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ErPd2Pm_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaErPd2Pm
Crystal Systemcubic
Input SG225
Solved SG225
R20.9989
Chi20.0095
Rwp/Wr3.3276
Statusaccepted
Valid Structures10
Candidates724
Total Time6m 03.1s
Search Details
Phase 1 SGs107
Phase 2 Pairs266
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
235 2 164 542.8 0.0002 94 27 0.975 13.287 3.551 236 2 164 310.2 0.0002 224 20 0.985 5.022 14.203 237 4 166 537.2 0.0002 288 9 0.987 5.022 24.591 238 3 156 232.7 0.0002 360 20 1.053 5.022 10.652 239 2 191 569.7 0.0003 72 26 1.089 12.300 4.349 240 3 119 193.0 0.0937 6 10 1.094 7.101 3.827 241 2 164 694.5 0.0002 168 16 1.118 17.871 2.511 242 1 160 747.4 0.0002 202 12 1.133 5.924 24.597 243 2 182 569.7 0.0004 88 25 1.183 12.300 4.349 244 3 156 268.6 0.0002 432 19 1.209 5.022 12.296 245 1 144 521.6 0.0001 240 24 1.219 14.209 2.983 246 5 166 747.4 0.0002 241 12 1.238 5.924 24.597 247 2 185 569.7 0.0004 112 24 1.308 12.300 4.349 248 2 164 569.7 0.0003 104 26 1.309 12.300 4.349 249 2 185 537.2 0.0002 270 18 1.354 5.022 24.595 250 2 164 690.4 0.0002 160 26 1.445 16.407 2.961 251 1 107 193.0 0.0937 12 10 1.546 7.101 3.827 252 1 144 569.7 0.0003 224 26 1.921 12.300 4.349 253 2 191 207.0 0.0690 28 16 2.691 4.100 14.221 254 1 189 236.4 0.1162 26 24 4.140 6.199 7.104 255 8 194 207.0 0.0690 112 16 5.383 4.100 14.221 256 3 164 236.4 0.1162 75 24 7.031 6.199 7.104 257 2 156 207.0 0.0776 224 16 7.974 4.100 14.217 258 4 164 207.0 0.0776 224 16 7.974 4.100 14.217 259 6 194 333.8 0.0392 200 20 8.091 4.384 20.059 260 4 166 566.6 0.1256 84 15 9.505 9.319 7.533 261 1 160 811.2 0.0909 78 15 9.631 11.067 7.648 262 7 186 207.0 0.0690 392 16 10.071 4.100 14.221 263 2 164 333.8 0.0392 320 20 10.235 4.384 20.059 264 1 146 811.2 0.0909 116 15 11.745 11.067 7.648 265 5 166 811.2 0.0909 118 15 11.845 11.067 7.648 266 3 156 236.4 0.1162 252 24 12.887 6.199 7.104 [Pair 1/266] vol=358.2 ų, spg=225, dims= 7.102: 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 9.74 4b 8c 4a , vol=358.2 ų 0.987, -5.753, 0.001, 0.000 3.328, 0.999, 0.009, 0.2, 8.4s [best-energy-ok] Metrics: Wr=3.3276, R2=0.9989, Chi2=0.0095, score=0.1654, accepted=True, E=-5.7526, dE=0.0000 Final refinement results: Wr=3.3276, R2=0.9989, Chi2=0.0095 Best structure saved to 0510/cifs/Match_ErPd2Pm_225.cif Accepted solution: spg=225, Wr=3.3276, R2=0.9989, Chi2=0.0095, score=0.1654, E=-5.7526, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/266] vol=358.2 ų, spg=216, dims= 7.102: 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 9.74 4d 4c 4a 4b , vol=358.2 ų 0.987, -5.324, 0.016, 0.000 3.508, 0.999, 0.011, 0.1, 1.8s [Pair 3/266] vol=146.2 ų, spg=139, dims= 7.102 2.899: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']] [Pair 4/266] vol=77.6 ų, spg=164, dims= 5.022 3.552: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] ID 3-2: * 4 3 164 P-3m1 11.24 1b 2d 1a , vol=77.6 ų 0.844, -4.319, 0.134, 0.000 31.949, 0.897, 0.873, -11.6, 11.8s [Pair 5/266] vol=77.6 ų, spg=191, dims= 5.022 3.552: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['2e'], ['1a']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] ID 4-1: * 4 2 191 P6/mmm 11.24 1b 2d 1a , vol=77.6 ų 0.841, -4.251, 0.144, 0.000 32.036, 0.896, 0.878, -11.6, 12.6s WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2d'], ['1b']] ID 5-1: * 4 2 191 P6/mmm 11.24 1a 2d 1b , vol=77.6 ų 0.844, -4.319, 0.134, 0.000 31.949, 0.897, 0.873, -11.6, 11.7s [Pair 6/266] vol=51.7 ų, spg=164, dims= 2.899 7.103: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] [Pair 7/266] vol=51.7 ų, spg=191, dims= 2.899 7.103: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['2e'], ['1a']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2d'], ['1b']] [Pair 8/266] vol=120.1 ų, spg=164, dims= 7.101 2.751: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] ID 6-1: * 4 3 164 P-3m1 7.26 1b 2d 1a , vol=120.1 ų 0.076, -3.348, 0.152, 0.000 ID 7-2: * 4 3 164 P-3m1 7.26 1b 2d 1a , vol=120.1 ų 0.097, -3.359, 0.152, 0.000 [Pair 9/266] vol=120.1 ų, spg=191, dims= 7.101 2.751: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['2e'], ['1a']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] ID 8-1: * 4 2 191 P6/mmm 7.26 1b 2d 1a , vol=120.1 ų 0.076, -3.348, 0.152, 0.000 WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2d'], ['1b']] ID 9-1: * 4 2 191 P6/mmm 7.26 1a 2d 1b , vol=120.1 ų 0.097, -3.359, 0.152, 0.000 [Pair 10/266] vol=190.0 ų, spg=191, dims= 7.103 4.349: 2 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['1b', '1a'], ['4h'], ['2c']] WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['4h'], ['1b', '1a']] [Pair 11/266] vol=103.4 ų, spg=164, dims= 5.799 3.552: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['2d'], ['1a']] ID 10-1: * 4 3 164 P-3m1 8.43 1b 2d 1a , vol=103.4 ų 0.138, -3.173, 0.153, 0.089 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 13.8s 2) Structure inference: 1m 49.3s Total: 6m 03.1s Best solution: spg=225, Wr=3.3276, R2=0.9989, Chi2=0.0095, score=0.1654, E=-5.7526, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.1654