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InNb6Se8_174
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaInNb6Se8
Crystal Systemhexagonal
Input SG174
Solved SG147
R20.9933
Chi20.1103
Rwp/Wr8.0404
Statusaccepted
Valid Structures47
Candidates58
Total Time42m 32.1s
Search Details
Phase 1 SGs144
Phase 2 Pairs53
Refined Structures37
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
23 1 53 631.2 0.0001 141 20 0.068 3.501 10.200 17.672 24 1 59 631.1 0.0002 147 14 0.073 7.003 17.670 5.100 25 1 59 631.1 0.0002 132 14 0.074 7.003 10.200 8.835 26 1 59 631.2 0.0001 213 19 0.075 3.501 10.200 17.672 27 1 59 631.2 0.0001 192 20 0.078 3.501 17.672 10.200 28 1 60 1262.3 0.0001 248 14 0.096 17.672 10.200 7.003 29 1 60 1262.3 0.0001 255 14 0.097 10.200 17.672 7.003 30 2 12 632.0 0.0009 255 5 0.114 22.577 10.196 3.501 51.640 31 1 190 1262.0 0.0002 162 20 0.136 10.200 14.006 32 1 60 1262.3 0.0002 245 21 0.150 17.672 7.003 10.200 33 1 60 1262.3 0.0002 248 21 0.151 7.003 10.200 17.672 34 1 60 1262.3 0.0002 245 22 0.154 10.200 7.003 17.672 35 2 12 633.6 0.0021 186 7 0.156 12.364 17.755 3.499 55.590 36 1 60 1262.3 0.0002 255 23 0.160 7.003 17.672 10.200 37 1 190 1262.0 0.0002 249 18 0.169 20.400 3.501 38 2 12 637.7 0.0023 228 7 0.182 19.214 10.196 3.509 68.080 39 2 12 627.6 0.0160 246 8 0.430 20.272 7.007 5.089 60.230 40 1 190 1374.5 0.0037 165 21 0.454 10.200 15.255 41 1 190 1375.9 0.0034 219 20 0.495 17.649 5.101 42 2 12 602.4 0.0648 222 8 0.701 19.459 8.835 3.506 87.720 43 1 53 617.1 0.0938 93 16 0.732 9.645 8.877 7.207 44 1 53 617.1 0.0938 99 16 0.755 7.207 8.877 9.645 45 1 59 617.1 0.0938 114 16 0.810 9.645 7.207 8.877 46 1 59 617.1 0.0938 126 16 0.851 7.207 9.645 8.877 47 1 60 1234.0 0.0100 240 27 0.871 7.212 9.683 17.671 48 1 60 1230.8 0.0125 238 27 0.948 17.671 7.189 9.689 49 1 60 1230.8 0.0136 238 27 0.979 9.689 7.189 17.671 50 1 60 1234.0 0.0139 240 29 1.028 17.671 9.683 7.212 51 1 60 1230.8 0.0136 248 29 1.036 7.189 17.671 9.689 52 1 60 1398.0 0.0203 244 21 1.100 11.435 6.920 17.666 53 1 60 1398.0 0.0203 249 21 1.111 6.920 11.435 17.666 [Pair 1/53] vol=315.5 ų, spg=164, dims= 10.200 3.501: 1 WP choices. WP #1: spg=164, count=2, dof=5, n_wps=4, wyckoff=[['1b'], ['6i'], ['6i', '2d']] ID 1-5: * 15 7 164 P-3m1 6.86 1b 6i 6i 2d , vol=315.5 ų 0.697, -6.020, 0.091, 0.074 ID 2-12: * 15 7 164 P-3m1 6.86 1b 6i 6i 2d , vol=315.5 ų 0.855, -5.529, 0.026, 0.093 64.542, 0.566, 7.108, -26.4, 8.7s ID 3-14: * 15 7 164 P-3m1 6.86 1b 6i 6i 2d , vol=315.5 ų 0.805, -5.621, 0.122, 0.281 70.263, 0.486, 8.424, -29.1, 8.5s ID 4-15: * 15 7 164 P-3m1 6.86 1b 6i 6i 2d , vol=315.5 ų 0.686, -5.551, 0.154, 0.094 ID 5-16: * 15 7 164 P-3m1 6.86 1b 6i 6i 2d , vol=315.5 ų 0.697, -6.020, 0.092, 0.054 ID 6-20: * 15 7 164 P-3m1 6.86 1b 6i 6i 2d , vol=315.5 ų 0.713, -5.674, 0.126, 0.089 77.794, 0.370, 10.327, -32.6, 7.1s ID 7-22: * 15 7 164 P-3m1 6.86 1b 6i 6i 2d , vol=315.5 ų 0.853, -5.529, 0.029, 0.140 64.782, 0.563, 7.161, -26.5, 1.8s ID 8-23: * 15 7 164 P-3m1 6.86 1b 6i 6i 2d , vol=315.5 ų 0.854, -5.528, 0.027, 0.197 64.591, 0.565, 7.119, -26.4, 1.9s ID 9-27: * 15 7 164 P-3m1 6.86 1b 6i 6i 2d , vol=315.5 ų 0.860, -5.519, 0.032, 0.397 63.407, 0.581, 6.861, -25.9, 1.8s ID 10-30: * 15 7 164 P-3m1 6.86 1b 6i 6i 2d , vol=315.5 ų nan, -1.876, 0.000, 0.000 [Pair 2/53] vol=315.5 ų, spg=147, dims= 10.200 3.501: 1 WP choices. WP #1: spg=147, count=13, dof=7, n_wps=4, wyckoff=[['1b'], ['6g'], ['6g', '2d']] ID 11-1: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.986, -6.862, 0.001, 0.090 8.067, 0.993, 0.111, -1.8, 4.8s [best-energy-ok] ID 12-2: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.939, -6.276, 0.010, 0.090 28.021, 0.918, 1.340, -10.1, 6.6s ID 13-3: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.986, -6.862, 0.000, 0.061 8.058, 0.993, 0.111, -1.8, 4.2s [best-energy-ok] ID 14-4: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.874, -6.254, 0.028, 0.059 50.989, 0.729, 4.436, -20.2, 7.3s ID 15-5: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.986, -6.861, 0.004, 0.161 8.052, 0.993, 0.111, -1.8, 4.5s [best-energy-ok] ID 16-7: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.863, -6.254, 0.029, 0.075 52.833, 0.709, 4.763, -21.0, 8.6s ID 17-12: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.537, -6.521, 0.002, 0.098 ID 18-13: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.986, -6.862, 0.000, 0.044 8.060, 0.993, 0.111, -1.8, 4.3s ID 19-14: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.880, -6.417, 0.010, 0.061 68.576, 0.510, 8.025, -28.3, 4.1s ID 20-15: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.986, -6.862, 0.001, 0.078 8.066, 0.993, 0.111, -1.8, 3.7s ID 21-16: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.496, -6.480, 0.014, 0.067 ID 22-17: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.986, -6.862, 0.002, 0.084 8.040, 0.993, 0.110, -1.7, 3.8s [best-energy-ok] ID 23-18: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.448, -6.105, 0.009, 0.095 ID 24-19: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.986, -6.862, 0.000, 0.089 8.048, 0.993, 0.111, -1.8, 3.3s ID 25-20: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.944, -6.423, 0.043, 0.065 51.085, 0.728, 4.453, -20.2, 2.0s ID 26-22: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.937, -6.275, 0.013, 0.091 28.984, 0.913, 1.434, -10.5, 4.9s ID 27-23: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.847, -6.292, 0.027, 0.349 62.102, 0.598, 6.581, -25.3, 2.3s ID 28-24: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.630, -6.344, 0.077, 0.076 ID 29-25: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.791, -5.951, 0.052, 0.089 67.330, 0.528, 7.736, -27.7, 7.6s ID 30-26: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.670, -6.109, 0.017, 0.073 ID 31-27: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.986, -6.862, 0.001, 0.051 8.063, 0.993, 0.111, -1.8, 3.8s ID 32-29: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.880, -6.417, 0.008, 0.070 68.045, 0.518, 7.901, -28.0, 3.5s ID 33-30: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.914, -6.265, 0.018, 0.087 52.279, 0.715, 4.664, -20.8, 2.6s ID 34-31: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.878, -6.417, 0.008, 0.064 68.968, 0.505, 8.117, -28.5, 4.6s ID 35-32: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.986, -6.862, 0.002, 0.085 8.051, 0.993, 0.111, -1.8, 3.8s ID 36-33: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.944, -6.423, 0.044, 0.048 51.512, 0.724, 4.528, -20.4, 2.4s ID 37-35: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.878, -6.254, 0.033, 0.134 52.291, 0.715, 4.666, -20.8, 10.8s ID 38-36: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.883, -6.417, 0.008, 0.073 68.268, 0.515, 7.953, -28.1, 4.1s ID 39-37: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.944, -6.423, 0.045, 0.074 50.874, 0.730, 4.416, -20.1, 2.6s ID 40-38: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.534, -6.522, 0.004, 0.069 ID 41-39: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.895, -6.234, 0.019, 0.084 58.611, 0.642, 5.862, -23.7, 9.1s ID 42-40: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.943, -6.422, 0.042, 0.077 52.127, 0.717, 4.637, -20.7, 1.5s ID 43-41: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.986, -6.862, 0.002, 0.077 8.068, 0.993, 0.111, -1.8, 3.9s ID 44-42: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.986, -6.862, 0.000, 0.082 8.061, 0.993, 0.111, -1.8, 3.7s ID 45-43: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.884, -6.417, 0.010, 0.070 68.142, 0.516, 7.924, -28.1, 3.5s ID 46-46: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.881, -6.417, 0.010, 0.083 67.920, 0.520, 7.872, -28.0, 4.0s ID 47-48: * 15 9 147 P-3 6.86 1b 6g 6g 2d , vol=315.5 ų 0.944, -6.422, 0.044, 0.084 51.236, 0.727, 4.480, -20.3, 2.7s Metrics: Wr=8.0404, R2=0.9933, Chi2=0.1103, score=-1.7483, accepted=True, E=-6.8617, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=8.0404, R2=0.9933, Chi2=0.1103 Best structure saved to 0510/cifs/Match_InNb6Se8_147.cif Accepted solution: spg=147, Wr=8.0404, R2=0.9933, Chi2=0.1103, score=-1.7483, E=-6.8617, dE=0.0003, Good fit found early: spg=147, R2=0.9933, Chi2=0.1103, dE_global=0.0003. Stopping search after pair 2/53 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 02.7s 2) Structure inference: 29m 29.3s Total: 42m 32.1s Best solution: spg=147, Wr=8.0404, R2=0.9933, Chi2=0.1103, score=-1.7483, E=-6.8617, dE=0.0003, Return best result in spg=147. Best inferred-SG score observed: -1.7483