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PrRbTe4_125
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPrRbTe4
Crystal Systemtetragonal
Input SG125
Solved SG125
R20.9987
Chi20.0211
Rwp/Wr3.5128
Statusaccepted
Valid Structures41
Candidates442
Total Time19m 17.0s
Search Details
Phase 1 SGs114
Phase 2 Pairs205
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
179 2 51 1180.7 0.0102 484 27 1.385 3.673 11.481 27.998 180 2 18 986.1 0.0150 498 25 1.443 3.772 9.352 27.952 181 5 62 986.1 0.0304 411 17 1.449 9.352 27.952 3.772 182 4 57 863.7 0.0306 502 16 1.459 4.676 29.611 6.238 183 2 51 1337.8 0.0220 352 20 1.480 11.158 6.993 17.144 184 8 13 1014.7 0.0073 1692 13 1.484 3.571 9.351 31.926 72.120 185 2 18 856.6 0.0281 310 30 1.491 8.663 16.663 5.934 186 7 14 962.3 0.0146 1476 9 1.508 3.536 28.677 10.694 62.540 187 2 18 856.6 0.0281 322 30 1.520 16.663 5.934 8.663 188 7 11 962.3 0.0146 1288 11 1.543 10.694 28.677 3.536 62.540 189 1 31 863.7 0.0275 396 26 1.564 6.238 4.676 29.611 190 2 18 863.7 0.0275 406 26 1.584 29.611 6.238 4.676 191 2 18 856.6 0.0281 354 30 1.594 8.663 5.934 16.663 192 6 5 826.4 0.0205 1128 12 1.594 12.107 14.013 6.306 50.570 193 2 51 1299.7 0.0344 282 21 1.599 14.041 9.898 9.352 194 2 51 1405.4 0.0267 424 16 1.621 9.352 6.476 23.205 195 13 12 826.4 0.0205 1170 12 1.623 12.107 14.013 6.306 50.570 196 2 51 1299.7 0.0344 292 21 1.627 9.898 14.041 9.352 197 2 51 1405.4 0.0267 430 16 1.633 6.476 9.352 23.205 198 7 14 962.3 0.0146 1476 11 1.652 10.694 28.677 3.536 62.540 199 5 62 986.1 0.0173 843 19 1.746 9.352 3.772 27.952 200 7 11 1014.7 0.0073 2084 15 1.760 3.571 9.351 31.926 72.120 201 4 57 986.1 0.0281 564 20 1.776 27.952 3.772 9.352 202 2 51 1163.3 0.0235 504 24 1.853 10.501 3.592 30.841 203 2 51 1163.3 0.0242 518 25 1.937 3.592 10.501 30.841 204 8 13 962.3 0.0144 1924 12 1.951 10.694 28.677 3.536 62.540 205 8 13 962.3 0.0144 1924 12 1.951 3.536 28.677 10.694 62.540 [Pair 1/205] vol=457.4 ų, spg=123, dims= 6.993 9.352: 1 WP choices. WP #1: spg=123, count=3, dof=2, n_wps=3, wyckoff=[['2e'], ['2f'], ['8s']] ID 1-4: * 12 4 123 P4/mmm 5.35 2e 2f 8s , vol=457.4 ų 0.508, -2.440, 0.140, 0.043 ID 2-5: * 12 4 123 P4/mmm 5.35 2e 2f 8s , vol=457.4 ų 0.508, -2.440, 0.139, 0.074 ID 3-8: * 12 4 123 P4/mmm 5.35 2e 2f 8s , vol=457.4 ų 0.509, -2.440, 0.139, 0.074 ID 4-11: * 12 4 123 P4/mmm 5.35 2e 2f 8s , vol=457.4 ų 0.508, -2.440, 0.140, 0.043 ID 5-13: * 12 4 123 P4/mmm 5.35 2e 2f 8s , vol=457.4 ų 0.507, -2.440, 0.139, 0.043 [Pair 2/205] vol=457.4 ų, spg=127, dims= 6.993 9.352: 2 WP choices. WP #1: spg=127, count=3, dof=2, n_wps=4, wyckoff=[['2c'], ['2a'], ['4g', '4e']] ID 6-3: * 12 4 127 P4/mbm 5.35 2c 2a 4g 4e , vol=457.4 ų 0.686, -2.797, 0.040, 0.027 ID 7-4: * 12 4 127 P4/mbm 5.35 2c 2a 4g 4e , vol=457.4 ų 0.686, -2.797, 0.039, 0.083 ID 8-5: * 12 4 127 P4/mbm 5.35 2c 2a 4g 4e , vol=457.4 ų 0.688, -2.796, 0.038, 0.272 ID 9-6: * 12 4 127 P4/mbm 5.35 2c 2a 4g 4e , vol=457.4 ų 0.686, -2.797, 0.040, 0.027 ID 10-8: * 12 4 127 P4/mbm 5.35 2c 2a 4g 4e , vol=457.4 ų 0.686, -2.797, 0.040, 0.052 ID 11-11: * 12 4 127 P4/mbm 5.35 2c 2a 4g 4e , vol=457.4 ų 0.686, -2.797, 0.039, 0.083 ID 12-12: * 12 4 127 P4/mbm 5.35 2c 2a 4g 4e , vol=457.4 ų 0.686, -2.797, 0.040, 0.027 ID 13-13: * 12 4 127 P4/mbm 5.35 2c 2a 4g 4e , vol=457.4 ų 0.686, -2.797, 0.039, 0.083 ID 14-14: * 12 4 127 P4/mbm 5.35 2c 2a 4g 4e , vol=457.4 ų 0.688, -2.796, 0.038, 0.272 ID 15-15: * 12 4 127 P4/mbm 5.35 2c 2a 4g 4e , vol=457.4 ų 0.686, -2.797, 0.040, 0.027 WP #2: spg=127, count=3, dof=2, n_wps=4, wyckoff=[['2a'], ['2c'], ['4g', '4e']] ID 16-3: * 12 4 127 P4/mbm 5.35 2a 2c 4g 4e , vol=457.4 ų 0.662, -3.260, 0.072, 0.047 ID 17-4: * 12 4 127 P4/mbm 5.35 2a 2c 4g 4e , vol=457.4 ų 0.662, -3.259, 0.072, 0.115 ID 18-6: * 12 4 127 P4/mbm 5.35 2a 2c 4g 4e , vol=457.4 ų 0.662, -3.260, 0.072, 0.047 ID 19-8: * 12 4 127 P4/mbm 5.35 2a 2c 4g 4e , vol=457.4 ų 0.663, -3.260, 0.072, 0.056 ID 20-11: * 12 4 127 P4/mbm 5.35 2a 2c 4g 4e , vol=457.4 ų 0.662, -3.259, 0.072, 0.115 ID 21-12: * 12 4 127 P4/mbm 5.35 2a 2c 4g 4e , vol=457.4 ų 0.662, -3.260, 0.072, 0.047 ID 22-13: * 12 4 127 P4/mbm 5.35 2a 2c 4g 4e , vol=457.4 ų 0.662, -3.259, 0.072, 0.115 ID 23-15: * 12 4 127 P4/mbm 5.35 2a 2c 4g 4e , vol=457.4 ų 0.662, -3.260, 0.072, 0.047 [Pair 3/205] vol=457.4 ų, spg=125, dims= 6.993 9.352: 3 WP choices. WP #1: spg=125, count=1, dof=2, n_wps=3, wyckoff=[['2b'], ['2c'], ['8m']] ID 24-1: * 12 4 125 P4/nbm 5.35 2b 2c 8m , vol=457.4 ų 0.392, -3.855, 0.002, 0.055 ID 25-2: * 12 4 125 P4/nbm 5.35 2b 2c 8m , vol=457.4 ų 0.392, -3.855, 0.002, 0.032 ID 26-4: * 12 4 125 P4/nbm 5.35 2b 2c 8m , vol=457.4 ų 0.675, -3.749, 0.011, 0.319 ID 27-8: * 12 4 125 P4/nbm 5.35 2b 2c 8m , vol=457.4 ų 0.855, -3.892, 0.022, 0.037 57.411, 0.659, 5.634, -23.1, 10.8s [best-energy-ok] ID 28-9: * 12 4 125 P4/nbm 5.35 2b 2c 8m , vol=457.4 ų 0.394, -3.854, 0.004, 0.086 ID 29-10: * 12 4 125 P4/nbm 5.35 2b 2c 8m , vol=457.4 ų 0.392, -3.855, 0.002, 0.055 ID 30-11: * 12 4 125 P4/nbm 5.35 2b 2c 8m , vol=457.4 ų 0.675, -3.749, 0.011, 0.319 ID 31-13: * 12 4 125 P4/nbm 5.35 2b 2c 8m , vol=457.4 ų 0.675, -3.749, 0.011, 0.319 Metrics: Wr=57.4114, R2=0.6587, Chi2=5.6343, score=-23.1033, accepted=False, E=-3.8925, dE=0.0000 Final refinement results: Wr=57.4114, R2=0.6587, Chi2=5.6343 Best structure saved to 0510/cifs/Match_PrRbTe4_125.cif WP #2: spg=125, count=1, dof=2, n_wps=3, wyckoff=[['2c'], ['2b'], ['8m']] ID 32-1: * 12 4 125 P4/nbm 5.35 2c 2b 8m , vol=457.4 ų 0.395, -3.854, 0.004, 0.097 ID 33-2: * 12 4 125 P4/nbm 5.35 2c 2b 8m , vol=457.4 ų 0.394, -3.854, 0.004, 0.084 ID 34-8: * 12 4 125 P4/nbm 5.35 2c 2b 8m , vol=457.4 ų 0.803, -3.460, 0.021, 0.048 62.762, 0.592, 6.734, -25.6, 10.7s ID 35-9: * 12 4 125 P4/nbm 5.35 2c 2b 8m , vol=457.4 ų 0.392, -3.855, 0.002, 0.030 ID 36-10: * 12 4 125 P4/nbm 5.35 2c 2b 8m , vol=457.4 ų 0.395, -3.854, 0.004, 0.097 WP #3: spg=125, count=2, dof=2, n_wps=3, wyckoff=[['2b'], ['2a'], ['8m']] ID 37-1: * 12 4 125 P4/nbm 5.35 2b 2a 8m , vol=457.4 ų 0.449, -3.856, 0.002, 0.071 ID 38-2: * 12 4 125 P4/nbm 5.35 2b 2a 8m , vol=457.4 ų 0.449, -3.856, 0.002, 0.045 ID 39-8: * 12 4 125 P4/nbm 5.35 2b 2a 8m , vol=457.4 ų 0.989, -4.017, 0.001, 0.023 3.513, 0.999, 0.021, 0.1, 5.3s [best-energy-ok] ID 40-9: * 12 4 125 P4/nbm 5.35 2b 2a 8m , vol=457.4 ų 0.453, -3.856, 0.000, 0.096 ID 41-10: * 12 4 125 P4/nbm 5.35 2b 2a 8m , vol=457.4 ų 0.449, -3.856, 0.002, 0.071 Metrics: Wr=3.5128, R2=0.9987, Chi2=0.0211, score=0.0888, accepted=True, E=-4.0171, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5128, R2=0.9987, Chi2=0.0211 Best structure saved to 0510/cifs/Match_PrRbTe4_125.cif Accepted solution: spg=125, Wr=3.5128, R2=0.9987, Chi2=0.0211, score=0.0888, E=-4.0171, dE=0.0000, Good fit found early: spg=125, R2=0.9987, Chi2=0.0211, dE_global=0.0000. Stopping search after pair 3/205 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 49.6s 2) Structure inference: 5m 27.5s Total: 19m 17.0s Best solution: spg=125, Wr=3.5128, R2=0.9987, Chi2=0.0211, score=0.0888, E=-4.0171, dE=0.0000, Return best result in spg=125. Best inferred-SG score observed: 0.0888