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FePTa4_124
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFePTa4
Crystal Systemtetragonal
Input SG124
Solved SG124
R20.9983
Chi20.015
Rwp/Wr4.1149
Statusaccepted
Valid Structures11
Candidates351
Total Time12m 06.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs183
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
121 1 61 796.2 0.0086 180 30 1.238 5.334 17.277 8.640 122 1 109 1133.3 0.0229 150 12 1.288 19.319 3.036 123 1 31 342.0 0.0220 252 26 1.301 6.110 18.326 3.054 124 4 57 399.2 0.0271 306 16 1.337 2.667 17.326 8.640 125 2 52 781.3 0.0074 472 15 1.338 24.404 2.620 12.218 126 2 59 399.2 0.0264 210 25 1.355 2.667 8.640 17.326 127 2 59 399.2 0.0264 210 25 1.355 8.640 2.667 17.326 128 1 31 342.0 0.0220 288 25 1.365 3.054 6.110 18.326 129 7 65 380.9 0.0487 328 10 1.374 12.218 12.236 2.548 130 1 31 342.0 0.0220 288 26 1.391 3.054 18.326 6.110 131 1 31 399.2 0.0264 228 25 1.412 8.640 17.326 2.667 132 2 18 342.0 0.0220 294 27 1.431 3.054 18.326 6.110 133 3 38 380.9 0.0487 358 10 1.436 2.548 12.218 12.236 134 4 57 399.2 0.0264 240 25 1.449 8.640 2.667 17.326 135 1 31 412.5 0.0416 168 24 1.449 12.218 12.960 2.605 136 1 55 781.3 0.0074 330 26 1.452 24.404 12.218 2.620 137 1 55 781.3 0.0074 330 26 1.452 12.218 24.404 2.620 138 2 59 412.5 0.0416 176 24 1.483 2.605 12.218 12.960 139 2 59 412.5 0.0416 176 24 1.483 12.218 2.605 12.960 140 4 57 342.0 0.0220 372 23 1.491 6.110 18.326 3.054 141 1 35 583.5 0.0512 129 21 1.539 12.219 7.816 6.109 142 1 35 583.5 0.0512 129 21 1.539 7.816 12.219 6.109 143 2 51 575.2 0.0156 340 21 1.541 12.218 2.548 18.475 144 2 18 342.0 0.0220 342 27 1.544 6.110 3.054 18.326 145 4 57 342.0 0.0220 420 22 1.551 18.326 6.110 3.054 146 2 18 399.2 0.0264 278 25 1.559 17.326 8.640 2.667 147 4 57 399.2 0.0271 390 18 1.595 8.640 17.326 2.667 148 1 31 399.2 0.0264 300 25 1.620 2.667 17.326 8.640 149 1 31 399.2 0.0264 300 25 1.620 2.667 8.640 17.326 150 2 51 575.2 0.0156 360 22 1.622 2.548 12.218 18.475 151 2 18 399.2 0.0264 302 25 1.625 2.667 17.326 8.640 152 4 57 412.5 0.0486 292 15 1.626 12.960 2.605 12.218 153 2 59 781.3 0.0074 416 26 1.630 24.404 12.218 2.620 154 2 52 781.3 0.0074 424 26 1.646 12.218 2.620 24.404 155 2 59 781.3 0.0074 440 26 1.677 12.218 24.404 2.620 156 2 59 781.3 0.0074 456 26 1.707 24.404 2.620 12.218 157 2 18 399.2 0.0264 338 25 1.719 2.667 8.640 17.326 158 2 59 781.3 0.0074 528 23 1.733 12.218 2.620 24.404 159 2 59 781.3 0.0074 548 23 1.766 2.620 12.218 24.404 160 2 59 781.3 0.0074 500 26 1.787 2.620 24.404 12.218 161 3 62 781.3 0.0074 796 16 1.791 24.404 12.218 2.620 162 3 62 781.3 0.0074 796 18 1.893 2.620 12.218 24.404 163 1 31 412.5 0.0416 288 24 1.897 2.605 12.960 12.218 164 2 18 412.5 0.0416 308 24 1.962 2.605 12.218 12.960 165 3 62 781.3 0.0074 604 26 1.965 2.620 24.404 12.218 166 3 62 781.3 0.0074 604 26 1.965 12.218 24.404 2.620 167 2 51 583.5 0.0512 218 21 2.000 12.219 6.109 7.816 168 1 109 1166.7 0.0509 156 15 2.037 12.217 7.816 169 5 62 399.2 0.0264 477 25 2.042 17.326 8.640 2.667 170 3 62 781.3 0.0074 956 18 2.075 24.404 2.620 12.218 171 1 21 796.2 0.0615 136 24 2.117 17.277 5.334 8.640 172 2 51 583.5 0.0512 258 21 2.176 7.816 6.109 12.219 173 5 62 399.2 0.0264 585 25 2.262 17.326 2.667 8.640 174 2 51 592.5 0.0461 286 23 2.312 17.888 2.548 12.999 175 3 62 781.3 0.0074 956 26 2.472 12.218 2.620 24.404 176 2 51 592.5 0.0485 346 21 2.486 2.548 12.999 17.888 177 1 40 796.2 0.0615 236 22 2.676 8.640 17.277 5.334 178 1 55 796.2 0.0615 222 24 2.705 17.277 5.334 8.640 179 1 55 796.2 0.0615 222 24 2.705 5.334 17.277 8.640 180 2 65 796.2 0.0615 230 24 2.754 17.277 5.334 8.640 181 2 65 796.2 0.0615 254 24 2.894 5.334 17.277 8.640 182 2 59 796.2 0.0615 358 24 3.435 17.277 5.334 8.640 183 2 59 796.2 0.0615 382 24 3.549 5.334 17.277 8.640 [Pair 1/183] vol=190.2 ų, spg=123, dims= 6.109 5.096: 1 WP choices. WP #1: spg=123, count=3, dof=2, n_wps=3, wyckoff=[['2e'], ['2f'], ['8s']] [Pair 2/183] vol=190.2 ų, spg=131, dims= 6.109 5.096: 2 WP choices. WP #1: spg=131, count=1, dof=2, n_wps=3, wyckoff=[['2a'], ['2c'], ['8q']] ID 1-3: * 12 4 131 P42/mmc 14.16 2a 2c 8q , vol=190.2 ų 0.341, -9.122, 0.184, 0.054 ID 2-4: * 12 4 131 P42/mmc 14.16 2a 2c 8q , vol=190.2 ų 0.340, -9.122, 0.186, 0.082 ID 3-5: * 12 4 131 P42/mmc 14.16 2a 2c 8q , vol=190.2 ų 0.340, -9.122, 0.186, 0.049 ID 4-8: * 12 4 131 P42/mmc 14.16 2a 2c 8q , vol=190.2 ų 0.341, -9.122, 0.184, 0.054 ID 5-11: * 12 4 131 P42/mmc 14.16 2a 2c 8q , vol=190.2 ų 0.340, -9.122, 0.186, 0.082 WP #2: spg=131, count=1, dof=2, n_wps=3, wyckoff=[['2c'], ['2a'], ['8q']] ID 6-3: * 12 4 131 P42/mmc 14.16 2c 2a 8q , vol=190.2 ų 0.395, -9.222, 0.197, 0.071 ID 7-5: * 12 4 131 P42/mmc 14.16 2c 2a 8q , vol=190.2 ų 0.396, -9.222, 0.197, 0.034 ID 8-8: * 12 4 131 P42/mmc 14.16 2c 2a 8q , vol=190.2 ų 0.395, -9.222, 0.197, 0.071 [Pair 3/183] vol=190.2 ų, spg=124, dims= 6.109 5.096: 3 WP choices. WP #1: spg=124, count=1, dof=2, n_wps=3, wyckoff=[['2c'], ['2b'], ['8m']] ID 9-3: * 12 4 124 P4/mcc 14.16 2c 2b 8m , vol=190.2 ų 0.299, -9.473, 0.282, 0.006 ID 10-5: * 12 4 124 P4/mcc 14.16 2c 2b 8m , vol=190.2 ų 0.975, -10.376, 0.092, 0.067 4.115, 0.998, 0.015, -0.2, 9.3s [best-energy-ok] ID 11-8: * 12 4 124 P4/mcc 14.16 2c 2b 8m , vol=190.2 ų 0.299, -9.473, 0.282, 0.006 Metrics: Wr=4.1149, R2=0.9983, Chi2=0.0150, score=-0.1515, accepted=True, E=-10.3764, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.1149, R2=0.9983, Chi2=0.0150 Best structure saved to 0510/cifs/Match_FePTa4_124.cif Accepted solution: spg=124, Wr=4.1149, R2=0.9983, Chi2=0.0150, score=-0.1515, E=-10.3764, dE=0.0000, Good fit found early: spg=124, R2=0.9983, Chi2=0.0150, dE_global=0.0000. Stopping search after pair 3/183 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 36.7s 2) Structure inference: 1m 29.9s Total: 12m 06.6s Best solution: spg=124, Wr=4.1149, R2=0.9983, Chi2=0.0150, score=-0.1515, E=-10.3764, dE=0.0000, Return best result in spg=124. Best inferred-SG score observed: -0.1515