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Ir3Te8_148
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaIr3Te8
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9987
Chi20.0241
Rwp/Wr3.5006
Statusaccepted
Valid Structures78
Candidates5
Total Time20m 25.2s
Search Details
Phase 1 SGs47
Phase 2 Pairs4
Refined Structures39
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
2 2 166 832.3 0.0004 86 1 0.018 9.295 11.124 3 1 51 1124.4 0.0202 306 23 0.625 9.223 6.629 18.390 4 1 51 1124.4 0.0204 282 27 0.651 6.629 9.223 18.390 [Pair 1/4] vol=832.3 ų, spg=148, dims= 9.295 11.124: 1 WP choices. WP #1: spg=148, count=3, dof=4, n_wps=3, wyckoff=[['9e'], ['18f', '6c']] ID 1-1: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.089 3.503, 0.999, 0.024, 0.1, 11.2s [best-energy-ok] ID 2-2: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.993, -4.954, 0.002, 0.079 3.501, 0.999, 0.024, 0.1, 3.7s [best-energy-ok] ID 3-3: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.566, -4.624, 0.025, 0.077 ID 4-4: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.578, -3.904, 0.130, 0.093 ID 5-5: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.005, 0.080 3.637, 0.999, 0.026, 0.0, 3.8s ID 6-6: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.347, -4.668, 0.033, 0.061 ID 7-9: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.092 3.520, 0.999, 0.024, 0.1, 3.8s ID 8-10: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.993, -4.954, 0.002, 0.075 3.606, 0.999, 0.026, 0.1, 4.0s ID 9-11: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.651, -3.355, 0.269, 0.061 ID 10-12: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.697, -4.317, 0.088, 0.132 ID 11-13: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.698, -4.301, 0.097, 0.347 ID 12-14: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.759, -4.763, 0.019, 0.258 64.920, 0.557, 8.305, -26.8, 2.2s ID 13-15: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.050 3.531, 0.999, 0.025, 0.1, 3.7s ID 14-17: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.698, -4.301, 0.097, 0.347 ID 15-18: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.053 3.503, 0.999, 0.024, 0.1, 3.5s ID 16-19: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.952, 0.004, 0.275 3.601, 0.999, 0.026, 0.1, 3.2s ID 17-20: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.662, -3.262, 0.106, 0.056 ID 18-22: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.349, -4.669, 0.033, 0.028 ID 19-24: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.504, -4.659, 0.024, 0.276 ID 20-26: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.085 3.532, 0.999, 0.025, 0.1, 3.9s ID 21-27: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.098 3.608, 0.999, 0.026, 0.0, 3.2s ID 22-30: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.006, 0.082 3.646, 0.999, 0.026, 0.0, 3.6s ID 23-31: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.005, 0.080 3.637, 0.999, 0.026, 0.0, 3.5s ID 24-32: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.664, -3.284, 0.108, 0.070 ID 25-33: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.443, -4.668, 0.029, 0.070 ID 26-37: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.572, -3.902, 0.129, 0.095 ID 27-38: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.840, -4.784, 0.010, 0.280 54.725, 0.685, 5.901, -22.0, 2.0s ID 28-39: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.698, -4.654, 0.023, 0.225 ID 29-41: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.822, -4.778, 0.013, 0.295 57.384, 0.653, 6.489, -23.3, 1.8s ID 30-42: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.087 3.526, 0.999, 0.024, 0.1, 3.8s ID 31-43: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.401, -4.669, 0.031, 0.080 ID 32-46: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.571, -3.902, 0.130, 0.097 ID 33-47: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.563, -4.624, 0.023, 0.100 ID 34-50: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.993, -4.954, 0.002, 0.070 3.606, 0.999, 0.026, 0.1, 3.7s ID 35-51: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.006, 0.095 3.523, 0.999, 0.024, 0.1, 4.1s ID 36-52: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.632, -4.730, 0.027, 0.365 ID 37-53: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.056 3.630, 0.999, 0.026, 0.0, 3.4s ID 38-55: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.993, -4.954, 0.003, 0.084 3.608, 0.999, 0.026, 0.0, 3.3s ID 39-58: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.578, -3.904, 0.130, 0.093 ID 40-60: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.005, 0.058 3.642, 0.999, 0.026, 0.0, 3.6s ID 41-61: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.717, -3.351, 0.255, 0.098 ID 42-63: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.697, -4.317, 0.088, 0.132 ID 43-64: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.993, -4.954, 0.003, 0.081 3.523, 0.999, 0.024, 0.1, 3.7s ID 44-65: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.664, -3.284, 0.108, 0.064 ID 45-67: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.690, -4.655, 0.023, 0.160 ID 46-68: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.420, -4.669, 0.029, 0.066 ID 47-69: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.993, -4.954, 0.003, 0.050 3.510, 0.999, 0.024, 0.1, 3.5s ID 48-71: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.409, -4.669, 0.030, 0.073 ID 49-72: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.005, 0.079 3.532, 0.999, 0.025, 0.1, 3.5s ID 50-73: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.699, -4.315, 0.091, 0.090 ID 51-75: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.362, -4.669, 0.032, 0.033 ID 52-76: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.071 3.511, 0.999, 0.024, 0.1, 3.4s ID 53-78: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.006, 0.083 3.519, 0.999, 0.024, 0.1, 3.9s ID 54-79: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.948, 0.001, 0.339 3.516, 0.999, 0.024, 0.1, 3.9s ID 55-81: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.006, 0.082 3.646, 0.999, 0.026, 0.0, 3.5s ID 56-82: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.450, -4.667, 0.027, 0.100 ID 57-85: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.386, -4.666, 0.035, 0.180 ID 58-86: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.571, -3.902, 0.130, 0.086 ID 59-87: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.003, 0.052 3.503, 0.999, 0.024, 0.1, 3.9s ID 60-88: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.029 3.529, 0.999, 0.025, 0.1, 3.8s ID 61-90: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.003, 0.097 3.619, 0.999, 0.026, 0.0, 11.5s ID 62-91: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.458, -4.667, 0.028, 0.087 ID 63-92: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.993, -4.954, 0.004, 0.037 3.526, 0.999, 0.024, 0.1, 4.2s ID 64-93: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.578, -3.904, 0.129, 0.087 ID 65-95: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.993, -4.954, 0.002, 0.085 3.511, 0.999, 0.024, 0.1, 4.4s ID 66-99: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.070 3.530, 0.999, 0.025, 0.1, 4.0s ID 67-100: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.698, -4.654, 0.023, 0.233 ID 68-101: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.388, -4.669, 0.033, 0.096 ID 69-102: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.005, 0.081 3.532, 0.999, 0.025, 0.1, 4.3s ID 70-107: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.084 3.607, 0.999, 0.026, 0.0, 3.7s ID 71-108: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.003, 0.097 3.517, 0.999, 0.024, 0.1, 4.5s ID 72-109: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.993, -4.954, 0.003, 0.063 3.518, 0.999, 0.024, 0.1, 4.5s ID 73-110: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.699, -4.315, 0.090, 0.091 ID 74-112: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.450, -4.667, 0.028, 0.078 ID 75-113: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.664, -3.284, 0.107, 0.028 ID 76-116: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.386, -4.666, 0.035, 0.180 ID 77-118: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.547, -4.632, 0.016, 0.445 ID 78-120: * 33 6 148 R-3 9.56 9e 18f 6c , vol=832.3 ų 0.992, -4.954, 0.004, 0.089 3.513, 0.999, 0.024, 0.1, 4.1s Metrics: Wr=3.5006, R2=0.9987, Chi2=0.0241, score=0.0930, accepted=True, E=-4.9536, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=3.5006, R2=0.9987, Chi2=0.0241 Best structure saved to 0510/cifs/Match_Ir3Te8_148.cif Accepted solution: spg=148, Wr=3.5006, R2=0.9987, Chi2=0.0241, score=0.0930, E=-4.9536, dE=0.0005, Good fit found early: spg=148, R2=0.9987, Chi2=0.0241, dE_global=0.0005. Stopping search after pair 1/4 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 11.8s 2) Structure inference: 17m 13.4s Total: 20m 25.2s Best solution: spg=148, Wr=3.5006, R2=0.9987, Chi2=0.0241, score=0.0930, E=-4.9536, dE=0.0005, Return best result in spg=148. Best inferred-SG score observed: 0.0930