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InPd3_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaInPd3
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9991
Chi20.0076
Rwp/Wr2.9101
Statusaccepted
Valid Structures10
Candidates415
Total Time28m 37.1s
Search Details
Phase 1 SGs71
Phase 2 Pairs329
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
305 1 146 985.8 0.0859 200 13 11.799 12.362 7.449 306 1 194 651.9 0.1396 144 19 11.819 4.773 33.040 307 1 166 1124.4 0.2198 80 15 12.407 14.011 6.614 308 1 149 522.0 0.1343 159 25 12.476 5.882 17.421 309 1 149 528.3 0.1470 207 19 13.021 4.925 25.148 310 1 166 1134.9 0.2076 88 16 13.172 9.844 13.523 311 1 166 1218.9 0.1980 84 17 13.466 13.070 8.240 312 1 110 1010.7 0.2846 128 10 13.680 14.719 4.665 313 1 166 1228.1 0.2045 84 17 13.692 12.095 9.693 314 1 143 420.9 0.2035 180 24 13.801 12.668 3.028 315 1 145 389.1 0.1875 176 30 14.140 7.440 8.118 316 1 143 403.2 0.1912 168 30 14.173 8.806 6.004 317 1 143 389.1 0.1875 180 30 14.300 7.440 8.118 318 1 145 403.2 0.1912 176 30 14.506 8.806 6.004 319 1 155 1124.4 0.2198 114 15 14.811 14.011 6.614 320 1 145 420.9 0.2035 216 24 15.118 12.668 3.028 321 1 155 1134.9 0.2076 119 16 15.317 9.844 13.523 322 1 148 1134.9 0.2076 124 16 15.635 9.844 13.523 323 1 155 1218.9 0.1980 118 17 15.960 13.070 8.240 324 1 155 1228.1 0.2045 117 17 16.160 12.095 9.693 325 1 148 1124.4 0.2198 136 15 16.177 14.011 6.614 326 1 146 958.9 0.1766 196 15 16.429 13.995 5.653 327 1 148 1218.9 0.1980 136 17 17.135 13.070 8.240 328 1 148 1228.1 0.2045 132 17 17.164 12.095 9.693 329 2 165 792.1 0.1986 306 27 25.873 6.084 24.710 [Pair 1/329] vol=99.2 ų, spg=139, dims= 2.923 11.613: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['2b'], ['4e', '2a']] WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['2a'], ['4d', '2b']] [Pair 2/329] vol=132.3 ų, spg=139, dims= 4.133 7.743: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['2b'], ['4e', '2a']] WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['2a'], ['4d', '2b']] ID 1-1: * 8 2 139 I4/mmm 10.90 2a 4d 2b , vol=132.3 ų 0.988, -5.030, 0.001, 0.000 2.910, 0.999, 0.008, 0.3, 8.8s [best-energy-ok] Metrics: Wr=2.9101, R2=0.9991, Chi2=0.0076, score=0.3332, accepted=True, E=-5.0298, dE=0.0000 Final refinement results: Wr=2.9101, R2=0.9991, Chi2=0.0076 Best structure saved to 0510/cifs/Match_InPd3_139.cif Accepted solution: spg=139, Wr=2.9101, R2=0.9991, Chi2=0.0076, score=0.3332, E=-5.0298, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 1 structures have been explored [Pair 3/329] vol=264.5 ų, spg=139, dims= 5.845 7.742: 1 WP choices. WP #1: spg=139, count=9, dof=2, n_wps=4, wyckoff=[['4e'], ['4e', '4d', '4c']] ID 2-15: * 16 4 139 I4/mmm 10.90 4e 4e 4d 4c , vol=264.5 ų nan, -1.284, 0.000, 0.000 [Pair 4/329] vol=264.5 ų, spg=140, dims= 5.845 7.742: 4 WP choices. WP #1: spg=140, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8h', '4b']] ID 3-3: * 16 3 140 I4/mcm 10.90 4a 8h 4b , vol=264.5 ų 0.988, -5.008, 0.003, 0.168 2.918, 0.999, 0.008, 0.3, 2.1s [best-energy-ok] ID 4-4: * 16 3 140 I4/mcm 10.90 4a 8h 4b , vol=264.5 ų 0.988, -5.008, 0.003, 0.168 2.918, 0.999, 0.008, 0.3, 1.9s Metrics: Wr=2.9178, R2=0.9991, Chi2=0.0076, score=0.3301, accepted=True, E=-5.0075, dE=0.0223 Final refinement results: Wr=2.9178, R2=0.9991, Chi2=0.0076 Best structure saved to 0510/cifs/Match_InPd3_140.cif Accepted solution: spg=140, Wr=2.9178, R2=0.9991, Chi2=0.0076, score=0.3301, E=-5.0075, dE=0.0223, Good fit found for spg=140, but skipping early stop because only 4 structures have been explored WP #2: spg=140, count=2, dof=1, n_wps=3, wyckoff=[['4c'], ['8h', '4a']] Accepted solution: spg=140, Wr=2.9178, R2=0.9991, Chi2=0.0076, score=0.3301, E=-5.0075, dE=0.0223, Good fit found for spg=140, but skipping early stop because only 4 structures have been explored WP #3: spg=140, count=2, dof=1, n_wps=3, wyckoff=[['4b'], ['8h', '4a']] ID 5-3: * 16 3 140 I4/mcm 10.90 4b 8h 4a , vol=264.5 ų 0.988, -5.006, 0.004, 0.169 2.920, 0.999, 0.008, 0.3, 1.8s [best-energy-ok] ID 6-4: * 16 3 140 I4/mcm 10.90 4b 8h 4a , vol=264.5 ų 0.988, -5.006, 0.004, 0.169 2.920, 0.999, 0.008, 0.3, 1.9s Metrics: Wr=2.9198, R2=0.9991, Chi2=0.0076, score=0.3293, accepted=True, E=-5.0057, dE=0.0241 Accepted solution: spg=140, Wr=2.9178, R2=0.9991, Chi2=0.0076, score=0.3301, E=-5.0075, dE=0.0223, Good fit found for spg=140, but skipping early stop because only 6 structures have been explored WP #4: spg=140, count=5, dof=1, n_wps=3, wyckoff=[['4a'], ['8h', '4d']] Accepted solution: spg=140, Wr=2.9178, R2=0.9991, Chi2=0.0076, score=0.3301, E=-5.0075, dE=0.0223, Good fit found for spg=140, but skipping early stop because only 6 structures have been explored [Pair 5/329] vol=264.5 ų, spg=140, dims= 4.134 15.480: 4 WP choices. WP #1: spg=140, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8h', '4b']] WP #2: spg=140, count=2, dof=1, n_wps=3, wyckoff=[['4c'], ['8h', '4a']] WP #3: spg=140, count=2, dof=1, n_wps=3, wyckoff=[['4b'], ['8h', '4a']] WP #4: spg=140, count=5, dof=1, n_wps=3, wyckoff=[['4a'], ['8h', '4d']] [Pair 6/329] vol=267.3 ų, spg=194, dims= 6.314 7.742: 1 WP choices. WP #1: spg=194, count=12, dof=1, n_wps=4, wyckoff=[['2c', '2a'], ['6h', '6g']] ID 7-5: * 16 3 194 P63/mmc 10.78 2c 2a 6h 6g , vol=267.3 ų 0.112, -4.813, 0.045, 0.066 [Pair 7/329] vol=264.5 ų, spg=139, dims= 4.134 15.480: 1 WP choices. WP #1: spg=139, count=9, dof=2, n_wps=4, wyckoff=[['4e'], ['4e', '4d', '4c']] ID 8-1: * 16 4 139 I4/mmm 10.90 4e 4e 4d 4c , vol=264.5 ų 0.988, -5.023, 0.002, 0.046 2.952, 0.999, 0.008, 0.3, 2.4s [best-energy-ok] ID 9-3: * 16 4 139 I4/mmm 10.90 4e 4e 4d 4c , vol=264.5 ų 0.988, -5.023, 0.002, 0.092 2.951, 0.999, 0.008, 0.3, 2.2s [best-energy-ok] ID 10-4: * 16 4 139 I4/mmm 10.90 4e 4e 4d 4c , vol=264.5 ų 0.988, -5.022, 0.002, 0.258 2.952, 0.999, 0.008, 0.3, 2.4s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=2.9514, R2=0.9991, Chi2=0.0078, score=0.3166, accepted=True, E=-5.0227, dE=0.0071 Early stop: excellent solution found. Final refinement results: Wr=2.9514, R2=0.9991, Chi2=0.0078 Best structure saved to 0510/cifs/Match_InPd3_139.cif Accepted solution: spg=139, Wr=2.9514, R2=0.9991, Chi2=0.0078, score=0.3166, E=-5.0227, dE=0.0071, Good fit found early: spg=139, R2=0.9991, Chi2=0.0078, dE_global=0.0071. Stopping search after pair 7/329 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 42.4s 2) Structure inference: 23m 54.7s Total: 28m 37.1s Best solution: spg=139, Wr=2.9101, R2=0.9991, Chi2=0.0076, score=0.3332, E=-5.0298, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: 0.3332