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Ga_64
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGa
Crystal Systemorthorhombic
Input SG64
Solved SG64
R20.9939
Chi20.0512
Rwp/Wr7.6825
Statusaccepted
Valid Structures10
Candidates246
Total Time13m 46.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs213
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
149 1 61 589.8 0.0259 75 28 1.553 10.691 11.331 4.869 150 1 61 589.8 0.0259 75 28 1.553 4.869 10.691 11.331 151 1 47 322.6 0.0327 141 24 1.605 4.118 27.087 2.892 152 1 58 460.5 0.0668 117 11 1.610 2.435 32.883 5.751 153 1 58 460.5 0.0668 117 11 1.610 32.883 2.435 5.751 154 2 62 322.6 0.0344 207 16 1.638 2.892 4.118 27.087 155 1 47 426.6 0.1081 41 25 1.638 23.052 7.939 2.331 156 1 47 322.6 0.0327 147 24 1.639 2.892 27.087 4.118 157 1 53 426.6 0.1081 55 21 1.745 2.331 23.052 7.939 158 1 61 639.9 0.0210 108 27 1.755 4.942 4.530 28.590 159 1 61 639.9 0.0210 108 27 1.755 28.590 4.942 4.530 160 1 61 639.9 0.0210 108 27 1.755 4.530 28.590 4.942 161 1 47 317.7 0.0653 121 20 1.783 4.663 23.691 2.876 162 2 62 322.6 0.0413 207 17 1.812 27.087 4.118 2.892 163 1 47 317.7 0.0653 127 20 1.827 2.876 23.691 4.663 164 3 65 352.2 0.1397 132 9 1.835 3.019 28.330 4.118 165 3 65 352.2 0.1397 132 9 1.835 28.330 3.019 4.118 166 2 62 352.2 0.0626 227 14 2.138 28.330 3.019 4.118 167 2 62 426.6 0.1519 86 16 2.198 2.331 23.052 7.939 168 1 58 426.6 0.1090 96 19 2.206 23.052 7.939 2.331 169 1 58 426.6 0.1090 96 19 2.206 7.939 23.052 2.331 170 1 61 652.7 0.1118 126 9 2.232 7.868 33.987 2.441 171 1 61 652.7 0.1118 126 9 2.232 2.441 7.868 33.987 172 1 61 652.7 0.1118 126 9 2.232 33.987 2.441 7.868 173 1 47 426.6 0.1081 79 25 2.274 7.939 2.331 23.052 174 1 58 426.6 0.1519 96 16 2.322 2.331 7.939 23.052 175 1 58 426.6 0.1519 96 16 2.322 7.939 2.331 23.052 176 1 58 426.6 0.1519 96 16 2.322 23.052 2.331 7.939 177 1 58 426.6 0.1519 96 16 2.322 2.331 23.052 7.939 178 1 58 574.2 0.0640 102 23 2.334 4.474 4.869 26.359 179 1 58 574.2 0.0640 102 23 2.334 26.359 4.869 4.474 180 1 58 574.2 0.0640 102 23 2.334 4.869 4.474 26.359 181 1 58 574.2 0.0640 102 23 2.334 4.869 26.359 4.474 182 1 58 574.2 0.0640 102 23 2.334 26.359 4.474 4.869 183 1 58 574.2 0.0640 102 23 2.334 4.474 26.359 4.869 184 1 58 589.8 0.1294 75 20 2.516 11.331 10.691 4.869 185 1 58 589.8 0.1294 75 20 2.516 11.331 4.869 10.691 186 1 58 589.8 0.1294 75 20 2.516 10.691 11.331 4.869 187 1 58 589.8 0.1294 75 20 2.516 10.691 4.869 11.331 188 1 58 589.8 0.1294 75 20 2.516 4.869 11.331 10.691 189 1 58 589.8 0.1294 75 20 2.516 4.869 10.691 11.331 190 1 51 690.5 0.0577 100 25 2.532 16.175 4.869 8.767 191 1 58 652.7 0.1054 126 13 2.580 2.441 33.987 7.868 192 1 58 652.7 0.1054 126 13 2.580 33.987 2.441 7.868 193 2 62 322.6 0.0938 219 17 2.588 4.118 2.892 27.087 194 1 47 426.6 0.1081 104 25 2.609 2.331 7.939 23.052 195 1 51 690.5 0.0577 108 25 2.631 8.767 4.869 16.175 196 1 60 690.5 0.0577 112 25 2.680 8.767 16.175 4.869 197 1 51 690.5 0.0577 116 25 2.727 4.869 8.767 16.175 198 1 58 588.1 0.1215 123 15 2.738 2.612 33.480 6.726 199 1 58 588.1 0.1215 123 15 2.738 2.612 6.726 33.480 200 1 58 588.1 0.1215 123 15 2.738 33.480 2.612 6.726 201 1 58 588.1 0.1215 123 15 2.738 6.726 2.612 33.480 202 1 58 588.1 0.1215 123 15 2.738 33.480 6.726 2.612 203 1 58 588.1 0.1215 123 15 2.738 6.726 33.480 2.612 204 1 47 426.6 0.1081 121 25 2.814 7.939 23.052 2.331 205 1 51 690.5 0.0577 124 25 2.820 4.869 16.175 8.767 206 1 47 426.6 0.1081 136 25 2.983 2.331 23.052 7.939 207 1 51 691.1 0.0798 111 26 3.096 22.948 5.069 5.941 208 1 51 691.1 0.0798 111 26 3.096 22.948 5.941 5.069 209 2 62 426.6 0.1555 182 15 3.131 2.331 7.939 23.052 210 2 62 426.6 0.1126 212 19 3.320 7.939 2.331 23.052 211 1 51 691.1 0.0798 128 26 3.324 5.069 5.941 22.948 212 2 62 426.6 0.1090 212 20 3.358 23.052 2.331 7.939 213 1 51 691.1 0.0798 145 26 3.538 5.069 22.948 5.941 [Pair 1/213] vol=152.1 ų, spg=67, dims= 4.118 4.663 7.922: 1 WP choices. WP #1: spg=67, count=3, dof=2, n_wps=1, wyckoff=[['8m']] [Pair 2/213] vol=152.1 ų, spg=67, dims= 4.663 4.118 7.922: 1 WP choices. WP #1: spg=67, count=3, dof=2, n_wps=1, wyckoff=[['8m']] [Pair 3/213] vol=152.1 ų, spg=64, dims= 4.118 4.663 7.922: 1 WP choices. WP #1: spg=64, count=19, dof=2, n_wps=1, wyckoff=[['8f']] ID 1-1: * 8 5 64 Cmce 6.09 8f , vol=152.1 ų 0.332, -3.002, 0.026, 0.001 96.965, 0.031, 8.156, -40.4, 9.7s [best-energy-ok] ID 2-2: * 8 5 64 Cmce 6.09 8f , vol=152.1 ų 0.332, -3.002, 0.026, 0.025 96.970, 0.030, 8.157, -40.4, 3.3s ID 3-3: * 8 5 64 Cmce 6.09 8f , vol=152.1 ų 0.962, -3.000, 0.000, 0.067 7.687, 0.994, 0.051, -1.6, 1.8s [best-energy-ok] ID 4-4: * 8 5 64 Cmce 6.09 8f , vol=152.1 ų 0.962, -3.000, 0.000, 0.028 7.683, 0.994, 0.051, -1.6, 2.0s [best-energy-ok] ID 5-5: * 8 5 64 Cmce 6.09 8f , vol=152.1 ų 0.332, -3.002, 0.026, 0.001 96.965, 0.031, 8.156, -40.4, 3.1s ID 6-6: * 8 5 64 Cmce 6.09 8f , vol=152.1 ų 0.332, -3.002, 0.026, 0.024 96.970, 0.030, 8.157, -40.4, 3.1s ID 7-8: * 8 5 64 Cmce 6.09 8f , vol=152.1 ų 0.962, -3.000, 0.000, 0.067 7.687, 0.994, 0.051, -1.6, 1.7s ID 8-9: * 8 5 64 Cmce 6.09 8f , vol=152.1 ų 0.332, -3.002, 0.026, 0.025 96.970, 0.030, 8.157, -40.4, 3.1s ID 9-10: * 8 5 64 Cmce 6.09 8f , vol=152.1 ų 0.332, -3.002, 0.026, 0.001 96.965, 0.031, 8.156, -40.4, 3.1s ID 10-11: * 8 5 64 Cmce 6.09 8f , vol=152.1 ų 0.962, -2.999, 0.000, 0.091 7.720, 0.994, 0.052, -1.6, 1.8s Metrics: Wr=7.6825, R2=0.9939, Chi2=0.0512, score=-1.5924, accepted=True, E=-3.0005, dE=0.0017 Early stop: excellent solution found. Final refinement results: Wr=7.6825, R2=0.9939, Chi2=0.0512 Best structure saved to 0510/cifs/Match_Ga_64.cif Accepted solution: spg=64, Wr=7.6825, R2=0.9939, Chi2=0.0512, score=-1.5924, E=-3.0005, dE=0.0017, Good fit found early: spg=64, R2=0.9939, Chi2=0.0512, dE_global=0.0017. Stopping search after pair 3/213 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 12.8s 2) Structure inference: 1m 33.9s Total: 13m 46.7s Best solution: spg=64, Wr=7.6825, R2=0.9939, Chi2=0.0512, score=-1.5924, E=-3.0005, dE=0.0017, Return best result in spg=64. Best inferred-SG score observed: -1.5924