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B2CGdNi2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2CGdNi2
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9986
Chi20.022
Rwp/Wr3.6961
Statusaccepted
Valid Structures14
Candidates493
Total Time14m 57.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs174
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
111 4 62 272.9 0.0175 300 18 2.297 10.299 5.825 4.550 112 1 61 561.8 0.0097 144 30 2.306 6.212 8.781 10.299 113 1 61 561.8 0.0097 144 30 2.306 10.299 6.212 8.781 114 1 61 561.8 0.0097 144 30 2.306 8.781 10.299 6.212 115 2 38 398.5 0.0693 262 4 2.310 10.299 3.815 10.143 116 1 59 386.3 0.0123 204 26 2.336 2.616 14.337 10.299 117 4 62 529.8 0.0020 640 26 2.344 3.585 20.602 7.173 118 4 62 272.9 0.0175 316 18 2.357 10.299 4.550 5.825 119 4 62 272.9 0.0175 316 18 2.357 5.825 4.550 10.299 120 1 61 545.8 0.0164 150 21 2.410 10.299 11.649 4.550 121 1 61 545.8 0.0164 150 21 2.410 10.299 4.550 11.649 122 1 61 545.8 0.0164 150 21 2.410 11.649 10.299 4.550 123 1 61 545.8 0.0164 150 21 2.410 11.649 4.550 10.299 124 1 61 545.8 0.0164 150 21 2.410 4.550 10.299 11.649 125 1 61 545.8 0.0164 150 21 2.410 4.550 11.649 10.299 126 4 62 529.8 0.0022 640 26 2.424 7.173 20.602 3.585 127 6 40 272.9 0.0175 426 14 2.436 5.825 4.550 10.299 128 1 29 268.2 0.0596 162 15 2.510 20.386 5.149 2.555 129 4 38 272.9 0.0175 372 18 2.558 5.825 4.550 10.299 130 6 40 272.9 0.0175 390 18 2.619 5.825 10.299 4.550 131 1 61 545.9 0.0163 144 27 2.657 5.827 10.299 9.097 132 1 61 545.9 0.0163 144 27 2.657 10.299 9.097 5.827 133 1 61 545.9 0.0163 144 27 2.657 9.097 5.827 10.299 134 4 62 272.9 0.0175 300 25 2.691 4.550 5.825 10.299 135 1 61 545.9 0.0163 144 28 2.704 10.299 5.827 9.097 136 1 61 545.9 0.0163 144 28 2.704 5.827 9.097 10.299 137 1 61 545.9 0.0163 144 28 2.704 9.097 10.299 5.827 138 2 38 398.5 0.0693 360 4 2.708 3.815 10.299 10.143 139 4 62 529.8 0.0022 912 27 2.946 7.173 3.585 20.602 140 4 62 289.0 0.0245 408 16 2.988 10.756 2.609 10.298 141 1 59 374.6 0.0642 156 15 2.999 5.071 20.602 3.585 142 4 62 529.8 0.0032 848 25 3.175 20.602 7.173 3.585 143 4 62 529.8 0.0032 848 26 3.236 3.585 7.173 20.602 144 4 21 374.6 0.0642 192 15 3.327 20.602 5.071 3.585 145 15 63 272.9 0.0175 640 18 3.355 4.550 10.299 5.825 146 4 62 529.8 0.0033 912 27 3.463 20.602 3.585 7.173 147 1 59 374.5 0.0680 150 21 3.527 7.171 5.071 10.299 148 1 59 374.5 0.0680 162 21 3.666 5.071 7.171 10.299 149 1 59 374.6 0.0642 258 15 3.856 5.071 3.585 20.602 150 1 59 374.6 0.0642 270 15 3.945 3.585 5.071 20.602 151 2 38 374.5 0.0680 208 21 4.154 10.299 7.171 5.071 152 2 38 374.5 0.0680 224 21 4.310 10.299 5.071 7.171 153 2 38 374.6 0.0642 390 15 4.741 3.585 20.602 5.071 154 1 61 551.8 0.0680 174 23 4.817 4.550 20.298 5.976 155 1 61 551.8 0.0680 174 23 4.817 20.298 5.976 4.550 156 1 61 551.8 0.0680 174 23 4.817 5.976 4.550 20.298 157 4 62 545.8 0.0164 624 21 4.914 10.299 11.649 4.550 158 4 62 545.8 0.0164 624 21 4.914 4.550 11.649 10.299 159 4 62 545.8 0.0164 640 21 4.977 11.649 10.299 4.550 160 4 62 545.8 0.0164 640 21 4.977 4.550 10.299 11.649 161 4 21 374.5 0.0680 316 21 5.119 5.071 7.171 10.299 162 4 62 545.8 0.0164 736 21 5.337 10.299 4.550 11.649 163 4 62 545.8 0.0164 736 21 5.337 11.649 4.550 10.299 164 4 62 545.9 0.0229 608 20 5.419 5.827 10.299 9.097 165 4 62 545.9 0.0229 608 20 5.419 9.097 10.299 5.827 166 2 38 374.6 0.0642 510 15 5.422 3.585 5.071 20.602 167 4 62 545.9 0.0229 624 20 5.490 10.299 9.097 5.827 168 4 62 545.9 0.0229 688 20 5.765 10.299 5.827 9.097 169 4 62 561.8 0.0660 608 23 8.975 6.212 10.299 8.781 170 4 62 561.8 0.0660 640 23 9.208 6.212 8.781 10.299 171 4 62 561.8 0.0660 672 23 9.435 10.299 6.212 8.781 172 4 62 561.8 0.0660 672 23 9.435 8.781 6.212 10.299 173 4 62 551.8 0.0940 848 23 12.104 20.298 5.976 4.550 174 4 62 551.8 0.0940 864 23 12.217 5.976 4.550 20.298 [Pair 1/174] vol=132.3 ų, spg=58, dims= 3.587 3.585 10.292: 1 WP choices. WP #1: spg=58, count=2, dof=4, n_wps=4, wyckoff=[['4g'], ['2c'], ['2a'], ['4g']] [Pair 2/174] vol=132.3 ų, spg=58, dims= 3.587 10.292 3.585: 1 WP choices. WP #1: spg=58, count=2, dof=4, n_wps=4, wyckoff=[['4g'], ['2c'], ['2a'], ['4g']] ID 1-1: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.611, -8.116, 0.080, 0.099 ID 2-2: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.610, -8.118, 0.081, 0.041 ID 3-3: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.973, -8.534, 0.005, 0.047 3.698, 0.999, 0.022, 0.0, 11.3s [best-energy-ok] ID 4-10: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.934, -4.893, 0.121, 0.084 10.178, 0.989, 0.167, -2.6, 20.1s ID 5-11: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.610, -8.117, 0.081, 0.065 ID 6-12: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.974, -8.510, 0.008, 0.486 3.723, 0.999, 0.022, 0.0, 3.8s ID 7-15: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.973, -8.532, 0.005, 0.084 3.703, 0.999, 0.022, 0.0, 3.5s ID 8-17: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.973, -8.533, 0.005, 0.087 3.696, 0.999, 0.022, 0.0, 3.3s [best-energy-ok] ID 9-18: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.973, -8.533, 0.005, 0.097 3.704, 0.999, 0.022, 0.0, 3.5s ID 10-20: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.973, -8.533, 0.004, 0.090 4.054, 0.998, 0.026, -0.1, 2.5s ID 11-22: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.973, -8.534, 0.005, 0.070 3.697, 0.999, 0.022, 0.0, 3.3s ID 12-23: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.610, -8.117, 0.081, 0.074 ID 13-24: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.623, -0.358, 0.153, 0.099 ID 14-25: * 12 7 58 Pnnm 7.74 4g 2c 2a 4g , vol=132.3 ų 0.610, -8.117, 0.081, 0.083 Metrics: Wr=3.6961, R2=0.9986, Chi2=0.0220, score=0.0150, accepted=True, E=-8.5335, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.6961, R2=0.9986, Chi2=0.0220 Best structure saved to 0510/cifs/Match_B2CGdNi2_58.cif Accepted solution: spg=58, Wr=3.6961, R2=0.9986, Chi2=0.0220, score=0.0150, E=-8.5335, dE=0.0001, Good fit found early: spg=58, R2=0.9986, Chi2=0.0220, dE_global=0.0001. Stopping search after pair 2/174 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 47.4s 2) Structure inference: 3m 10.0s Total: 14m 57.4s Best solution: spg=58, Wr=3.6961, R2=0.9986, Chi2=0.0220, score=0.0150, E=-8.5335, dE=0.0001, Return best result in spg=58. Best inferred-SG score observed: 0.0150