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Te3Zr_11
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaTe3Zr
Crystal Systemmonoclinic
Input SG11
Solved SG6
R20.9979
Chi20.0236
Rwp/Wr4.4296
Statusaccepted
Valid Structures149
Candidates24
Total Time1h 33m 17.4s
Search Details
Phase 1 SGs8
Phase 2 Pairs11
Refined Structures120
Refine Failures19
Reached maximum structure limit and Stop further generation.
Log Preview
ID 69-14: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.858, -5.001, 0.010, 0.066 75.571, 0.390, 6.876, -31.0, 8.7s ID 70-17: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.800, -4.846, 0.011, 0.074 84.785, 0.232, 8.655, -35.3, 8.4s ID 71-18: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.779, -4.894, 0.015, 0.096 81.467, 0.291, 7.991, -33.7, 32.0s ID 72-19: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.850, -5.029, 0.015, 0.089 82.362, 0.275, 8.167, -34.2, 15.1s ID 73-24: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.816, -5.006, 0.018, 0.092 80.926, 0.300, 7.885, -33.5, 43.2s ID 74-25: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.743, -4.998, 0.025, 0.057 91.852, 0.099, 10.158, -38.6, 6.9s ID 75-26: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.827, -5.037, 0.015, 0.075 82.366, 0.275, 8.168, -34.2, 40.6s ID 76-27: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.978, -5.186, 0.005, 0.085 6.995, 0.995, 0.059, -1.3, 8.9s [best-energy-ok] ID 77-28: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.773, -5.071, 0.019, 0.062 91.001, 0.115, 9.970, -38.2, 22.8s ID 78-29: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.818, -4.617, 0.022, 0.090 94.259, 0.051, 10.697, -39.8, 6.6s Refinement failed; continuing search without refined metrics. ID 79-31: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.784, -4.908, 0.017, 0.079 [refine-failed] ID 80-32: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.745, -5.073, 0.019, 0.081 91.740, 0.101, 10.133, -38.6, 15.3s ID 81-33: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.814, -4.800, 0.011, 0.082 83.026, 0.264, 8.300, -34.5, 4.3s ID 82-34: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.847, -4.722, 0.029, 0.095 76.481, 0.375, 7.042, -31.4, 29.1s ID 83-35: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.853, -4.930, 0.024, 0.086 76.945, 0.368, 7.128, -31.7, 15.0s ID 84-36: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.705, -5.077, 0.018, 0.074 92.679, 0.083, 10.341, -39.0, 13.5s ID 85-37: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.873, -4.677, 0.026, 0.083 73.937, 0.416, 6.582, -30.3, 10.9s Refinement failed; continuing search without refined metrics. ID 86-39: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.856, -4.930, 0.023, 0.091 [refine-failed] ID 87-40: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.776, -4.853, 0.012, 0.087 82.114, 0.280, 8.118, -34.0, 14.9s ID 88-41: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.886, -4.791, 0.006, 0.065 72.249, 0.442, 6.285, -29.5, 4.7s ID 89-42: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.875, -4.705, 0.028, 0.095 76.551, 0.374, 7.055, -31.5, 13.2s ID 90-45: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.805, -4.918, 0.033, 0.074 85.469, 0.220, 8.795, -35.6, 40.5s ID 91-48: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.886, -4.885, 0.023, 0.081 86.503, 0.201, 9.009, -36.1, 9.0s ID 92-49: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.796, -4.852, 0.024, 0.092 89.360, 0.147, 9.614, -37.4, 35.7s ID 93-51: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.855, -5.003, 0.016, 0.095 74.487, 0.407, 6.680, -30.5, 8.9s ID 94-52: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.854, -4.959, 0.014, 0.069 80.093, 0.315, 7.723, -33.1, 4.3s ID 95-53: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.854, -4.826, 0.023, 0.077 89.818, 0.138, 9.713, -37.7, 7.8s ID 96-54: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.989, -5.190, 0.004, 0.087 4.430, 0.998, 0.024, -0.3, 13.7s [best-energy-ok] ID 97-55: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.894, -5.047, 0.015, 0.069 68.606, 0.497, 5.667, -27.8, 4.7s ID 98-56: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.839, -4.818, 0.023, 0.076 79.789, 0.320, 7.665, -33.0, 9.2s ID 99-57: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.947, -4.953, 0.019, 0.086 55.451, 0.672, 3.702, -21.9, 8.2s ID 100-58: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.852, -4.889, 0.015, 0.063 78.685, 0.339, 7.454, -32.5, 8.0s ID 101-59: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.580, -4.811, 0.020, 0.058 ID 102-60: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.891, -5.047, 0.015, 0.069 69.487, 0.484, 5.813, -28.2, 5.2s Refinement failed; continuing search without refined metrics. ID 103-61: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.887, -4.925, 0.025, 0.087 [refine-failed] ID 104-62: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.691, -4.860, 0.012, 0.074 ID 105-63: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.734, -4.997, 0.025, 0.057 91.929, 0.097, 10.175, -38.7, 12.8s ID 106-64: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.901, -4.901, 0.018, 0.060 85.404, 0.221, 8.782, -35.6, 6.5s ID 107-65: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.876, -4.976, 0.014, 0.096 72.165, 0.444, 6.270, -29.5, 7.6s ID 108-66: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.826, -5.016, 0.010, 0.083 84.778, 0.232, 8.653, -35.3, 3.8s ID 109-67: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.842, -4.966, 0.021, 0.067 82.464, 0.274, 8.188, -34.2, 8.9s ID 110-69: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.781, -5.082, 0.016, 0.069 94.053, 0.055, 10.650, -39.7, 5.5s ID 111-71: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.798, -5.026, 0.003, 0.077 88.721, 0.159, 9.477, -37.1, 4.6s ID 112-72: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.891, -5.047, 0.015, 0.052 69.538, 0.483, 5.822, -28.3, 6.0s ID 113-74: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.897, -4.884, 0.020, 0.086 86.219, 0.206, 8.950, -36.0, 9.2s ID 114-76: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.900, -4.899, 0.020, 0.092 86.312, 0.204, 8.969, -36.0, 8.9s ID 115-79: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.807, -5.015, 0.007, 0.087 86.273, 0.205, 8.961, -36.0, 10.0s ID 116-81: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.844, -5.024, 0.020, 0.082 91.612, 0.104, 10.105, -38.5, 6.1s ID 117-82: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.788, -4.872, 0.013, 0.089 80.724, 0.304, 7.846, -33.4, 6.8s ID 118-83: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.862, -4.959, 0.020, 0.155 89.593, 0.143, 9.664, -37.6, 7.2s ID 119-84: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.855, -4.967, 0.014, 0.072 90.004, 0.135, 9.753, -37.8, 6.3s ID 120-85: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.887, -5.047, 0.016, 0.067 71.552, 0.453, 6.164, -29.2, 4.6s ID 121-86: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.849, -4.975, 0.016, 0.099 75.874, 0.385, 6.931, -31.2, 14.5s ID 122-87: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.856, -4.940, 0.016, 0.095 84.616, 0.235, 8.620, -35.2, 8.9s ID 123-88: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.811, -5.007, 0.018, 0.096 81.219, 0.295, 7.942, -33.6, 15.9s ID 124-89: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.682, -5.059, 0.018, 0.084 ID 125-90: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.847, -4.888, 0.016, 0.087 88.211, 0.169, 9.368, -36.9, 5.5s ID 126-91: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.680, -5.061, 0.017, 0.091 ID 127-93: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.780, -4.920, 0.031, 0.081 86.860, 0.194, 9.084, -36.3, 21.0s ID 128-97: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.880, -4.911, 0.019, 0.084 70.765, 0.465, 6.029, -28.8, 25.6s ID 129-98: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.714, -5.072, 0.017, 0.095 93.322, 0.070, 10.485, -39.3, 7.7s ID 130-99: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.639, -5.081, 0.018, 0.085 ID 131-100: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.895, -5.047, 0.014, 0.076 68.320, 0.501, 5.620, -27.7, 5.8s ID 132-101: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.878, -4.885, 0.023, 0.083 86.606, 0.199, 9.031, -36.2, 17.5s ID 133-102: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.777, -4.791, 0.020, 0.079 90.385, 0.127, 9.836, -37.9, 11.3s ID 134-104: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.873, -4.824, 0.037, 0.082 85.337, 0.222, 8.768, -35.6, 5.0s ID 135-105: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.845, -4.967, 0.013, 0.085 90.154, 0.132, 9.786, -37.8, 6.3s ID 136-106: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.819, -5.016, 0.008, 0.069 85.096, 0.227, 8.718, -35.4, 7.8s ID 137-107: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.839, -4.818, 0.022, 0.088 79.564, 0.324, 7.622, -32.9, 6.0s ID 138-108: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.836, -5.040, 0.014, 0.093 82.145, 0.279, 8.124, -34.1, 37.3s Refinement failed; continuing search without refined metrics. ID 139-109: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.860, -4.901, 0.014, 0.085 [refine-failed] ID 140-110: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.988, -5.189, 0.004, 0.091 4.430, 0.998, 0.024, -0.3, 19.8s ID 141-111: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.833, -5.029, 0.012, 0.065 61.380, 0.598, 4.536, -24.6, 13.7s ID 142-113: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.893, -5.096, 0.019, 0.092 71.192, 0.459, 6.102, -29.0, 13.2s ID 143-114: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.863, -5.064, 0.020, 0.062 64.992, 0.549, 5.086, -26.2, 7.7s ID 144-115: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.866, -4.984, 0.014, 0.064 78.382, 0.344, 7.397, -32.3, 5.8s ID 145-116: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.827, -5.038, 0.013, 0.073 81.768, 0.286, 8.050, -33.9, 51.4s ID 146-117: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.699, -5.015, 0.011, 0.080 ID 147-118: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.726, -5.076, 0.018, 0.072 92.075, 0.094, 10.207, -38.7, 6.8s ID 148-119: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.852, -5.029, 0.015, 0.062 82.665, 0.270, 8.227, -34.3, 10.2s ID 149-120: * 8 20 6 Pm 6.42 1b 1b 1b 1a 1a 1a 1b 1a , vol=245.1 ų 0.774, -5.070, 0.018, 0.091 92.513, 0.086, 10.305, -38.9, 6.6s Metrics: Wr=4.4296, R2=0.9979, Chi2=0.0236, score=-0.2797, accepted=True, E=-5.1898, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.4296, R2=0.9979, Chi2=0.0236 Best structure saved to 0518/cifs/Match_Te3Zr_6.cif Accepted solution: spg=6, Wr=4.4296, R2=0.9979, Chi2=0.0236, score=-0.2797, E=-5.1898, dE=0.0000, Good fit found early: spg=6, R2=0.9979, Chi2=0.0236, dE_global=0.0000. Stopping search after pair 3/11 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 48.6s 2) Structure inference: 1h 18m 28.8s Total: 1h 33m 17.4s Best solution: spg=6, Wr=4.4296, R2=0.9979, Chi2=0.0236, score=-0.2797, E=-5.1898, dE=0.0000, Return best result in spg=6. Best inferred-SG score observed: -0.2797