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As2CsRu2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs2CsRu2
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9987
Chi20.026
Rwp/Wr3.6042
Statusaccepted
Valid Structures20
Candidates738
Total Time45m 41.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs320
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
285 4 64 1101.2 0.0216 390 11 2.088 14.800 17.556 4.238 286 2 25 438.6 0.0403 248 28 2.096 14.800 7.194 4.120 287 2 60 1065.4 0.0111 304 27 2.117 10.095 14.800 7.131 288 2 60 914.8 0.0281 280 17 2.192 14.800 4.115 15.019 289 2 25 520.8 0.0360 268 27 2.230 9.337 7.538 7.400 290 2 25 438.6 0.0403 284 28 2.243 4.120 14.800 7.194 291 2 25 520.8 0.0360 292 27 2.328 7.538 7.400 9.337 292 2 63 1101.2 0.0221 304 18 2.339 4.238 14.800 17.556 293 2 60 914.8 0.0281 320 17 2.344 4.115 14.800 15.019 294 2 60 1101.2 0.0221 336 18 2.459 4.238 14.800 17.556 295 2 60 1103.3 0.0163 296 27 2.482 9.392 14.800 7.938 296 4 64 1101.2 0.0362 338 12 2.487 14.800 4.238 17.556 297 2 25 438.6 0.0403 368 28 2.553 4.120 7.194 14.800 298 4 64 1101.2 0.0223 498 13 2.580 4.238 14.800 17.556 299 5 62 1017.0 0.0061 780 27 2.616 6.336 14.800 10.846 300 5 62 914.8 0.0094 870 20 2.697 4.115 15.019 14.800 301 5 62 438.6 0.0403 449 28 2.820 7.194 4.120 14.800 302 5 62 1017.0 0.0061 1020 28 3.044 14.800 6.336 10.846 303 5 62 1101.2 0.0077 890 25 3.068 4.238 17.556 14.800 304 2 60 1017.3 0.0355 268 29 3.208 14.800 5.419 12.684 305 5 62 1101.2 0.0053 1280 26 3.227 14.800 4.238 17.556 306 5 62 1101.2 0.0074 980 27 3.294 4.238 14.800 17.556 307 5 62 1065.4 0.0141 820 20 3.315 7.131 14.800 10.095 308 5 62 1065.4 0.0141 820 20 3.315 10.095 14.800 7.131 309 5 62 914.8 0.0094 1200 23 3.386 15.019 4.115 14.800 310 5 62 1065.4 0.0141 940 20 3.550 14.800 10.095 7.131 311 2 164 1001.5 0.0334 364 30 3.678 8.545 15.840 312 4 63 1384.4 0.0125 816 21 3.684 6.320 20.820 10.521 313 5 62 1065.4 0.0141 1030 20 3.716 14.800 7.131 10.095 314 5 62 1101.2 0.0116 980 25 3.795 17.556 14.800 4.238 315 5 62 914.8 0.0279 870 18 3.958 14.800 15.019 4.115 316 5 62 1101.2 0.0221 890 18 4.002 14.800 17.556 4.238 317 5 62 1017.0 0.0229 900 19 4.026 6.336 10.846 14.800 318 5 62 1017.0 0.0229 1020 19 4.286 10.846 6.336 14.800 319 5 62 1101.2 0.0221 1280 18 4.799 17.556 4.238 14.800 320 5 62 1103.3 0.0558 990 20 6.435 14.800 7.938 9.392 [Pair 1/320] vol=501.4 ų, spg=69, dims= 5.825 14.783 5.823: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 1-1: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.666, -2.274, 0.196, 0.291 ID 2-5: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.666, -2.274, 0.196, 0.291 WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] [Pair 2/320] vol=501.4 ų, spg=69, dims= 14.783 5.825 5.823: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 3-1: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.666, -2.274, 0.196, 0.291 ID 4-5: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.666, -2.274, 0.196, 0.291 WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] [Pair 3/320] vol=250.8 ų, spg=58, dims= 4.118 4.119 14.784: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['2d'], ['4g']] [Pair 4/320] vol=501.4 ų, spg=42, dims= 5.825 14.783 5.823: 1 WP choices. WP #1: spg=42, count=1, dof=5, n_wps=5, wyckoff=[['4a', '4a'], ['4a'], ['4a', '4a']] [Pair 5/320] vol=501.4 ų, spg=42, dims= 14.783 5.825 5.823: 1 WP choices. WP #1: spg=42, count=1, dof=5, n_wps=5, wyckoff=[['4a', '4a'], ['4a'], ['4a', '4a']] [Pair 6/320] vol=250.8 ų, spg=59, dims= 14.784 4.118 4.119: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['2a'], ['4e']] [Pair 7/320] vol=501.4 ų, spg=69, dims= 5.823 5.825 14.783: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 5-3: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.578, -5.817, 0.036, 0.003 ID 6-4: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.918, -5.724, 0.070, 0.081 20.721, 0.956, 0.859, -7.0, 10.6s [best-energy-ok] ID 7-5: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.918, -5.724, 0.073, 0.075 19.842, 0.959, 0.788, -6.7, 2.1s [best-energy-ok] ID 8-6: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.578, -5.817, 0.036, 0.009 ID 9-7: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.578, -5.817, 0.036, 0.009 ID 10-8: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.918, -5.724, 0.073, 0.075 19.842, 0.959, 0.788, -6.7, 2.5s [best-energy-ok] ID 11-11: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.918, -5.724, 0.070, 0.081 20.721, 0.956, 0.859, -7.0, 2.5s ID 12-12: * 20 4 69 Fmmm 6.42 8f 4a 8i , vol=501.4 ų 0.578, -5.817, 0.036, 0.003 Metrics: Wr=19.8416, R2=0.9592, Chi2=0.7879, score=-6.6554, accepted=False, E=-5.7244, dE=0.0926 Final refinement results: Wr=19.8416, R2=0.9592, Chi2=0.7879 Best structure saved to 0510/cifs/Match_As2CsRu2_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 13-3: * 20 4 69 Fmmm 6.42 8i 4a 8f , vol=501.4 ų 0.654, -5.632, 0.116, 0.097 ID 14-4: * 20 4 69 Fmmm 6.42 8i 4a 8f , vol=501.4 ų 0.983, -6.160, 0.008, 0.035 3.604, 0.999, 0.026, 0.1, 2.6s [best-energy-ok] ID 15-5: * 20 4 69 Fmmm 6.42 8i 4a 8f , vol=501.4 ų 0.983, -6.160, 0.009, 0.058 3.605, 0.999, 0.026, 0.1, 2.5s ID 16-6: * 20 4 69 Fmmm 6.42 8i 4a 8f , vol=501.4 ų 0.655, -5.632, 0.114, 0.070 ID 17-7: * 20 4 69 Fmmm 6.42 8i 4a 8f , vol=501.4 ų 0.655, -5.632, 0.114, 0.070 ID 18-8: * 20 4 69 Fmmm 6.42 8i 4a 8f , vol=501.4 ų 0.983, -6.160, 0.009, 0.058 3.605, 0.999, 0.026, 0.1, 2.5s ID 19-11: * 20 4 69 Fmmm 6.42 8i 4a 8f , vol=501.4 ų 0.983, -6.160, 0.008, 0.035 3.604, 0.999, 0.026, 0.1, 2.4s ID 20-12: * 20 4 69 Fmmm 6.42 8i 4a 8f , vol=501.4 ų 0.654, -5.632, 0.116, 0.097 Metrics: Wr=3.6042, R2=0.9987, Chi2=0.0260, score=0.0511, accepted=True, E=-6.1596, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6042, R2=0.9987, Chi2=0.0260 Best structure saved to 0510/cifs/Match_As2CsRu2_69.cif Accepted solution: spg=69, Wr=3.6042, R2=0.9987, Chi2=0.0260, score=0.0511, E=-6.1596, dE=0.0000, Good fit found early: spg=69, R2=0.9987, Chi2=0.0260, dE_global=0.0000. Stopping search after pair 7/320 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 00.7s 2) Structure inference: 33m 41.0s Total: 45m 41.6s Best solution: spg=69, Wr=3.6042, R2=0.9987, Chi2=0.0260, score=0.0511, E=-6.1596, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: 0.0511