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NiSc6Te2_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNiSc6Te2
Crystal Systemhexagonal
Input SG189
Solved SG150
R20.9978
Chi20.0632
Rwp/Wr4.6043
Statusaccepted
Valid Structures13
Candidates330
Total Time5m 54.2s
Search Details
Phase 1 SGs152
Phase 2 Pairs191
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
130 1 96 776.8 0.0221 133 20 1.706 13.496 4.265 131 1 41 763.5 0.0662 151 7 1.725 3.635 26.992 7.782 132 1 41 763.5 0.0662 151 7 1.725 26.992 3.635 7.782 133 2 42 763.5 0.0662 163 7 1.792 7.782 26.992 3.635 134 1 21 763.5 0.0662 169 7 1.825 7.782 3.635 26.992 135 1 41 763.5 0.0662 170 7 1.830 7.782 3.635 26.992 136 1 41 763.5 0.0662 170 7 1.830 3.635 7.782 26.992 137 1 163 893.9 0.0385 72 24 1.834 15.560 4.263 138 1 47 763.5 0.0662 180 7 1.883 7.782 3.635 26.992 139 1 47 763.5 0.0662 180 7 1.883 7.782 26.992 3.635 140 1 47 763.5 0.0662 180 7 1.883 3.635 7.782 26.992 141 1 47 763.5 0.0662 180 7 1.883 3.635 26.992 7.782 142 1 47 763.5 0.0662 180 7 1.883 26.992 7.782 3.635 143 1 47 763.5 0.0662 180 7 1.883 26.992 3.635 7.782 144 2 42 763.5 0.0662 207 7 2.020 3.635 26.992 7.782 145 1 38 763.5 0.0662 216 7 2.063 7.782 26.992 3.635 146 1 36 763.5 0.0662 217 7 2.068 7.782 3.635 26.992 147 1 36 763.5 0.0662 217 7 2.068 7.782 26.992 3.635 148 4 64 763.5 0.0662 228 7 2.120 7.782 3.635 26.992 149 4 64 763.5 0.0662 228 7 2.120 26.992 3.635 7.782 150 1 36 763.5 0.0662 237 7 2.161 3.635 7.782 26.992 151 1 36 763.5 0.0662 237 7 2.161 3.635 26.992 7.782 152 1 114 872.1 0.0441 117 19 2.181 7.476 15.604 153 4 64 763.5 0.0662 244 7 2.193 3.635 7.782 26.992 154 4 64 763.5 0.0662 244 7 2.193 26.992 7.782 3.635 155 1 38 763.5 0.0662 248 7 2.211 3.635 26.992 7.782 156 1 58 763.5 0.0662 261 7 2.268 3.635 26.992 7.782 157 1 58 763.5 0.0662 261 7 2.268 26.992 3.635 7.782 158 1 55 763.5 0.0662 261 7 2.268 3.635 26.992 7.782 159 1 55 763.5 0.0662 261 7 2.268 26.992 3.635 7.782 160 1 38 763.5 0.0662 262 7 2.272 7.782 3.635 26.992 161 2 60 763.5 0.0662 264 7 2.281 7.782 3.635 26.992 162 2 60 763.5 0.0662 264 7 2.281 26.992 3.635 7.782 163 2 60 763.5 0.0662 280 7 2.349 3.635 7.782 26.992 164 2 60 763.5 0.0662 280 7 2.349 26.992 7.782 3.635 165 1 38 763.5 0.0662 286 7 2.374 3.635 7.782 26.992 166 1 58 763.5 0.0662 297 7 2.419 7.782 26.992 3.635 167 1 58 763.5 0.0662 297 7 2.419 26.992 7.782 3.635 168 1 55 763.5 0.0662 297 7 2.419 7.782 26.992 3.635 169 1 55 763.5 0.0662 297 7 2.419 26.992 7.782 3.635 170 2 42 763.5 0.0662 301 7 2.435 7.782 3.635 26.992 171 5 63 763.5 0.0662 310 7 2.471 26.992 3.635 7.782 172 1 86 872.1 0.0421 116 26 2.478 7.476 15.604 173 4 64 763.5 0.0662 320 7 2.511 7.782 26.992 3.635 174 4 64 763.5 0.0662 320 7 2.511 3.635 26.992 7.782 175 2 42 763.5 0.0662 321 7 2.515 3.635 7.782 26.992 176 5 63 763.5 0.0662 329 7 2.546 7.782 3.635 26.992 177 1 96 872.1 0.0421 123 26 2.551 7.476 15.604 178 2 60 763.5 0.0662 356 7 2.648 7.782 26.992 3.635 179 2 60 763.5 0.0662 356 7 2.648 3.635 26.992 7.782 180 1 83 928.1 0.0193 260 24 2.692 13.496 5.096 181 1 163 1266.6 0.0259 126 29 2.698 15.565 6.037 182 5 63 763.5 0.0662 374 7 2.715 26.992 7.782 3.635 183 5 63 763.5 0.0662 397 7 2.797 3.635 7.782 26.992 184 5 62 763.5 0.0662 584 7 3.392 7.782 26.992 3.635 185 5 62 763.5 0.0662 584 7 3.392 3.635 26.992 7.782 186 5 63 763.5 0.0662 697 7 3.706 7.782 26.992 3.635 187 5 63 763.5 0.0662 701 7 3.716 3.635 26.992 7.782 188 5 62 763.5 0.0662 1078 7 4.609 3.635 7.782 26.992 189 5 62 763.5 0.0662 1078 7 4.609 26.992 7.782 3.635 190 5 62 763.5 0.0662 1182 7 4.826 7.782 3.635 26.992 191 5 62 763.5 0.0662 1182 7 4.826 26.992 3.635 7.782 [Pair 1/191] vol=196.2 ų, spg=191, dims= 7.785 3.739: 1 WP choices. WP #1: spg=191, count=4, dof=2, n_wps=4, wyckoff=[['1a'], ['4h', '2d'], ['2e']] [Pair 2/191] vol=196.2 ų, spg=187, dims= 7.785 3.739: 1 WP choices. WP #1: spg=187, count=1, dof=4, n_wps=5, wyckoff=[['1e'], ['2i', '2i', '2h'], ['2h']] [Pair 3/191] vol=196.2 ų, spg=150, dims= 7.785 3.739: 1 WP choices. WP #1: spg=150, count=1, dof=3, n_wps=4, wyckoff=[['1a'], ['3f', '3e'], ['2d']] ID 1-1: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.807, -5.872, 0.024, 0.099 57.929, 0.648, 9.996, -24.2, 7.8s [best-energy-ok] ID 2-3: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.983, -6.260, 0.001, 0.082 18.026, 0.966, 0.968, -6.0, 2.4s [best-energy-ok] ID 3-4: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.983, -6.259, 0.003, 0.186 4.604, 0.998, 0.063, -0.4, 2.8s [best-energy-ok] ID 4-5: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.796, -5.873, 0.026, 0.036 58.125, 0.645, 10.064, -24.3, 1.6s ID 5-6: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.801, -5.873, 0.025, 0.105 57.599, 0.652, 9.883, -24.0, 1.2s ID 6-8: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.983, -6.260, 0.001, 0.082 16.284, 0.972, 0.790, -5.2, 2.3s ID 7-9: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.833, -5.858, 0.041, 0.072 52.618, 0.709, 8.248, -21.6, 1.3s ID 8-11: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.732, -3.843, 0.159, 0.067 ID 9-12: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.982, -6.261, 0.002, 0.089 4.632, 0.998, 0.064, -0.4, 2.8s ID 10-13: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.982, -6.261, 0.001, 0.042 4.993, 0.997, 0.074, -0.5, 2.8s ID 11-14: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.790, -5.872, 0.027, 0.095 58.760, 0.638, 10.285, -24.6, 1.4s ID 12-15: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.982, -6.261, 0.001, 0.094 10.424, 0.989, 0.324, -2.8, 2.2s ID 13-17: * 9 5 150 P321 4.94 1a 3f 3e 2d , vol=196.2 ų 0.833, -5.858, 0.041, 0.072 52.356, 0.712, 8.166, -21.5, 1.7s Metrics: Wr=4.6043, R2=0.9978, Chi2=0.0632, score=-0.3577, accepted=True, E=-6.2588, dE=0.0020 Early stop: excellent solution found. Final refinement results: Wr=4.6043, R2=0.9978, Chi2=0.0632 Best structure saved to 0510/cifs/Match_NiSc6Te2_150.cif Accepted solution: spg=150, Wr=4.6043, R2=0.9978, Chi2=0.0632, score=-0.3577, E=-6.2588, dE=0.0020, Good fit found early: spg=150, R2=0.9978, Chi2=0.0632, dE_global=0.0020. Stopping search after pair 3/191 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 53.1s 2) Structure inference: 2m 01.1s Total: 5m 54.2s Best solution: spg=150, Wr=4.6043, R2=0.9978, Chi2=0.0632, score=-0.3577, E=-6.2588, dE=0.0020, Return best result in spg=150. Best inferred-SG score observed: -0.3577