51.921, 0.720, 3.386, -20.4, 10.2s ID 148-51: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.982, -4.402, 0.001, 0.060 3.860, 0.998, 0.019, -0.1, 9.6s ID 149-53: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.972, -4.394, 0.003, 0.083 3.857, 0.998, 0.019, -0.0, 9.6s ID 150-54: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.651, -4.070, 0.045, 0.095 ID 151-55: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.982, -4.402, 0.001, 0.062 3.871, 0.998, 0.019, -0.1, 10.4s ID 152-56: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.648, -3.928, 0.038, 0.091 ID 153-57: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.980, -4.402, 0.001, 0.080 3.868, 0.998, 0.019, -0.1, 10.0s ID 154-58: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.980, -4.401, 0.001, 0.069 3.863, 0.998, 0.019, -0.1, 10.4s ID 155-60: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.923, -4.181, 0.018, 0.078 64.846, 0.563, 5.281, -26.2, 18.4s ID 156-61: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.877, -4.219, 0.001, 0.069 60.991, 0.613, 4.672, -24.4, 7.6s ID 157-62: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.981, -4.401, 0.000, 0.071 3.873, 0.998, 0.019, -0.1, 10.9s ID 158-63: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.982, -4.401, 0.000, 0.094 3.856, 0.998, 0.019, -0.0, 10.2s [best-energy-ok] ID 159-64: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.788, -4.096, 0.020, 0.092 72.196, 0.458, 6.546, -29.5, 37.9s ID 160-65: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.977, -4.398, 0.001, 0.086 3.861, 0.998, 0.019, -0.1, 10.4s Refinement failed; continuing search without refined metrics. ID 161-66: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.827, -4.151, 0.026, 0.087 [refine-failed] ID 162-67: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.920, -4.195, 0.014, 0.090 13.481, 0.981, 0.228, -4.0, 19.0s ID 163-68: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.740, -3.903, 0.050, 0.099 77.426, 0.377, 7.529, -31.9, 60.0s ID 164-69: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.980, -4.402, 0.001, 0.079 3.876, 0.998, 0.019, -0.1, 9.9s ID 165-70: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.981, -4.402, 0.000, 0.080 3.874, 0.998, 0.019, -0.1, 10.3s ID 166-71: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.980, -4.402, 0.001, 0.066 3.859, 0.998, 0.019, -0.0, 10.5s ID 167-72: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.668, -4.189, 0.017, 0.081 ID 168-74: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.937, -4.223, 0.014, 0.072 3.917, 0.998, 0.019, -0.1, 23.6s ID 169-75: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.849, -4.199, 0.014, 0.091 81.491, 0.309, 8.340, -33.8, 31.5s ID 170-77: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.916, -4.155, 0.018, 0.077 17.451, 0.968, 0.382, -5.6, 10.3s ID 171-78: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.688, -4.184, 0.017, 0.099 Refinement failed; continuing search without refined metrics. ID 172-79: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.825, -4.086, 0.022, 0.084 [refine-failed] ID 173-80: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.981, -4.402, 0.000, 0.075 3.893, 0.998, 0.019, -0.1, 16.6s Refinement failed; continuing search without refined metrics. ID 174-81: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.865, -3.826, 0.047, 0.094 [refine-failed] ID 175-82: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.927, -4.175, 0.016, 0.068 14.078, 0.979, 0.249, -4.2, 22.6s ID 176-83: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.608, -4.173, 0.017, 0.096 ID 177-84: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.913, -4.162, 0.022, 0.096 66.086, 0.546, 5.485, -26.7, 11.5s ID 178-85: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.904, -4.246, 0.005, 0.085 11.375, 0.987, 0.162, -3.1, 29.3s ID 179-86: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.958, -4.229, 0.012, 0.063 3.913, 0.998, 0.019, -0.1, 6.8s ID 180-87: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.662, -3.929, 0.036, 0.066 ID 181-88: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.980, -4.401, 0.000, 0.088 3.855, 0.998, 0.019, -0.0, 9.5s [best-energy-ok] ID 182-91: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.977, -4.400, 0.001, 0.080 3.880, 0.998, 0.019, -0.1, 10.1s ID 183-92: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.906, -4.183, 0.025, 0.069 53.394, 0.704, 3.580, -21.0, 15.7s ID 184-93: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.973, -4.396, 0.002, 0.087 3.876, 0.998, 0.019, -0.1, 9.6s ID 185-94: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.980, -4.402, 0.001, 0.069 3.879, 0.998, 0.019, -0.1, 10.3s ID 186-95: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.565, -4.131, 0.026, 0.083 ID 187-97: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.981, -4.400, 0.000, 0.087 3.864, 0.998, 0.019, -0.1, 10.7s ID 188-100: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.935, -4.175, 0.011, 0.071 12.027, 0.985, 0.182, -3.4, 13.1s ID 189-105: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.980, -4.402, 0.001, 0.087 3.878, 0.998, 0.019, -0.1, 9.6s ID 190-106: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.902, -4.182, 0.025, 0.070 51.141, 0.728, 3.285, -20.0, 11.3s ID 191-109: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.945, -4.197, 0.012, 0.075 14.240, 0.979, 0.255, -4.3, 14.4s Refinement failed; continuing search without refined metrics. ID 192-111: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.839, -3.823, 0.049, 0.081 [refine-failed] ID 193-112: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.746, -3.901, 0.051, 0.082 ID 194-113: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.929, -4.194, 0.012, 0.078 14.480, 0.978, 0.263, -4.4, 25.1s ID 195-115: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.674, -4.121, 0.035, 0.096 ID 196-117: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.589, -4.104, 0.021, 0.072 ID 197-119: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.981, -4.402, 0.000, 0.079 3.869, 0.998, 0.019, -0.1, 9.7s ID 198-120: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.934, -4.176, 0.013, 0.092 13.021, 0.982, 0.213, -3.8, 12.2s ID 199-121: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.980, -4.402, 0.001, 0.078 3.860, 0.998, 0.019, -0.1, 9.7s ID 200-122: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.980, -4.402, 0.001, 0.069 3.868, 0.998, 0.019, -0.1, 10.0s ID 201-123: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.913, -4.245, 0.004, 0.075 14.373, 0.979, 0.259, -4.3, 18.1s ID 202-126: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.980, -4.400, 0.000, 0.075 3.871, 0.998, 0.019, -0.1, 9.9s ID 203-127: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.955, -4.193, 0.009, 0.092 12.621, 0.983, 0.200, -3.6, 11.4s Refinement failed; continuing search without refined metrics. ID 204-130: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.822, -4.150, 0.032, 0.088 [refine-failed] ID 205-131: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.890, -3.862, 0.031, 0.095 14.613, 0.978, 0.268, -4.4, 33.3s ID 206-132: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.875, -3.864, 0.033, 0.075 54.466, 0.692, 3.726, -21.5, 39.1s ID 207-134: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.913, -4.245, 0.004, 0.080 12.283, 0.984, 0.189, -3.5, 16.6s ID 208-135: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.950, -4.189, 0.008, 0.080 12.144, 0.985, 0.185, -3.4, 11.9s Refinement failed; continuing search without refined metrics. ID 209-138: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.856, -3.863, 0.035, 0.074 [refine-failed] Refinement failed; continuing search without refined metrics. ID 210-139: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.925, -4.185, 0.021, 0.086 [refine-failed] ID 211-140: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.952, -4.191, 0.008, 0.089 12.590, 0.984, 0.199, -3.6, 19.4s ID 212-141: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.981, -4.402, 0.000, 0.056 3.874, 0.998, 0.019, -0.1, 10.4s ID 213-142: * 8 20 6 Pm 7.39 1b 1a 1b 1b 1b 1a 1a 1a , vol=246.1 ų 0.617, -3.927, 0.036, 0.070 Metrics: Wr=3.8555, R2=0.9985, Chi2=0.0187, score=-0.0482, accepted=True, E=-4.4008, dE=0.0016 Early stop: excellent solution found. Final refinement results: Wr=3.8555, R2=0.9985, Chi2=0.0187 Best structure saved to 0510/cifs/Match_HoTe3_6.cif Accepted solution: spg=6, Wr=3.8555, R2=0.9985, Chi2=0.0187, score=-0.0482, E=-4.4008, dE=0.0016, Good fit found early: spg=6, R2=0.9985, Chi2=0.0187, dE_global=0.0016. Stopping search after pair 6/328 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 03.6s 2) Structure inference: 1h 13m 57.1s Total: 1h 26m 00.7s Best solution: spg=6, Wr=3.8555, R2=0.9985, Chi2=0.0187, score=-0.0482, E=-4.4008, dE=0.0016, Return best result in spg=6. Best inferred-SG score observed: -0.0482