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CaP2Rh2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCaP2Rh2
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9982
Chi20.0221
Rwp/Wr4.1995
Statusaccepted
Valid Structures12
Candidates469
Total Time15m 02.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs201
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
142 3 55 339.7 0.0575 195 17 1.279 4.062 9.706 8.616 143 3 55 339.7 0.0575 195 17 1.279 9.706 4.062 8.616 144 2 71 523.7 0.1021 78 18 1.298 14.162 3.810 9.706 145 2 25 292.8 0.0320 256 26 1.317 20.126 2.998 4.853 146 3 57 292.8 0.0456 280 18 1.332 4.853 20.126 2.998 147 1 28 292.8 0.0458 224 23 1.342 2.998 4.853 20.126 148 2 25 339.7 0.0575 216 17 1.346 9.706 8.616 4.062 149 4 38 339.7 0.0575 218 17 1.352 8.616 9.706 4.062 150 2 71 523.7 0.1021 90 18 1.394 14.162 9.706 3.810 151 2 25 339.7 0.0575 264 17 1.488 4.062 9.706 8.616 152 1 19 366.4 0.0847 155 20 1.493 2.945 25.161 4.944 153 2 25 339.7 0.0575 276 17 1.521 4.062 8.616 9.706 154 2 71 523.7 0.1021 108 18 1.527 9.706 3.810 14.162 155 4 38 339.7 0.0575 288 17 1.554 8.616 4.062 9.706 156 1 61 676.2 0.1210 150 10 1.665 4.062 9.706 17.152 157 1 61 676.2 0.1210 150 10 1.665 9.706 4.062 17.152 158 1 61 676.2 0.1210 150 10 1.665 4.062 17.152 9.706 159 1 61 676.2 0.1210 150 10 1.665 9.706 17.152 4.062 160 1 61 676.2 0.1210 150 10 1.665 17.152 4.062 9.706 161 1 61 676.2 0.1210 150 10 1.665 17.152 9.706 4.062 162 2 71 523.7 0.1021 130 18 1.675 9.706 14.162 3.810 163 2 25 292.8 0.0320 448 26 1.743 2.998 4.853 20.126 164 1 26 366.4 0.0876 290 14 1.749 2.945 4.944 25.161 165 2 71 523.7 0.1021 156 18 1.835 3.810 9.706 14.162 166 2 71 523.7 0.1021 166 18 1.893 3.810 14.162 9.706 167 1 31 366.4 0.0847 270 20 1.970 4.944 25.161 2.945 168 2 44 523.7 0.1021 180 18 1.972 9.706 14.162 3.810 169 2 44 523.7 0.1021 180 18 1.972 14.162 9.706 3.810 170 2 25 366.4 0.0847 272 20 1.978 25.161 4.944 2.945 171 1 31 366.4 0.0847 290 20 2.042 2.945 25.161 4.944 172 2 25 366.4 0.0847 296 20 2.063 2.945 25.161 4.944 173 2 60 704.3 0.0279 480 17 2.164 4.062 34.269 5.060 174 2 60 676.2 0.1210 256 10 2.175 9.706 4.062 17.152 175 2 60 676.2 0.1210 256 10 2.175 17.152 4.062 9.706 176 2 164 646.8 0.0485 212 28 2.182 9.703 7.932 177 2 44 523.7 0.1021 228 18 2.219 3.810 14.162 9.706 178 2 44 523.7 0.1021 228 18 2.219 14.162 3.810 9.706 179 2 59 366.4 0.0847 343 20 2.221 4.944 2.945 25.161 180 2 59 366.4 0.0847 349 20 2.240 2.945 4.944 25.161 181 5 62 696.3 0.0057 1340 24 2.247 24.807 2.892 9.706 182 2 60 676.2 0.1210 276 10 2.259 4.062 9.706 17.152 183 2 60 676.2 0.1210 276 10 2.259 17.152 9.706 4.062 184 5 62 366.4 0.0876 613 11 2.275 25.161 2.945 4.944 185 2 141 1410.9 0.0415 212 17 2.384 9.703 14.986 186 2 60 676.2 0.1210 308 10 2.386 4.062 17.152 9.706 187 2 60 676.2 0.1210 308 10 2.386 9.706 17.152 4.062 188 2 44 523.7 0.1021 268 18 2.406 3.810 9.706 14.162 189 2 44 523.7 0.1021 268 18 2.406 9.706 3.810 14.162 190 2 25 366.4 0.0847 548 20 2.807 2.945 4.944 25.161 191 5 62 704.3 0.0097 1600 22 2.930 34.269 4.062 5.060 192 5 62 676.2 0.1210 690 10 3.571 4.062 17.152 9.706 193 5 62 676.2 0.1210 690 10 3.571 9.706 17.152 4.062 194 5 62 704.3 0.0279 1570 17 3.914 34.269 5.060 4.062 195 5 62 704.3 0.0279 1600 17 3.951 5.060 4.062 34.269 196 5 62 676.2 0.1210 930 10 4.146 4.062 9.706 17.152 197 5 62 676.2 0.1210 930 10 4.146 17.152 9.706 4.062 198 5 62 676.2 0.1210 1080 10 4.468 9.706 4.062 17.152 199 5 62 676.2 0.1210 1080 10 4.468 17.152 4.062 9.706 200 5 62 696.3 0.0795 1130 14 4.578 2.892 9.706 24.807 201 5 62 696.3 0.0795 1340 14 4.986 9.706 2.892 24.807 [Pair 1/201] vol=160.0 ų, spg=58, dims= 4.062 4.060 9.706: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] ID 1-5: * 10 7 58 Pnnm 6.39 2d 4g 4g , vol=160.0 ų 0.526, -2.382, 0.201, 0.060 [Pair 2/201] vol=160.0 ų, spg=59, dims= 9.706 4.062 4.060: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['2a'], ['4e'], ['4e']] ID 2-6: * 10 8 59 Pmmn 6.39 2a 4e 4e , vol=160.0 ų 0.559, -1.158, 0.155, 0.090 [Pair 3/201] vol=160.0 ų, spg=44, dims= 9.706 4.062 4.060: 1 WP choices. WP #1: spg=44, count=9, dof=5, n_wps=3, wyckoff=[['2a'], ['4d'], ['4d']] [Pair 4/201] vol=160.0 ų, spg=58, dims= 9.706 4.062 4.060: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] ID 3-3: * 10 7 58 Pnnm 6.39 2d 4g 4g , vol=160.0 ų 0.978, -6.469, 0.004, 0.080 4.231, 0.998, 0.022, -0.2, 8.6s [best-energy-ok] ID 4-4: * 10 7 58 Pnnm 6.39 2d 4g 4g , vol=160.0 ų 0.978, -6.470, 0.001, 0.095 4.199, 0.998, 0.022, -0.2, 2.6s [best-energy-ok] ID 5-5: * 10 7 58 Pnnm 6.39 2d 4g 4g , vol=160.0 ų 0.683, -6.212, 0.058, 0.085 ID 6-8: * 10 7 58 Pnnm 6.39 2d 4g 4g , vol=160.0 ų 0.869, -5.924, 0.185, 0.087 61.776, 0.603, 4.780, -24.8, 1.3s ID 7-9: * 10 7 58 Pnnm 6.39 2d 4g 4g , vol=160.0 ų 0.682, -6.212, 0.059, 0.124 ID 8-15: * 10 7 58 Pnnm 6.39 2d 4g 4g , vol=160.0 ų 0.978, -6.470, 0.004, 0.107 4.233, 0.998, 0.022, -0.2, 2.4s ID 9-18: * 10 7 58 Pnnm 6.39 2d 4g 4g , vol=160.0 ų 0.754, -4.721, 0.126, 0.079 ID 10-19: * 10 7 58 Pnnm 6.39 2d 4g 4g , vol=160.0 ų 0.687, -6.205, 0.064, 0.319 ID 11-20: * 10 7 58 Pnnm 6.39 2d 4g 4g , vol=160.0 ų 0.685, -6.209, 0.059, 0.085 ID 12-24: * 10 7 58 Pnnm 6.39 2d 4g 4g , vol=160.0 ų 0.869, -5.924, 0.186, 0.073 62.299, 0.597, 4.861, -25.0, 1.1s Metrics: Wr=4.1995, R2=0.9982, Chi2=0.0221, score=-0.1870, accepted=True, E=-6.4695, dE=0.0008 Early stop: excellent solution found. Final refinement results: Wr=4.1995, R2=0.9982, Chi2=0.0221 Best structure saved to 0510/cifs/Match_CaP2Rh2_58.cif Accepted solution: spg=58, Wr=4.1995, R2=0.9982, Chi2=0.0221, score=-0.1870, E=-6.4695, dE=0.0008, Good fit found early: spg=58, R2=0.9982, Chi2=0.0221, dE_global=0.0008. Stopping search after pair 4/201 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 53.8s 2) Structure inference: 2m 08.4s Total: 15m 02.2s Best solution: spg=58, Wr=4.1995, R2=0.9982, Chi2=0.0221, score=-0.1870, E=-6.4695, dE=0.0008, Return best result in spg=58. Best inferred-SG score observed: -0.1870