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Co4N_221
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCo4N
Crystal Systemcubic
Input SG221
Solved SG221
R20.9981
Chi20.0203
Rwp/Wr4.3134
Statusaccepted
Valid Structures10
Candidates376
Total Time10m 32.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs269
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
245 1 194 188.8 0.1424 14 18 3.378 4.622 10.204 246 1 148 1086.5 0.0010 160 15 3.439 13.943 6.454 247 1 194 278.5 0.0236 32 27 3.672 6.572 7.445 248 1 194 206.9 0.1642 11 23 3.731 7.453 4.302 249 1 119 998.8 0.0010 176 17 3.748 14.909 4.494 250 1 162 278.5 0.0236 51 27 4.635 6.572 7.445 251 1 119 1096.3 0.0028 186 16 5.794 15.813 4.384 252 1 194 318.7 0.0798 40 20 6.187 4.968 14.909 253 1 194 318.6 0.0890 32 30 7.023 8.605 4.968 254 1 167 881.8 0.0334 52 15 7.229 11.234 8.068 255 1 194 353.4 0.0849 35 28 7.344 9.936 4.134 256 1 166 551.5 0.1039 40 13 7.386 8.602 8.607 257 1 162 318.7 0.0798 62 20 7.703 4.968 14.909 258 1 167 755.1 0.0555 46 15 7.709 9.244 10.204 259 1 162 318.6 0.0896 54 26 8.536 9.936 3.726 260 1 88 414.0 0.0981 82 12 8.630 4.302 22.363 261 1 148 551.5 0.1039 56 13 8.739 8.602 8.607 262 1 162 318.6 0.0890 52 30 8.952 8.605 4.968 263 1 88 410.7 0.1983 67 14 11.057 4.847 17.480 264 1 194 931.2 0.0261 170 15 12.174 22.358 2.151 265 1 148 881.8 0.0334 150 15 12.277 11.234 8.068 266 1 148 755.1 0.0555 140 15 13.449 9.244 10.204 267 1 194 823.5 0.0375 129 25 14.697 15.514 3.951 268 1 167 1090.8 0.2326 58 15 18.458 13.607 6.803 269 1 148 1090.8 0.2326 160 15 30.657 13.607 6.803 [Pair 1/269] vol=84.4 ų, spg=71, dims= 7.453 4.301 2.634: 3 WP choices. WP #1: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4h'], ['2a']] WP #2: spg=71, count=3, dof=2, n_wps=2, wyckoff=[['8l'], ['2a']] WP #3: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4i'], ['2d']] [Pair 2/269] vol=51.7 ų, spg=221, dims= 3.725: 2 WP choices. WP #1: spg=221, count=1, dof=0, n_wps=3, wyckoff=[['3d', '1b'], ['1a']] ID 1-1: * 5 1 221 Pm-3m 8.02 3d 1b 1a , vol=51.7 ų 0.938, -7.264, 0.002, 0.000 4.313, 0.998, 0.020, -0.2, 8.6s [best-energy-ok] Metrics: Wr=4.3134, R2=0.9981, Chi2=0.0203, score=-0.2323, accepted=True, E=-7.2643, dE=0.0000 Final refinement results: Wr=4.3134, R2=0.9981, Chi2=0.0203 Best structure saved to 0510/cifs/Match_Co4N_221.cif Accepted solution: spg=221, Wr=4.3134, R2=0.9981, Chi2=0.0203, score=-0.2323, E=-7.2643, dE=0.0000, Good fit found for spg=221, but skipping early stop because only 1 structures have been explored WP #2: spg=221, count=1, dof=0, n_wps=3, wyckoff=[['3d', '1a'], ['1b']] Accepted solution: spg=221, Wr=4.3134, R2=0.9981, Chi2=0.0203, score=-0.2323, E=-7.2643, dE=0.0000, Good fit found for spg=221, but skipping early stop because only 1 structures have been explored [Pair 3/269] vol=84.4 ų, spg=71, dims= 7.453 2.634 4.301: 3 WP choices. WP #1: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4i'], ['2d']] WP #2: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4h'], ['2a']] WP #3: spg=71, count=3, dof=2, n_wps=2, wyckoff=[['8l'], ['2a']] [Pair 4/269] vol=84.4 ų, spg=71, dims= 4.301 7.453 2.634: 3 WP choices. WP #1: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4h'], ['2a']] WP #2: spg=71, count=3, dof=2, n_wps=2, wyckoff=[['8l'], ['2a']] WP #3: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4i'], ['2d']] [Pair 5/269] vol=84.4 ų, spg=71, dims= 2.634 7.453 4.301: 3 WP choices. WP #1: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4h'], ['2a']] WP #2: spg=71, count=3, dof=2, n_wps=2, wyckoff=[['8l'], ['2a']] WP #3: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4i'], ['2d']] [Pair 6/269] vol=84.4 ų, spg=71, dims= 4.301 2.634 7.453: 3 WP choices. WP #1: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4i'], ['2d']] ID 2-3: * 10 5 71 Immm 9.82 4j 4i 2d , vol=84.4 ų 0.616, -3.581, 0.116, 0.256 75.250, 0.413, 6.184, -30.7, 5.6s ID 3-8: * 10 5 71 Immm 9.82 4j 4i 2d , vol=84.4 ų 0.616, -3.581, 0.116, 0.256 75.250, 0.413, 6.184, -30.7, 5.7s ID 4-11: * 10 5 71 Immm 9.82 4j 4i 2d , vol=84.4 ų 0.634, -5.516, 0.280, 0.079 72.961, 0.448, 5.814, -29.7, 12.3s ID 5-12: * 10 5 71 Immm 9.82 4j 4i 2d , vol=84.4 ų 0.616, -3.581, 0.116, 0.256 75.250, 0.413, 6.184, -30.7, 5.5s ID 6-13: * 10 5 71 Immm 9.82 4j 4i 2d , vol=84.4 ų 0.464, -2.793, 0.037, 0.479 94.030, 0.083, 9.656, -39.4, 3.4s WP #2: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4h'], ['2a']] WP #3: spg=71, count=3, dof=2, n_wps=2, wyckoff=[['8l'], ['2a']] [Pair 7/269] vol=59.7 ų, spg=164, dims= 4.302 3.724: 1 WP choices. WP #1: spg=164, count=2, dof=2, n_wps=3, wyckoff=[['2d', '2d'], ['1a']] [Pair 8/269] vol=84.4 ų, spg=71, dims= 2.634 4.301 7.453: 3 WP choices. WP #1: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4i'], ['2d']] ID 7-11: * 10 5 71 Immm 9.82 4j 4i 2d , vol=84.4 ų 0.632, -5.516, 0.271, 0.060 77.220, 0.382, 6.512, -31.6, 6.8s ID 8-13: * 10 5 71 Immm 9.82 4j 4i 2d , vol=84.4 ų 0.451, -2.982, 0.044, 0.064 63.494, 0.582, 4.403, -25.4, 13.3s WP #2: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4h'], ['2a']] WP #3: spg=71, count=3, dof=2, n_wps=2, wyckoff=[['8l'], ['2a']] [Pair 9/269] vol=138.8 ų, spg=166, dims= 7.452 2.885: 1 WP choices. WP #1: spg=166, count=36, dof=2, n_wps=3, wyckoff=[['6c', '6c'], ['3a']] [Pair 10/269] vol=42.2 ų, spg=164, dims= 4.302 2.634: 1 WP choices. WP #1: spg=164, count=2, dof=2, n_wps=3, wyckoff=[['2d', '2d'], ['1a']] [Pair 11/269] vol=51.7 ų, spg=215, dims= 3.725: 1 WP choices. WP #1: spg=215, count=1, dof=1, n_wps=2, wyckoff=[['4e'], ['1a']] ID 9-1: * 5 2 215 P-43m 8.02 4e 1a , vol=51.7 ų 0.930, -6.931, 0.085, 0.035 6.678, 0.995, 0.049, -1.2, 4.4s ID 10-3: * 5 2 215 P-43m 8.02 4e 1a , vol=51.7 ų 0.930, -6.931, 0.085, 0.035 7.169, 0.995, 0.056, -1.4, 1.6s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 02.8s 2) Structure inference: 3m 29.2s Total: 10m 32.0s Best solution: spg=221, Wr=4.3134, R2=0.9981, Chi2=0.0203, score=-0.2323, E=-7.2643, dE=0.0000, Return best result in spg=221. Best inferred-SG score observed: -0.2323