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Pa3Te_221
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPa3Te
Crystal Systemcubic
Input SG221
Solved SG221
R20.9991
Chi20.0115
Rwp/Wr3.0603
Statusaccepted
Valid Structures10
Candidates677
Total Time6m 02.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs340
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
313 2 194 664.8 0.0017 90 26 2.384 6.473 18.321 314 1 82 887.0 0.0017 116 15 2.435 12.955 5.286 315 1 150 664.8 0.0017 95 30 2.625 7.474 13.740 316 1 153 664.8 0.0017 95 30 2.625 7.474 13.740 317 1 151 664.8 0.0017 95 30 2.625 7.474 13.740 318 2 193 649.2 0.0031 68 27 2.646 13.993 3.828 319 1 149 664.8 0.0017 107 30 2.785 7.474 13.740 320 2 165 649.2 0.0031 90 27 3.044 13.993 3.828 321 1 149 649.2 0.0031 93 27 3.094 13.993 3.828 322 1 186 664.8 0.0017 156 26 3.139 6.473 18.321 323 1 150 649.2 0.0031 113 27 3.411 13.993 3.828 324 1 153 649.2 0.0031 113 27 3.411 13.993 3.828 325 1 151 649.2 0.0031 113 27 3.411 13.993 3.828 326 2 185 664.8 0.0017 186 26 3.427 6.473 18.321 327 2 185 649.2 0.0031 115 27 3.441 13.993 3.828 328 2 164 664.8 0.0017 197 30 3.779 7.474 13.740 329 1 145 664.8 0.0017 216 30 3.957 7.474 13.740 330 1 143 664.8 0.0017 240 30 4.171 7.474 13.740 331 1 143 649.2 0.0031 192 27 4.446 13.993 3.828 332 1 145 649.2 0.0031 232 27 4.887 13.993 3.828 333 2 166 566.5 0.1039 76 10 6.716 5.403 22.408 334 1 194 873.5 0.0230 68 29 7.127 6.234 25.955 335 2 148 566.5 0.1039 86 10 7.145 5.403 22.408 336 1 155 1174.2 0.0233 108 14 7.402 6.880 28.641 337 1 166 1422.0 0.0331 74 13 7.493 11.237 13.003 338 2 166 1174.2 0.0233 164 14 9.121 6.880 28.641 339 1 194 901.4 0.0867 53 26 10.310 15.856 4.140 340 1 146 1422.0 0.0331 236 13 13.382 11.237 13.003 [Pair 1/340] vol=55.4 ų, spg=191, dims= 3.737 4.577: 3 WP choices. WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['2c', '1b'], ['1a']] WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['3f'], ['1a']] WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['3g'], ['1a']] [Pair 2/340] vol=110.8 ų, spg=191, dims= 5.287 4.576: 3 WP choices. WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['2c', '1b'], ['1a']] ID 1-1: * 4 2 191 P6/mmm 12.30 2c 1b 1a , vol=110.8 ų 0.730, -6.903, 0.152, 0.000 52.967, 0.716, 3.440, -20.8, 10.8s [best-energy-ok] Metrics: Wr=52.9668, R2=0.7161, Chi2=3.4405, score=-20.8007, accepted=False, E=-6.9027, dE=0.0000 Final refinement results: Wr=52.9668, R2=0.7161, Chi2=3.4405 Best structure saved to 0510/cifs/Match_Pa3Te_191.cif WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['3f'], ['1a']] ID 2-1: * 4 2 191 P6/mmm 12.30 3f 1a , vol=110.8 ų 0.297, -6.397, 0.231, 0.000 WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['3g'], ['1a']] ID 3-1: * 4 2 191 P6/mmm 12.30 3g 1a , vol=110.8 ų 0.426, -7.842, 0.032, 0.000 [Pair 3/340] vol=78.3 ų, spg=191, dims= 5.287 3.236: 3 WP choices. WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['2c', '1b'], ['1a']] WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['3f'], ['1a']] WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['3g'], ['1a']] ID 4-1: * 4 2 191 P6/mmm 17.40 3g 1a , vol=78.3 ų 0.678, -7.735, 0.271, 0.000 [Pair 4/340] vol=95.9 ų, spg=221, dims= 4.577: 2 WP choices. WP #1: spg=221, count=2, dof=0, n_wps=2, wyckoff=[['3c'], ['1b']] WP #2: spg=221, count=24, dof=0, n_wps=2, wyckoff=[['3d'], ['1b']] ID 5-1: * 4 1 221 Pm-3m 14.21 3d 1b , vol=95.9 ų 0.987, -8.321, 0.001, 0.000 3.060, 0.999, 0.011, 0.3, 1.9s [best-energy-ok] Metrics: Wr=3.0603, R2=0.9991, Chi2=0.0115, score=0.2722, accepted=True, E=-8.3207, dE=0.0000 Final refinement results: Wr=3.0603, R2=0.9991, Chi2=0.0115 Best structure saved to 0510/cifs/Match_Pa3Te_221.cif Accepted solution: spg=221, Wr=3.0603, R2=0.9991, Chi2=0.0115, score=0.2722, E=-8.3207, dE=0.0000, Good fit found for spg=221, but skipping early stop because only 5 structures have been explored [Pair 5/340] vol=55.4 ų, spg=164, dims= 3.737 4.577: 1 WP choices. WP #1: spg=164, count=3, dof=1, n_wps=3, wyckoff=[['2d', '1a'], ['1b']] [Pair 6/340] vol=78.3 ų, spg=164, dims= 5.287 3.236: 1 WP choices. WP #1: spg=164, count=3, dof=1, n_wps=3, wyckoff=[['2d', '1a'], ['1b']] [Pair 7/340] vol=110.8 ų, spg=164, dims= 5.287 4.576: 1 WP choices. WP #1: spg=164, count=3, dof=1, n_wps=3, wyckoff=[['2d', '1a'], ['1b']] ID 6-1: * 4 3 164 P-3m1 12.30 2d 1a 1b , vol=110.8 ų 0.730, -6.903, 0.152, 0.000 ID 7-2: * 4 3 164 P-3m1 12.30 2d 1a 1b , vol=110.8 ų 0.715, -6.358, 0.144, 0.000 ID 8-3: * 4 3 164 P-3m1 12.30 2d 1a 1b , vol=110.8 ų 0.678, -6.917, 0.120, 0.278 ID 9-4: * 4 3 164 P-3m1 12.30 2d 1a 1b , vol=110.8 ų 0.678, -6.917, 0.120, 0.278 [Pair 8/340] vol=55.4 ų, spg=123, dims= 4.577 2.642: 6 WP choices. WP #1: spg=123, count=1, dof=1, n_wps=3, wyckoff=[['2g', '1c'], ['1d']] WP #2: spg=123, count=1, dof=1, n_wps=3, wyckoff=[['2g', '1b'], ['1a']] WP #3: spg=123, count=2, dof=1, n_wps=3, wyckoff=[['2g', '1a'], ['1d']] WP #4: spg=123, count=1, dof=0, n_wps=3, wyckoff=[['2e', '1a'], ['1c']] WP #5: spg=123, count=1, dof=0, n_wps=3, wyckoff=[['2f', '1c'], ['1b']] WP #6: spg=123, count=1, dof=0, n_wps=3, wyckoff=[['2f', '1b'], ['1a']] [Pair 9/340] vol=110.8 ų, spg=191, dims= 3.737 9.156: 3 WP choices. WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['2c', '1b'], ['1a']] WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['3f'], ['1a']] WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['3g'], ['1a']] ID 10-1: * 4 2 191 P6/mmm 12.31 3g 1a , vol=110.8 ų 0.207, -5.391, 0.001, 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 53.2s 2) Structure inference: 1m 09.2s Total: 6m 02.5s Best solution: spg=221, Wr=3.0603, R2=0.9991, Chi2=0.0115, score=0.2722, E=-8.3207, dE=0.0000, Return best result in spg=221. Best inferred-SG score observed: 0.2722