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PmRh2Zn_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPmRh2Zn
Crystal Systemcubic
Input SG225
Solved SG166
R20.9988
Chi20.0106
Rwp/Wr3.5028
Statusaccepted
Valid Structures10
Candidates661
Total Time7m 39.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs241
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
206 2 167 1271.5 0.0560 104 15 8.151 12.798 8.964 207 3 122 529.0 0.1732 100 16 8.348 5.998 14.703 208 2 164 449.2 0.1682 86 23 8.378 11.691 3.795 209 2 164 308.5 0.3307 64 27 8.478 8.765 4.638 210 1 76 526.3 0.0452 208 24 8.509 11.438 4.023 211 1 160 652.9 0.2689 68 14 8.566 10.401 6.970 212 2 191 393.5 0.3169 48 30 8.577 8.744 5.944 213 3 141 529.0 0.1732 117 16 9.029 5.998 14.703 214 1 161 1271.5 0.0560 128 15 9.043 12.798 8.964 215 1 148 1271.5 0.0560 128 15 9.043 12.798 8.964 216 5 166 601.2 0.3952 102 8 9.096 15.173 3.015 217 3 82 534.8 0.0701 248 16 9.205 10.729 4.646 218 3 122 535.4 0.2598 87 16 9.213 7.590 9.293 219 2 167 1286.6 0.0853 89 16 9.251 9.293 17.204 220 2 164 386.2 0.0801 282 18 9.301 4.744 19.811 221 1 146 657.0 0.2012 140 11 9.819 5.457 25.478 222 1 166 1286.6 0.0853 104 16 10.000 9.293 17.204 223 2 182 393.5 0.3173 68 29 10.048 8.744 5.944 224 1 146 601.2 0.3952 132 8 10.348 15.173 3.015 225 1 146 652.9 0.2689 104 14 10.593 10.401 6.970 226 5 166 652.9 0.2689 104 14 10.593 10.401 6.970 227 5 166 655.2 0.3762 102 11 10.752 15.181 3.283 228 2 164 546.1 0.1574 168 17 10.887 17.529 2.052 229 2 185 393.5 0.3173 98 26 11.444 8.744 5.944 230 1 161 1286.6 0.0853 140 16 11.602 9.293 17.204 231 1 148 1286.6 0.0853 140 16 11.602 9.293 17.204 232 1 160 657.0 0.2012 210 11 12.026 5.457 25.478 233 1 146 655.2 0.3762 132 11 12.231 15.181 3.283 234 2 164 393.5 0.3169 102 30 12.504 8.744 5.944 235 2 164 528.5 0.1054 192 30 12.798 8.493 8.461 236 3 82 541.8 0.2617 324 8 13.051 15.181 2.351 237 5 166 657.0 0.2012 250 11 13.121 5.457 25.478 238 3 82 529.0 0.1732 268 16 13.666 5.998 14.703 239 2 164 557.6 0.0673 464 21 14.389 4.798 27.972 240 3 82 535.4 0.2587 248 17 15.979 7.590 9.293 241 1 144 393.5 0.3169 168 30 16.047 8.744 5.944 [Pair 1/241] vol=283.6 ų, spg=225, dims= 6.570: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']] ID 1-1: * 16 1 225 Fm-3m 9.75 4b 8c 4a , vol=283.6 ų 0.985, -5.698, 0.003, 0.000 11.599, 0.986, 0.116, -3.2, 8.5s [best-energy-ok] Metrics: Wr=11.5993, R2=0.9864, Chi2=0.1164, score=-3.1834, accepted=True, E=-5.6976, dE=0.0000 Final refinement results: Wr=11.5993, R2=0.9864, Chi2=0.1164 Best structure saved to 0510/cifs/Match_PmRh2Zn_225.cif Accepted solution: spg=225, Wr=11.5993, R2=0.9864, Chi2=0.1164, score=-3.1834, E=-5.6976, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/241] vol=283.6 ų, spg=216, dims= 6.570: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']] ID 2-1: * 16 1 216 F-43m 9.75 4d 4c 4a 4b , vol=283.6 ų 0.983, -5.612, 0.019, 0.000 13.483, 0.982, 0.157, -4.0, 2.1s [best-energy-ok] Metrics: Wr=13.4834, R2=0.9816, Chi2=0.1573, score=-3.9524, accepted=False, E=-5.6116, dE=0.0860 Final refinement results: Wr=13.4834, R2=0.9816, Chi2=0.1573 Best structure saved to 0510/cifs/Match_PmRh2Zn_216.cif [Pair 3/241] vol=293.1 ų, spg=69, dims= 5.876 6.571 7.590: 1 WP choices. WP #1: spg=69, count=1, dof=0, n_wps=3, wyckoff=[['4b'], ['8f'], ['4a']] ID 3-1: * 16 3 69 Fmmm 9.43 4b 8f 4a , vol=293.1 ų 0.577, -5.643, 0.011, 0.000 [Pair 4/241] vol=293.1 ų, spg=69, dims= 5.876 7.590 6.571: 1 WP choices. WP #1: spg=69, count=1, dof=0, n_wps=3, wyckoff=[['4b'], ['8f'], ['4a']] ID 4-1: * 16 3 69 Fmmm 9.43 4b 8f 4a , vol=293.1 ų 0.577, -5.643, 0.011, 0.000 [Pair 5/241] vol=293.1 ų, spg=69, dims= 6.571 5.876 7.590: 1 WP choices. WP #1: spg=69, count=1, dof=0, n_wps=3, wyckoff=[['4b'], ['8f'], ['4a']] ID 5-1: * 16 3 69 Fmmm 9.43 4b 8f 4a , vol=293.1 ų 0.577, -5.643, 0.011, 0.000 [Pair 6/241] vol=293.1 ų, spg=69, dims= 6.571 7.590 5.876: 1 WP choices. WP #1: spg=69, count=1, dof=0, n_wps=3, wyckoff=[['4b'], ['8f'], ['4a']] ID 6-1: * 16 3 69 Fmmm 9.43 4b 8f 4a , vol=293.1 ų 0.577, -5.643, 0.011, 0.000 [Pair 7/241] vol=293.1 ų, spg=69, dims= 7.590 5.876 6.571: 1 WP choices. WP #1: spg=69, count=1, dof=0, n_wps=3, wyckoff=[['4b'], ['8f'], ['4a']] ID 7-1: * 16 3 69 Fmmm 9.43 4b 8f 4a , vol=293.1 ų 0.577, -5.643, 0.011, 0.000 [Pair 8/241] vol=293.1 ų, spg=69, dims= 7.590 6.571 5.876: 1 WP choices. WP #1: spg=69, count=1, dof=0, n_wps=3, wyckoff=[['4b'], ['8f'], ['4a']] ID 8-1: * 16 3 69 Fmmm 9.43 4b 8f 4a , vol=293.1 ų 0.577, -5.643, 0.011, 0.000 [Pair 9/241] vol=212.7 ų, spg=166, dims= 4.646 11.383: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['6c'], ['3a']] ID 9-3: * 12 3 166 R-3m 9.75 3b 6c 3a , vol=212.7 ų 0.985, -5.695, 0.004, 0.211 3.503, 0.999, 0.011, 0.1, 2.5s [best-energy-ok] ID 10-4: * 12 3 166 R-3m 9.75 3b 6c 3a , vol=212.7 ų 0.985, -5.695, 0.004, 0.211 3.503, 0.999, 0.011, 0.1, 2.8s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.5028, R2=0.9988, Chi2=0.0106, score=0.0949, accepted=True, E=-5.6946, dE=0.0031 Early stop: excellent solution found. Final refinement results: Wr=3.5028, R2=0.9988, Chi2=0.0106 Best structure saved to 0510/cifs/Match_PmRh2Zn_166.cif Accepted solution: spg=166, Wr=3.5028, R2=0.9988, Chi2=0.0106, score=0.0949, E=-5.6946, dE=0.0031, Good fit found early: spg=166, R2=0.9988, Chi2=0.0106, dE_global=0.0031. Stopping search after pair 9/241 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 32.2s 2) Structure inference: 1m 07.2s Total: 7m 39.4s Best solution: spg=166, Wr=3.5028, R2=0.9988, Chi2=0.0106, score=0.0949, E=-5.6946, dE=0.0031, Return best result in spg=166. Best inferred-SG score observed: 0.0949