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NbTe4_124
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNbTe4
Crystal Systemtetragonal
Input SG124
Solved SG124
R20.9985
Chi20.0154
Rwp/Wr3.7834
Statusaccepted
Valid Structures11
Candidates331
Total Time10m 07.4s
Search Details
Phase 1 SGs131
Phase 2 Pairs276
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
207 1 58 1338.7 0.0323 184 17 1.686 13.940 13.235 7.256 208 1 65 1445.5 0.0352 112 25 1.701 13.373 13.235 8.167 209 1 58 1178.9 0.0346 166 21 1.708 13.273 8.190 10.845 210 1 58 1178.9 0.0346 166 21 1.708 8.190 13.273 10.845 211 1 58 1178.9 0.0346 170 21 1.729 13.273 10.845 8.190 212 1 58 1178.9 0.0346 170 21 1.729 10.845 13.273 8.190 213 1 74 1453.9 0.0337 129 23 1.729 7.219 6.785 29.684 214 1 74 1453.9 0.0337 129 23 1.729 6.785 7.219 29.684 215 1 58 1406.8 0.0340 174 18 1.763 7.356 12.653 15.114 216 1 58 1406.8 0.0340 174 18 1.763 12.653 7.356 15.114 217 1 44 1125.8 0.0575 130 20 1.769 13.286 16.943 5.001 218 1 58 1406.8 0.0340 180 18 1.793 7.356 15.114 12.653 219 1 58 1406.8 0.0340 180 18 1.793 15.114 7.356 12.653 220 1 62 1406.8 0.0340 180 18 1.793 7.356 12.653 15.114 221 2 13 587.3 0.0405 302 23 1.808 5.343 7.389 20.111 47.700 222 2 13 507.9 0.0475 284 25 1.810 8.045 16.393 4.681 55.340 223 1 58 1475.8 0.0288 174 21 1.819 7.815 12.440 15.180 224 1 58 1475.8 0.0288 174 21 1.819 12.440 7.815 15.180 225 1 58 1406.8 0.0340 190 18 1.842 15.114 12.653 7.356 226 1 58 1406.8 0.0340 190 18 1.842 12.653 15.114 7.356 227 1 62 1406.8 0.0340 190 18 1.842 12.653 7.356 15.114 228 1 58 1475.8 0.0288 180 21 1.850 7.815 15.180 12.440 229 1 58 1475.8 0.0288 180 21 1.850 15.180 7.815 12.440 230 1 56 1178.9 0.0310 155 30 1.875 13.273 10.845 8.190 231 1 56 1178.9 0.0310 155 30 1.875 10.845 13.273 8.190 232 2 13 507.9 0.0476 284 27 1.880 4.681 16.393 8.045 55.340 233 1 56 1439.9 0.0198 205 27 1.891 4.756 26.470 11.439 234 1 56 1439.9 0.0198 205 27 1.891 26.470 4.756 11.439 235 1 56 1392.3 0.0231 175 29 1.893 13.235 16.987 6.193 236 1 56 1392.3 0.0231 175 29 1.893 16.987 13.235 6.193 237 1 58 1475.8 0.0288 190 21 1.901 15.180 12.440 7.815 238 1 58 1475.8 0.0288 190 21 1.901 12.440 15.180 7.815 239 1 44 1125.8 0.0575 155 20 1.931 16.943 5.001 13.286 240 1 84 1434.1 0.0240 172 30 1.966 9.359 16.375 241 1 58 1439.9 0.0303 194 22 1.980 4.756 11.439 26.470 242 1 58 1439.9 0.0303 194 22 1.980 11.439 4.756 26.470 243 1 84 1431.4 0.0238 188 29 2.014 13.239 8.167 244 1 58 1125.8 0.0575 172 20 2.034 5.001 13.286 16.943 245 1 58 1125.8 0.0575 172 20 2.034 13.286 5.001 16.943 246 1 58 1125.8 0.0575 178 20 2.070 5.001 16.943 13.286 247 1 58 1125.8 0.0575 178 20 2.070 16.943 5.001 13.286 248 1 65 1220.3 0.1015 89 24 2.086 6.970 13.235 13.229 249 1 65 1220.3 0.1015 89 24 2.086 13.235 6.970 13.229 250 1 44 1125.8 0.0575 185 20 2.110 13.286 5.001 16.943 251 1 58 1392.3 0.0393 178 23 2.113 6.193 13.235 16.987 252 1 58 1392.3 0.0393 178 23 2.113 13.235 6.193 16.987 253 1 58 1453.9 0.0337 194 23 2.120 7.219 6.785 29.684 254 1 58 1453.9 0.0337 194 23 2.120 6.785 7.219 29.684 255 1 58 1439.9 0.0303 224 22 2.127 4.756 26.470 11.439 256 1 58 1439.9 0.0303 224 22 2.127 26.470 4.756 11.439 257 1 62 1439.9 0.0303 224 22 2.127 4.756 11.439 26.470 258 1 58 1392.3 0.0393 184 23 2.148 6.193 16.987 13.235 259 1 58 1392.3 0.0393 184 23 2.148 16.987 6.193 13.235 260 1 62 1392.3 0.0393 184 23 2.148 6.193 13.235 16.987 261 1 58 1125.8 0.0575 194 20 2.161 13.286 16.943 5.001 262 1 58 1125.8 0.0575 194 20 2.161 16.943 13.286 5.001 263 1 58 1439.9 0.0303 238 22 2.193 26.470 11.439 4.756 264 1 58 1439.9 0.0303 238 22 2.193 11.439 26.470 4.756 265 1 62 1439.9 0.0303 238 22 2.193 11.439 4.756 26.470 266 1 58 1392.3 0.0393 198 23 2.229 13.235 16.987 6.193 267 1 58 1392.3 0.0393 198 23 2.229 16.987 13.235 6.193 268 1 62 1392.3 0.0393 198 23 2.229 13.235 6.193 16.987 269 1 44 1125.8 0.0575 210 20 2.248 5.001 16.943 13.286 270 1 44 1125.8 0.0575 225 20 2.327 5.001 13.286 16.943 271 1 58 1453.9 0.0337 238 23 2.349 29.684 6.785 7.219 272 1 58 1453.9 0.0337 238 23 2.349 6.785 29.684 7.219 273 1 62 1453.9 0.0337 238 23 2.349 6.785 7.219 29.684 274 1 58 1453.9 0.0337 240 23 2.358 29.684 7.219 6.785 275 1 58 1453.9 0.0337 240 23 2.358 7.219 29.684 6.785 276 1 62 1453.9 0.0337 240 23 2.358 7.219 6.785 29.684 [Pair 1/276] vol=304.9 ų, spg=124, dims= 6.614 6.970: 1 WP choices. WP #1: spg=124, count=3, dof=2, n_wps=2, wyckoff=[['2a'], ['8m']] ID 1-2: * 10 4 124 P4/mcc 6.57 2a 8m , vol=304.9 ų 0.469, -3.686, 0.193, 0.059 ID 2-3: * 10 4 124 P4/mcc 6.57 2a 8m , vol=304.9 ų 0.324, -4.754, 0.003, 0.054 ID 3-4: * 10 4 124 P4/mcc 6.57 2a 8m , vol=304.9 ų 0.331, -4.753, 0.009, 0.062 ID 4-5: * 10 4 124 P4/mcc 6.57 2a 8m , vol=304.9 ų 0.988, -4.854, 0.006, 0.093 3.783, 0.999, 0.015, -0.0, 8.8s [best-energy-ok] ID 5-6: * 10 4 124 P4/mcc 6.57 2a 8m , vol=304.9 ų 0.367, -3.119, 0.065, 0.032 ID 6-7: * 10 4 124 P4/mcc 6.57 2a 8m , vol=304.9 ų 0.469, -3.686, 0.193, 0.089 ID 7-8: * 10 4 124 P4/mcc 6.57 2a 8m , vol=304.9 ų 0.324, -4.754, 0.003, 0.054 ID 8-9: * 10 4 124 P4/mcc 6.57 2a 8m , vol=304.9 ų 0.367, -3.119, 0.065, 0.056 ID 9-10: * 10 4 124 P4/mcc 6.57 2a 8m , vol=304.9 ų 0.469, -3.686, 0.193, 0.089 ID 10-11: * 10 4 124 P4/mcc 6.57 2a 8m , vol=304.9 ų 0.331, -4.753, 0.009, 0.062 ID 11-12: * 10 4 124 P4/mcc 6.57 2a 8m , vol=304.9 ų 0.367, -3.119, 0.065, 0.056 Metrics: Wr=3.7834, R2=0.9985, Chi2=0.0154, score=-0.0186, accepted=True, E=-4.8541, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7834, R2=0.9985, Chi2=0.0154 Best structure saved to 0510/cifs/Match_NbTe4_124.cif Accepted solution: spg=124, Wr=3.7834, R2=0.9985, Chi2=0.0154, score=-0.0186, E=-4.8541, dE=0.0000, Good fit found early: spg=124, R2=0.9985, Chi2=0.0154, dE_global=0.0000. Stopping search after pair 1/276 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 56.4s 2) Structure inference: 1m 11.1s Total: 10m 07.4s Best solution: spg=124, Wr=3.7834, R2=0.9985, Chi2=0.0154, score=-0.0186, E=-4.8541, dE=0.0000, Return best result in spg=124. Best inferred-SG score observed: -0.0186