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EuPmPt2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaEuPmPt2
Crystal Systemcubic
Input SG225
Solved SG225
R20.999
Chi20.0084
Rwp/Wr3.1672
Statusaccepted
Valid Structures10
Candidates707
Total Time6m 04.6s
Search Details
Phase 1 SGs107
Phase 2 Pairs264
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
235 3 156 247.4 0.0003 360 20 1.251 5.126 10.874 236 2 164 738.6 0.0003 176 16 1.407 18.244 2.563 237 2 185 571.4 0.0002 280 18 1.510 5.127 25.098 238 1 160 854.7 0.0023 56 10 1.544 16.219 3.752 239 8 194 153.2 0.0070 112 13 1.628 3.490 14.517 240 1 144 554.3 0.0003 248 24 1.687 14.499 3.045 241 6 194 330.1 0.0013 140 20 1.689 5.127 14.499 242 2 164 349.9 0.0012 112 30 1.798 7.248 7.691 243 2 164 577.7 0.0013 94 27 2.114 13.566 3.625 244 5 166 854.7 0.0023 107 10 2.135 16.219 3.752 245 2 164 330.1 0.0013 224 20 2.136 5.127 14.499 246 2 156 153.2 0.0070 224 13 2.303 3.490 14.517 247 4 164 153.2 0.0070 224 13 2.303 3.490 14.517 248 1 146 854.7 0.0023 140 10 2.442 16.219 3.752 249 2 191 220.0 0.0810 28 16 2.868 4.185 14.509 250 7 186 153.2 0.0070 392 13 3.046 3.490 14.517 251 1 189 251.1 0.0924 26 24 3.776 6.325 7.249 252 8 194 220.0 0.0810 112 16 5.736 4.185 14.509 253 6 194 355.8 0.0175 200 20 5.877 4.473 20.531 254 2 164 735.6 0.0070 176 26 6.212 16.763 3.023 255 3 164 251.1 0.0924 75 24 6.413 6.325 7.249 256 2 164 355.8 0.0175 320 20 7.433 4.473 20.531 257 1 167 1149.2 0.0892 35 16 7.617 9.961 13.376 258 2 156 220.1 0.0865 224 16 8.330 4.185 14.506 259 4 164 220.1 0.0865 224 16 8.330 4.185 14.506 260 1 160 863.1 0.0881 78 15 9.513 11.301 7.804 261 7 186 220.0 0.0810 392 16 10.732 4.185 14.509 262 1 146 863.1 0.0881 116 15 11.601 11.301 7.804 263 5 166 863.1 0.0881 118 15 11.701 11.301 7.804 264 3 156 251.1 0.0924 252 24 11.754 6.325 7.249 [Pair 1/264] vol=127.8 ų, spg=191, dims= 7.248 2.809: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['1a'], ['2e']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['1a'], ['2d']] ID 1-1: * 4 2 191 P6/mmm 8.93 1b 1a 2d , vol=127.8 ų 0.124, -2.481, 0.101, 0.000 WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1b'], ['2d']] ID 2-1: * 4 2 191 P6/mmm 8.93 1a 1b 2d , vol=127.8 ų 0.132, -2.546, 0.115, 0.000 [Pair 2/264] vol=144.0 ų, spg=139, dims= 7.249 2.739: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']] [Pair 3/264] vol=127.8 ų, spg=164, dims= 7.248 2.809: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['1a'], ['2d']] ID 3-1: * 4 3 164 P-3m1 8.93 1b 1a 2d , vol=127.8 ų 0.124, -2.481, 0.101, 0.000 ID 4-2: * 4 3 164 P-3m1 8.93 1b 1a 2d , vol=127.8 ų 0.132, -2.546, 0.115, 0.000 [Pair 4/264] vol=380.9 ų, spg=225, dims= 7.249: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 5-1: * 16 1 225 Fm-3m 11.98 4b 4a 8c , vol=380.9 ų 0.987, -7.771, 0.017, 0.000 3.167, 0.999, 0.008, 0.2, 8.1s [best-energy-ok] Metrics: Wr=3.1672, R2=0.9990, Chi2=0.0084, score=0.2299, accepted=True, E=-7.7715, dE=0.0000 Final refinement results: Wr=3.1672, R2=0.9990, Chi2=0.0084 Best structure saved to 0510/cifs/Match_EuPmPt2_225.cif Accepted solution: spg=225, Wr=3.1672, R2=0.9990, Chi2=0.0084, score=0.2299, E=-7.7715, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 5 structures have been explored [Pair 5/264] vol=380.9 ų, spg=216, dims= 7.249: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']] ID 6-1: * 16 1 216 F-43m 11.98 4d 4b 4c 4a , vol=380.9 ų 0.987, -7.397, 0.033, 0.000 4.708, 0.998, 0.019, -0.4, 2.0s [Pair 6/264] vol=82.5 ų, spg=164, dims= 5.126 3.624: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['1a'], ['2d']] ID 7-2: * 4 3 164 P-3m1 13.84 1b 1a 2d , vol=82.5 ų 0.904, -5.859, 0.082, 0.000 29.171, 0.914, 0.712, -10.4, 8.6s [Pair 7/264] vol=82.5 ų, spg=191, dims= 5.126 3.624: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['1a'], ['2e']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['1a'], ['2d']] ID 8-1: * 4 2 191 P6/mmm 13.84 1b 1a 2d , vol=82.5 ų 0.901, -5.408, 0.023, 0.000 36.712, 0.864, 1.127, -13.6, 13.3s WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1b'], ['2d']] ID 9-1: * 4 2 191 P6/mmm 13.84 1a 1b 2d , vol=82.5 ų 0.904, -5.859, 0.082, 0.000 29.171, 0.914, 0.712, -10.4, 9.1s [Pair 8/264] vol=144.0 ų, spg=119, dims= 7.249 2.739: 3 WP choices. WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['2d'], ['4e']] WP #2: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2d'], ['2a'], ['4e']] WP #3: spg=119, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2d'], ['2c', '2b']] [Pair 9/264] vol=55.0 ų, spg=164, dims= 2.959 7.248: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['1a'], ['2d']] [Pair 10/264] vol=55.0 ų, spg=191, dims= 2.959 7.248: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['1a'], ['2e']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['1a'], ['2d']] WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1b'], ['2d']] [Pair 11/264] vol=190.4 ų, spg=139, dims= 7.249 3.624: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']] ID 10-1: * 8 2 139 I4/mmm 11.98 2b 2a 4d , vol=190.4 ų 0.373, 0.644, 0.238, 0.000 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 24.3s 2) Structure inference: 1m 40.3s Total: 6m 04.6s Best solution: spg=225, Wr=3.1672, R2=0.9990, Chi2=0.0084, score=0.2299, E=-7.7715, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.2299