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Nb6Te8Zn_147
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNb6Te8Zn
Crystal Systemtrigonal
Input SG147
Solved SG147
R20.9988
Chi20.0239
Rwp/Wr3.3333
Statusaccepted
Valid Structures44
Candidates46
Total Time44m 00.9s
Search Details
Phase 1 SGs107
Phase 2 Pairs42
Refined Structures33
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
11 1 59 739.8 0.0002 198 6 0.059 3.664 18.695 10.799 12 1 53 740.2 0.0003 101 9 0.065 18.706 10.799 3.664 13 1 59 740.0 0.0003 87 13 0.065 18.702 7.328 5.400 14 1 53 740.0 0.0003 96 13 0.069 18.702 5.400 7.328 15 1 185 740.1 0.0003 79 15 0.072 10.799 7.328 16 1 53 740.2 0.0003 125 10 0.076 10.799 18.706 3.664 17 1 186 740.1 0.0003 89 15 0.076 10.799 7.328 18 1 53 740.0 0.0003 100 16 0.079 10.799 9.351 7.328 19 1 53 740.0 0.0003 129 13 0.080 7.328 5.400 18.702 20 1 53 740.0 0.0003 109 16 0.082 7.328 9.351 10.799 21 1 53 740.2 0.0003 146 11 0.085 3.664 18.706 10.799 22 1 59 740.0 0.0003 153 13 0.087 7.328 18.702 5.400 23 1 59 740.0 0.0003 123 16 0.088 10.799 7.328 9.351 24 1 53 740.2 0.0003 146 12 0.088 3.664 10.799 18.706 25 1 59 740.0 0.0003 141 16 0.094 7.328 10.799 9.351 26 1 59 740.2 0.0003 180 12 0.097 10.799 3.664 18.706 27 1 59 740.2 0.0003 222 12 0.108 3.664 10.799 18.706 28 2 12 740.6 0.0007 198 7 0.113 13.038 18.734 3.663 55.870 29 2 12 741.0 0.0010 264 5 0.127 23.803 10.791 3.665 51.920 30 2 12 741.0 0.0010 237 7 0.140 20.128 10.791 3.665 68.580 31 1 60 1479.6 0.0002 255 17 0.152 18.695 10.799 7.328 32 1 60 1479.6 0.0002 263 17 0.154 10.799 18.695 7.328 33 1 190 1480.3 0.0003 162 19 0.163 10.799 14.657 34 1 190 1480.5 0.0004 261 12 0.187 21.600 3.664 35 1 60 1480.0 0.0002 252 22 0.195 10.799 7.328 18.701 36 1 60 1480.0 0.0002 255 23 0.201 7.328 10.799 18.701 37 1 60 1480.0 0.0002 252 24 0.204 18.701 7.328 10.799 38 1 60 1480.0 0.0002 263 25 0.212 7.328 18.701 10.799 39 2 12 775.5 0.0288 216 12 0.676 16.331 15.236 3.318 69.940 40 1 60 1398.6 0.0187 314 20 1.172 32.466 6.173 6.979 41 1 60 1398.6 0.0197 340 20 1.243 6.173 32.466 6.979 42 1 60 1358.8 0.0262 280 22 1.304 10.365 21.612 6.066 [Pair 1/42] vol=370.1 ų, spg=164, dims= 10.799 3.664: 1 WP choices. WP #1: spg=164, count=2, dof=5, n_wps=4, wyckoff=[['6i'], ['6i', '2d'], ['1b']] ID 1-5: * 15 7 164 P-3m1 7.38 6i 6i 2d 1b , vol=370.1 ų 0.541, -5.480, 0.043, 0.085 ID 2-14: * 15 7 164 P-3m1 7.38 6i 6i 2d 1b , vol=370.1 ų 0.587, -5.222, 0.145, 0.093 ID 3-15: * 15 7 164 P-3m1 7.38 6i 6i 2d 1b , vol=370.1 ų 0.586, -5.222, 0.145, 0.071 ID 4-16: * 15 7 164 P-3m1 7.38 6i 6i 2d 1b , vol=370.1 ų 0.541, -5.480, 0.045, 0.094 ID 5-20: * 15 7 164 P-3m1 7.38 6i 6i 2d 1b , vol=370.1 ų 0.627, -4.973, 0.118, 0.094 ID 6-22: * 15 7 164 P-3m1 7.38 6i 6i 2d 1b , vol=370.1 ų 0.796, -4.800, 0.037, 0.044 73.320, 0.440, 11.578, -31.0, 13.3s ID 7-23: * 15 7 164 P-3m1 7.38 6i 6i 2d 1b , vol=370.1 ų 0.795, -4.800, 0.039, 0.083 73.421, 0.438, 11.610, -31.0, 5.4s ID 8-27: * 15 7 164 P-3m1 7.38 6i 6i 2d 1b , vol=370.1 ų 0.796, -4.800, 0.037, 0.097 73.212, 0.442, 11.544, -30.9, 5.5s ID 9-30: * 15 7 164 P-3m1 7.38 6i 6i 2d 1b , vol=370.1 ų nan, -1.870, 0.000, 0.000 [Pair 2/42] vol=370.1 ų, spg=147, dims= 10.799 3.664: 1 WP choices. WP #1: spg=147, count=13, dof=7, n_wps=4, wyckoff=[['6g'], ['6g', '2d'], ['1b']] ID 10-1: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.991, -6.146, 0.003, 0.068 3.352, 0.999, 0.024, 0.2, 5.1s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 11-2: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.887, -5.798, 0.040, 0.080 [refine-failed] ID 12-3: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.991, -6.146, 0.002, 0.061 3.334, 0.999, 0.024, 0.2, 13.1s [best-energy-ok] ID 13-4: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.843, -5.794, 0.042, 0.097 65.153, 0.558, 9.143, -27.1, 16.9s ID 14-5: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.904, -5.754, 0.010, 0.081 56.135, 0.672, 6.787, -22.8, 2.7s ID 15-7: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.842, -5.793, 0.044, 0.097 65.453, 0.554, 9.227, -27.2, 15.9s ID 16-14: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.844, -5.819, 0.030, 0.093 73.976, 0.430, 11.786, -31.3, 24.2s ID 17-15: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.991, -6.146, 0.003, 0.087 3.334, 0.999, 0.024, 0.2, 4.4s ID 18-16: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.773, -5.692, 0.022, 0.073 66.131, 0.544, 9.419, -27.5, 5.0s ID 19-17: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.991, -6.146, 0.003, 0.086 3.333, 0.999, 0.024, 0.2, 4.2s [best-energy-ok] ID 20-18: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.929, -5.485, 0.032, 0.093 54.549, 0.690, 6.409, -22.1, 2.5s ID 21-19: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.991, -6.146, 0.003, 0.058 3.335, 0.999, 0.024, 0.2, 4.4s ID 22-20: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.910, -5.763, 0.026, 0.061 54.904, 0.686, 6.492, -22.2, 2.4s ID 23-22: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.898, -5.804, 0.038, 0.076 60.195, 0.622, 7.804, -24.7, 59.3s ID 24-23: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.844, -5.794, 0.043, 0.039 65.243, 0.556, 9.168, -27.1, 8.9s ID 25-24: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.700, -5.586, 0.063, 0.371 ID 26-25: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.803, -5.408, 0.013, 0.080 73.386, 0.439, 11.599, -31.0, 1.9s ID 27-26: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.626, -5.325, 0.034, 0.099 ID 28-27: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.991, -6.146, 0.003, 0.097 3.363, 0.999, 0.024, 0.1, 5.7s ID 29-29: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.851, -5.792, 0.041, 0.089 63.780, 0.576, 8.761, -26.4, 13.6s ID 30-30: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.991, -6.146, 0.002, 0.080 3.357, 0.999, 0.024, 0.2, 4.3s ID 31-31: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.847, -5.820, 0.031, 0.074 73.988, 0.430, 11.790, -31.3, 19.4s ID 32-32: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.890, -5.793, 0.036, 0.057 61.764, 0.602, 8.216, -25.4, 19.6s ID 33-33: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.908, -5.763, 0.027, 0.077 55.285, 0.682, 6.583, -22.4, 2.9s ID 34-35: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.844, -5.794, 0.043, 0.088 65.249, 0.556, 9.170, -27.1, 14.1s ID 35-36: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.847, -5.820, 0.028, 0.089 73.840, 0.432, 11.743, -31.2, 23.9s ID 36-37: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.908, -5.763, 0.027, 0.073 55.688, 0.677, 6.679, -22.6, 3.4s ID 37-38: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.670, -5.733, 0.030, 0.072 ID 38-39: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.902, -5.501, 0.033, 0.076 59.093, 0.636, 7.521, -24.2, 8.7s ID 39-40: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.909, -5.763, 0.025, 0.074 55.195, 0.683, 6.561, -22.4, 2.5s ID 40-41: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.991, -6.146, 0.001, 0.072 3.367, 0.999, 0.024, 0.1, 7.0s Refinement failed; continuing search without refined metrics. ID 41-42: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.895, -5.800, 0.038, 0.055 [refine-failed] ID 42-43: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.848, -5.821, 0.030, 0.073 73.661, 0.435, 11.686, -31.1, 22.1s ID 43-46: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.849, -5.819, 0.031, 0.092 73.573, 0.436, 11.658, -31.1, 14.8s ID 44-48: * 15 9 147 P-3 7.38 6g 6g 2d 1b , vol=370.1 ų 0.907, -5.763, 0.028, 0.092 56.007, 0.673, 6.756, -22.7, 8.7s Metrics: Wr=3.3333, R2=0.9988, Chi2=0.0239, score=0.1602, accepted=True, E=-6.1461, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.3333, R2=0.9988, Chi2=0.0239 Best structure saved to 0510/cifs/Match_Nb6Te8Zn_147.cif Accepted solution: spg=147, Wr=3.3333, R2=0.9988, Chi2=0.0239, score=0.1602, E=-6.1461, dE=0.0001, Good fit found early: spg=147, R2=0.9988, Chi2=0.0239, dE_global=0.0001. Stopping search after pair 2/42 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 41.7s 2) Structure inference: 35m 19.2s Total: 44m 00.9s Best solution: spg=147, Wr=3.3333, R2=0.9988, Chi2=0.0239, score=0.1602, E=-6.1461, dE=0.0001, Return best result in spg=147. Best inferred-SG score observed: 0.1602