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CaPd2Si2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCaPd2Si2
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9986
Chi20.0203
Rwp/Wr3.7139
Statusaccepted
Valid Structures17
Candidates499
Total Time17m 42.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs201
Refined Structures16
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
144 1 61 715.7 0.0218 125 9 0.689 8.543 8.510 9.845 145 1 61 715.7 0.0218 125 9 0.689 9.845 8.543 8.510 146 4 63 1066.1 0.0020 702 7 0.690 9.842 18.005 6.016 147 4 63 1066.1 0.0020 738 7 0.707 6.016 18.005 9.842 148 2 63 710.3 0.0048 196 22 0.712 6.016 9.845 11.992 149 2 63 714.9 0.0067 144 25 0.742 12.070 6.016 9.845 150 2 60 710.3 0.0048 232 22 0.774 11.992 6.016 9.845 151 2 60 710.3 0.0048 232 22 0.774 9.845 6.016 11.992 152 2 63 715.7 0.0218 160 9 0.779 9.845 8.543 8.510 153 2 60 710.3 0.0048 244 22 0.794 6.016 9.845 11.992 154 2 60 710.3 0.0048 244 22 0.794 11.992 9.845 6.016 155 2 63 715.7 0.0218 168 9 0.798 8.543 8.510 9.845 156 2 60 710.3 0.0048 252 22 0.807 6.016 11.992 9.845 157 2 60 710.3 0.0048 252 22 0.807 9.845 11.992 6.016 158 2 63 715.7 0.0218 172 9 0.808 8.543 9.845 8.510 159 4 63 1074.4 0.0053 438 9 0.900 16.959 6.434 9.845 160 2 63 710.3 0.0089 204 21 0.908 6.016 11.992 9.845 161 4 63 1074.4 0.0053 474 9 0.936 16.959 9.845 6.434 162 2 60 715.7 0.0218 232 9 0.938 8.543 8.510 9.845 163 2 60 715.7 0.0218 232 9 0.938 9.845 8.543 8.510 164 2 60 715.7 0.0218 236 9 0.946 8.543 9.845 8.510 165 4 63 1074.4 0.0053 522 9 0.982 9.845 6.434 16.959 166 4 63 1074.4 0.0053 594 9 1.048 6.434 9.845 16.959 167 1 28 377.9 0.0790 114 17 1.074 9.845 4.254 9.024 168 4 63 1074.4 0.0053 642 9 1.089 9.845 16.959 6.434 169 4 63 1074.4 0.0053 678 9 1.119 6.434 16.959 9.845 170 1 31 377.9 0.0790 130 17 1.146 9.845 9.024 4.254 171 1 26 377.9 0.0790 130 17 1.146 9.024 4.254 9.845 172 1 26 377.9 0.0790 130 17 1.146 9.024 9.845 4.254 173 1 28 377.9 0.0790 144 17 1.207 4.254 9.845 9.024 174 2 59 377.9 0.0790 155 17 1.252 9.845 4.254 9.024 175 6 65 377.9 0.0790 156 17 1.256 4.254 9.845 9.024 176 6 65 377.9 0.0790 156 17 1.256 9.845 4.254 9.024 177 2 59 377.9 0.0790 170 17 1.311 4.254 9.845 9.024 178 1 31 377.9 0.0790 180 17 1.349 4.254 9.024 9.845 179 5 62 710.3 0.0048 710 22 1.355 6.016 11.992 9.845 180 5 62 710.3 0.0048 710 22 1.355 9.845 11.992 6.016 181 3 55 377.9 0.0790 195 17 1.404 4.254 9.845 9.024 182 3 55 377.9 0.0790 195 17 1.404 9.845 4.254 9.024 183 5 62 710.3 0.0048 770 22 1.411 6.016 9.845 11.992 184 5 62 710.3 0.0048 770 22 1.411 11.992 9.845 6.016 185 5 62 710.3 0.0048 860 22 1.491 11.992 6.016 9.845 186 5 62 710.3 0.0048 860 22 1.491 9.845 6.016 11.992 187 4 38 377.9 0.0790 222 17 1.498 9.024 9.845 4.254 188 2 25 377.9 0.0790 224 17 1.505 9.845 9.024 4.254 189 5 62 715.7 0.0218 730 9 1.664 8.543 9.845 8.510 190 2 25 377.9 0.0790 284 17 1.695 4.254 9.845 9.024 191 2 25 377.9 0.0790 284 17 1.695 4.254 9.024 9.845 192 5 62 715.7 0.0218 760 9 1.698 8.543 8.510 9.845 193 5 62 715.7 0.0218 760 9 1.698 9.845 8.543 8.510 194 4 38 377.9 0.0790 292 17 1.718 9.024 4.254 9.845 195 4 63 1059.1 0.0383 438 8 1.865 19.691 6.318 8.513 196 4 63 1059.1 0.0383 462 8 1.915 19.691 8.513 6.318 197 4 63 1059.1 0.0383 570 8 2.128 8.513 6.318 19.691 198 4 63 1059.1 0.0383 618 8 2.215 6.318 8.513 19.691 199 4 63 1059.1 0.0383 726 8 2.401 8.513 19.691 6.318 200 4 63 1059.1 0.0383 750 8 2.441 6.318 19.691 8.513 201 4 63 1029.5 0.0493 1122 17 4.603 4.976 33.846 6.113 [Pair 1/201] vol=178.1 ų, spg=58, dims= 4.254 4.254 9.842: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] [Pair 2/201] vol=178.1 ų, spg=59, dims= 9.842 4.254 4.254: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['2a'], ['4e'], ['4e']] [Pair 3/201] vol=178.1 ų, spg=58, dims= 4.254 9.842 4.254: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] ID 1-1: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.757, -5.273, 0.032, 0.085 90.934, 0.142, 12.195, -38.6, 15.9s [best-energy-ok] ID 2-2: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.978, -5.448, 0.003, 0.075 3.727, 0.999, 0.020, 0.0, 3.2s [best-energy-ok] ID 3-3: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.754, -5.273, 0.032, 0.136 90.731, 0.146, 12.141, -38.5, 14.6s ID 4-4: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.978, -5.448, 0.003, 0.094 3.714, 0.999, 0.020, 0.0, 3.9s [best-energy-ok] ID 5-5: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.751, -5.263, 0.030, 0.184 90.948, 0.142, 12.199, -38.6, 15.3s ID 6-9: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.978, -5.448, 0.003, 0.091 3.735, 0.999, 0.021, -0.0, 3.9s ID 7-10: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.979, -5.447, 0.002, 0.073 3.734, 0.999, 0.021, 0.0, 4.0s ID 8-11: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.979, -5.447, 0.002, 0.071 4.091, 0.998, 0.025, -0.1, 3.4s ID 9-12: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.756, -5.272, 0.032, 0.091 90.819, 0.144, 12.164, -38.5, 14.7s ID 10-15: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.757, -5.271, 0.032, 0.067 90.815, 0.144, 12.163, -38.5, 14.8s ID 11-18: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.978, -5.448, 0.002, 0.099 4.048, 0.998, 0.024, -0.1, 2.6s ID 12-20: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.756, -5.273, 0.032, 0.072 90.808, 0.144, 12.161, -38.5, 15.0s ID 13-21: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.884, -4.815, 0.111, 0.053 59.544, 0.632, 5.229, -23.9, 1.5s ID 14-22: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.978, -5.448, 0.002, 0.063 3.735, 0.999, 0.021, -0.0, 4.1s ID 15-23: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.978, -5.448, 0.003, 0.083 4.057, 0.998, 0.024, -0.1, 3.5s ID 16-24: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.756, -5.272, 0.032, 0.091 90.819, 0.144, 12.164, -38.5, 15.5s ID 17-26: * 10 7 58 Pnnm 5.76 2d 4g 4g , vol=178.1 ų 0.752, -3.954, 0.132, 0.053 Metrics: Wr=3.7139, R2=0.9986, Chi2=0.0203, score=0.0082, accepted=True, E=-5.4478, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=3.7139, R2=0.9986, Chi2=0.0203 Best structure saved to 0510/cifs/Match_CaPd2Si2_58.cif Accepted solution: spg=58, Wr=3.7139, R2=0.9986, Chi2=0.0203, score=0.0082, E=-5.4478, dE=0.0006, Good fit found early: spg=58, R2=0.9986, Chi2=0.0203, dE_global=0.0006. Stopping search after pair 3/201 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 57.4s 2) Structure inference: 4m 44.5s Total: 17m 42.0s Best solution: spg=58, Wr=3.7139, R2=0.9986, Chi2=0.0203, score=0.0082, E=-5.4478, dE=0.0006, Return best result in spg=58. Best inferred-SG score observed: 0.0082