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Cl3MgRb_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCl3MgRb
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.998
Chi20.0242
Rwp/Wr4.4045
Statusaccepted
Valid Structures23
Candidates641
Total Time30m 07.3s
Search Details
Phase 1 SGs103
Phase 2 Pairs223
Refined Structures4
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
172 2 59 938.3 0.0146 462 23 1.056 11.961 3.125 25.099 173 2 59 938.3 0.0146 478 23 1.074 3.125 11.961 25.099 174 2 60 1315.6 0.0254 296 17 1.081 8.771 12.505 11.995 175 4 40 1339.9 0.0071 864 16 1.085 12.013 16.548 6.740 176 2 56 1315.6 0.0254 303 17 1.094 8.771 11.995 12.505 177 2 56 1315.6 0.0254 303 17 1.094 11.995 8.771 12.505 178 2 40 1315.6 0.0254 316 17 1.117 11.995 12.505 8.771 179 2 55 1315.6 0.0254 328 17 1.138 12.505 8.771 11.995 180 2 55 1315.6 0.0254 328 17 1.138 8.771 12.505 11.995 181 2 55 1315.6 0.0254 340 17 1.158 12.505 11.995 8.771 182 2 58 938.3 0.0146 648 20 1.170 11.961 25.099 3.125 183 2 58 938.3 0.0146 648 20 1.170 25.099 11.961 3.125 184 6 12 1441.6 0.0092 1648 7 1.185 3.140 34.172 13.998 73.720 185 2 47 1315.6 0.0254 356 17 1.185 12.505 11.995 8.771 186 6 38 1339.9 0.0071 1036 16 1.189 12.013 16.548 6.740 187 2 47 1315.6 0.0254 368 17 1.205 12.505 8.771 11.995 188 3 14 1279.2 0.0057 1056 21 1.228 28.689 13.237 3.964 58.180 189 2 47 1315.6 0.0254 384 17 1.231 8.771 12.505 11.995 190 6 57 1339.9 0.0071 1116 16 1.234 6.740 16.548 12.013 191 2 62 1449.6 0.0082 692 22 1.248 20.926 3.156 21.947 192 6 15 1441.6 0.0092 2140 6 1.263 3.140 34.172 13.998 73.720 193 2 58 1315.6 0.0254 414 17 1.278 12.505 11.995 8.771 194 10 63 1339.9 0.0071 1204 16 1.281 6.740 16.548 12.013 195 6 57 1343.1 0.0038 1136 30 1.314 12.013 6.737 16.596 196 7 62 1340.9 0.0027 1634 30 1.371 16.561 6.741 12.011 197 6 63 1315.6 0.0254 480 17 1.376 8.771 12.505 11.995 198 2 62 1470.6 0.0176 552 18 1.385 6.304 10.972 21.261 199 2 62 1470.6 0.0112 568 26 1.396 10.972 6.304 21.261 200 2 62 1470.6 0.0176 568 18 1.405 21.261 6.304 10.972 201 7 62 1339.9 0.0071 1466 16 1.414 16.548 12.013 6.740 202 9 11 447.2 0.0305 1332 17 1.438 14.887 8.335 4.706 49.990 203 4 57 940.5 0.0166 860 21 1.452 12.000 25.099 3.123 204 6 12 1464.4 0.0115 1376 11 1.461 7.078 27.661 7.858 72.150 205 6 38 1339.9 0.0071 1596 16 1.475 12.013 6.740 16.548 206 2 57 1470.6 0.0106 640 27 1.476 21.261 10.972 6.304 207 2 40 1470.6 0.0193 660 16 1.484 6.304 10.972 21.261 208 2 40 1470.6 0.0176 638 18 1.489 6.304 21.261 10.972 209 7 62 1339.9 0.0071 1634 16 1.493 12.013 6.740 16.548 210 6 15 1464.4 0.0117 1746 9 1.516 7.078 27.661 7.858 72.150 211 4 57 1315.6 0.0254 590 17 1.526 8.771 12.505 11.995 212 4 57 1315.6 0.0254 610 17 1.552 11.995 8.771 12.505 213 4 57 1315.6 0.0254 660 17 1.614 12.505 11.995 8.771 214 2 57 1466.7 0.0168 596 26 1.681 10.929 21.258 6.313 215 2 62 1466.7 0.0287 508 20 1.694 6.313 21.258 10.929 216 5 62 938.3 0.0155 1371 19 1.701 25.099 3.125 11.961 217 6 57 1321.5 0.0074 1352 29 1.825 16.274 12.013 6.759 218 5 62 1315.6 0.0254 883 17 1.867 12.505 11.995 8.771 219 6 57 1321.5 0.0088 1296 29 1.917 12.013 16.274 6.759 220 5 62 1315.6 0.0254 955 17 1.941 12.505 8.771 11.995 221 6 12 1362.5 0.0159 1908 12 1.967 8.250 8.902 25.327 47.100 222 6 38 1315.6 0.0254 1086 17 2.070 11.995 12.505 8.771 223 6 38 1315.6 0.0254 1310 17 2.274 11.995 8.771 12.505 [Pair 1/223] vol=270.0 ų, spg=25, dims= 6.240 12.005 3.604: 2 WP choices. WP #1: spg=25, count=1, dof=10, n_wps=9, wyckoff=[['2g', '1d', '1c', '1b', '1a'], ['1d', '1c'], ['1b', '1a']] ID 1-23: * 10 13 25 Pmm2 2.66 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=270.0 ų 0.470, 1.527, 0.254, 0.132 ID 2-27: * 10 13 25 Pmm2 2.66 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=270.0 ų 0.469, 1.532, 0.258, 0.137 ID 3-28: * 10 13 25 Pmm2 2.66 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=270.0 ų 0.498, 1.470, 0.247, 0.173 ID 4-36: * 10 13 25 Pmm2 2.66 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=270.0 ų 0.487, 1.490, 0.245, 0.239 WP #2: spg=25, count=1, dof=10, n_wps=9, wyckoff=[['2g', '1d', '1c', '1b', '1a'], ['1b', '1a'], ['1d', '1c']] ID 5-21: * 10 13 25 Pmm2 2.66 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=270.0 ų 0.534, 1.569, 0.236, 0.301 ID 6-35: * 10 13 25 Pmm2 2.66 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=270.0 ų 0.524, 1.604, 0.243, 0.096 ID 7-36: * 10 13 25 Pmm2 2.66 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=270.0 ų 0.525, 1.552, 0.235, 0.206 ID 8-39: * 10 13 25 Pmm2 2.66 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=270.0 ų 0.543, 1.574, 0.236, 0.249 [Pair 2/223] vol=540.1 ų, spg=194, dims= 7.208 12.003: 2 WP choices. WP #1: spg=194, count=4, dof=2, n_wps=5, wyckoff=[['6h', '6g'], ['2d', '2a'], ['4f']] ID 9-1: * 20 4 194 P63/mmc 2.66 6h 6g 2d 2a 4f , vol=540.1 ų 0.359, -1.913, 0.139, 0.092 ID 10-5: * 20 4 194 P63/mmc 2.66 6h 6g 2d 2a 4f , vol=540.1 ų 0.379, -1.051, 0.177, 0.094 ID 11-6: * 20 4 194 P63/mmc 2.66 6h 6g 2d 2a 4f , vol=540.1 ų 0.698, -0.755, 0.162, 0.095 ID 12-9: * 20 4 194 P63/mmc 2.66 6h 6g 2d 2a 4f , vol=540.1 ų 0.359, -1.913, 0.139, 0.098 ID 13-11: * 20 4 194 P63/mmc 2.66 6h 6g 2d 2a 4f , vol=540.1 ų 0.518, -1.312, 0.170, 0.082 ID 14-14: * 20 4 194 P63/mmc 2.66 6h 6g 2d 2a 4f , vol=540.1 ų 0.698, -0.755, 0.162, 0.095 ID 15-15: * 20 4 194 P63/mmc 2.66 6h 6g 2d 2a 4f , vol=540.1 ų 0.517, -1.312, 0.170, 0.039 ID 16-17: * 20 4 194 P63/mmc 2.66 6h 6g 2d 2a 4f , vol=540.1 ų 0.379, -1.051, 0.177, 0.153 WP #2: spg=194, count=4, dof=2, n_wps=5, wyckoff=[['6h', '6g'], ['4f'], ['2d', '2a']] ID 17-1: * 20 4 194 P63/mmc 2.66 6h 6g 4f 2d 2a , vol=540.1 ų 0.707, -2.973, 0.069, 0.097 78.602, 0.356, 7.700, -32.4, 25.2s [best-energy-ok] ID 18-6: * 20 4 194 P63/mmc 2.66 6h 6g 4f 2d 2a , vol=540.1 ų 0.985, -3.537, 0.001, 0.392 4.404, 0.998, 0.024, -0.3, 4.5s [best-energy-ok] ID 19-7: * 20 4 194 P63/mmc 2.66 6h 6g 4f 2d 2a , vol=540.1 ų 0.866, -2.817, 0.037, 0.095 50.047, 0.739, 3.122, -19.5, 19.6s ID 20-9: * 20 4 194 P63/mmc 2.66 6h 6g 4f 2d 2a , vol=540.1 ų 0.705, -2.972, 0.069, 0.297 ID 21-14: * 20 4 194 P63/mmc 2.66 6h 6g 4f 2d 2a , vol=540.1 ų 0.985, -3.537, 0.001, 0.392 4.404, 0.998, 0.024, -0.3, 4.5s Refinement failed; continuing search without refined metrics. ID 22-15: * 20 4 194 P63/mmc 2.66 6h 6g 4f 2d 2a , vol=540.1 ų 0.866, -2.817, 0.038, 0.092 [refine-failed] ID 23-16: * 20 4 194 P63/mmc 2.66 6h 6g 4f 2d 2a , vol=540.1 ų 0.705, -2.971, 0.070, 0.428 Metrics: Wr=4.4045, R2=0.9980, Chi2=0.0242, score=-0.2697, accepted=True, E=-3.5372, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.4045, R2=0.9980, Chi2=0.0242 Best structure saved to 0510/cifs/Match_Cl3MgRb_194.cif Accepted solution: spg=194, Wr=4.4045, R2=0.9980, Chi2=0.0242, score=-0.2697, E=-3.5372, dE=0.0000, Good fit found early: spg=194, R2=0.9980, Chi2=0.0242, dE_global=0.0000. Stopping search after pair 2/223 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 20.6s 2) Structure inference: 19m 46.7s Total: 30m 07.3s Best solution: spg=194, Wr=4.4045, R2=0.9980, Chi2=0.0242, score=-0.2697, E=-3.5372, dE=0.0000, Return best result in spg=194. Best inferred-SG score observed: -0.2697