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CRh3Yb_221
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCRh3Yb
Crystal Systemcubic
Input SG221
Solved SG221
R20.9988
Chi20.0137
Rwp/Wr3.4858
Statusaccepted
Valid Structures14
Candidates791
Total Time6m 49.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs288
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
259 2 166 1024.6 0.0004 112 13 1.692 16.546 4.321 260 1 146 849.6 0.0003 188 13 1.699 11.701 7.165 261 4 139 600.8 0.0004 200 14 1.748 5.851 17.551 262 1 160 849.6 0.0002 356 12 1.787 5.849 28.679 263 2 164 367.9 0.0005 164 26 1.816 5.851 12.411 264 2 194 585.0 0.0005 92 30 1.877 9.554 7.400 265 4 185 424.8 0.0002 406 26 1.945 5.849 14.340 266 1 148 1201.3 0.0003 185 14 2.038 16.546 5.067 267 2 157 424.8 0.0002 452 26 2.052 5.849 14.340 268 2 166 1201.3 0.0003 200 14 2.118 16.546 5.067 269 2 166 1091.0 0.0005 120 16 2.122 15.479 5.258 270 2 167 1331.2 0.0005 126 13 2.161 14.331 7.484 271 2 166 1062.0 0.0002 440 12 2.221 5.849 35.849 272 2 167 1201.6 0.0004 168 14 2.278 8.275 20.263 273 2 167 1269.3 0.0005 132 15 2.278 18.500 4.283 274 2 167 1315.7 0.0005 126 15 2.317 17.552 4.931 275 1 148 1201.6 0.0004 180 14 2.358 8.275 20.263 276 1 148 1331.2 0.0005 175 13 2.546 14.331 7.484 277 2 166 1331.2 0.0005 196 13 2.695 14.331 7.484 278 2 166 1201.6 0.0004 240 14 2.722 8.275 20.263 279 1 148 1269.3 0.0005 200 15 2.804 18.500 4.283 280 1 148 1315.7 0.0005 190 15 2.845 17.552 4.931 281 2 166 1269.3 0.0005 212 15 2.887 18.500 4.283 282 2 166 1315.7 0.0005 202 15 2.934 17.552 4.931 283 2 194 939.7 0.0005 188 25 3.008 19.107 2.972 284 2 179 1228.7 0.0005 650 25 6.396 21.890 2.961 285 2 166 1049.9 0.0546 172 13 15.005 10.156 11.753 286 1 146 865.7 0.0611 272 13 17.918 6.221 25.834 287 1 160 865.7 0.0611 324 13 19.556 6.221 25.834 288 2 179 1216.1 0.0344 630 25 35.014 20.822 3.239 [Pair 1/288] vol=163.5 ų, spg=65, dims= 4.137 4.777 8.271: 4 WP choices. WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['4e', '2d'], ['2a']] WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2d'], ['2c']] WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2b'], ['2d']] WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['4e', '2b'], ['2a']] [Pair 2/288] vol=163.5 ų, spg=65, dims= 4.137 8.271 4.777: 4 WP choices. WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['4e', '2d'], ['2a']] WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2d'], ['2c']] ID 1-1: * 10 3 65 Cmmm 10.03 2a 4e 2d 2c , vol=163.5 ų 0.342, -4.258, 0.289, 0.000 WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2b'], ['2d']] WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['4e', '2b'], ['2a']] ID 2-1: * 10 3 65 Cmmm 10.03 2d 4e 2b 2a , vol=163.5 ų 0.246, -2.983, 0.157, 0.000 [Pair 3/288] vol=163.5 ų, spg=65, dims= 4.777 4.137 8.271: 4 WP choices. WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['4e', '2d'], ['2a']] WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2d'], ['2c']] WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2b'], ['2d']] WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['4e', '2b'], ['2a']] [Pair 4/288] vol=163.5 ų, spg=65, dims= 4.777 8.271 4.137: 4 WP choices. WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['4e', '2d'], ['2a']] ID 3-1: * 10 3 65 Cmmm 10.03 2c 4e 2d 2a , vol=163.5 ų 0.442, -4.086, 0.149, 0.000 WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2d'], ['2c']] ID 4-1: * 10 3 65 Cmmm 10.03 2a 4e 2d 2c , vol=163.5 ų 0.435, -6.190, 0.025, 0.000 WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2b'], ['2d']] ID 5-1: * 10 3 65 Cmmm 10.03 2a 4e 2b 2d , vol=163.5 ų 0.450, -5.744, 0.145, 0.000 WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['4e', '2b'], ['2a']] ID 6-1: * 10 3 65 Cmmm 10.03 2d 4e 2b 2a , vol=163.5 ų 0.297, -3.983, 0.191, 0.000 [Pair 5/288] vol=163.5 ų, spg=65, dims= 8.271 4.137 4.777: 4 WP choices. WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['4e', '2d'], ['2a']] WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2d'], ['2c']] ID 7-1: * 10 3 65 Cmmm 10.03 2a 4e 2d 2c , vol=163.5 ų 0.342, -4.258, 0.289, 0.000 WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2b'], ['2d']] WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['4e', '2b'], ['2a']] ID 8-1: * 10 3 65 Cmmm 10.03 2d 4e 2b 2a , vol=163.5 ų 0.246, -2.983, 0.157, 0.000 [Pair 6/288] vol=163.5 ų, spg=65, dims= 8.271 4.777 4.137: 4 WP choices. WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['4e', '2d'], ['2a']] ID 9-1: * 10 3 65 Cmmm 10.03 2c 4e 2d 2a , vol=163.5 ų 0.442, -4.086, 0.149, 0.000 WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2d'], ['2c']] ID 10-1: * 10 3 65 Cmmm 10.03 2a 4e 2d 2c , vol=163.5 ų 0.435, -6.190, 0.025, 0.000 WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['4e', '2b'], ['2d']] ID 11-1: * 10 3 65 Cmmm 10.03 2a 4e 2b 2d , vol=163.5 ų 0.450, -5.743, 0.145, 0.000 WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['4e', '2b'], ['2a']] ID 12-1: * 10 3 65 Cmmm 10.03 2d 4e 2b 2a , vol=163.5 ų 0.297, -3.982, 0.192, 0.000 [Pair 7/288] vol=70.8 ų, spg=221, dims= 4.136: 2 WP choices. WP #1: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1b'], ['3d'], ['1a']] ID 13-1: * 5 1 221 Pm-3m 11.59 1b 3d 1a , vol=70.8 ų 0.359, -3.693, 0.133, 0.000 WP #2: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1a'], ['3d'], ['1b']] ID 14-1: * 5 1 221 Pm-3m 11.59 1a 3d 1b , vol=70.8 ų 0.987, -6.992, 0.001, 0.000 3.486, 0.999, 0.014, 0.1, 9.4s [best-energy-ok] Metrics: Wr=3.4858, R2=0.9988, Chi2=0.0137, score=0.1011, accepted=True, E=-6.9924, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.4858, R2=0.9988, Chi2=0.0137 Best structure saved to 0510/cifs/Match_CRh3Yb_221.cif Accepted solution: spg=221, Wr=3.4858, R2=0.9988, Chi2=0.0137, score=0.1011, E=-6.9924, dE=0.0000, Good fit found early: spg=221, R2=0.9988, Chi2=0.0137, dE_global=0.0000. Stopping search after pair 7/288 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 29.0s 2) Structure inference: 1m 20.1s Total: 6m 49.2s Best solution: spg=221, Wr=3.4858, R2=0.9988, Chi2=0.0137, score=0.1011, E=-6.9924, dE=0.0000, Return best result in spg=221. Best inferred-SG score observed: 0.1011