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PYb3_221
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPYb3
Crystal Systemcubic
Input SG221
Solved SG155
R20.9986
Chi20.0174
Rwp/Wr3.765
Statusaccepted
Valid Structures10
Candidates405
Total Time5m 20.1s
Search Details
Phase 1 SGs101
Phase 2 Pairs270
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
236 1 191 808.1 0.0044 49 28 2.416 9.303 10.781 237 2 193 808.1 0.0044 55 28 2.560 9.303 10.781 238 5 166 1206.4 0.0005 496 12 2.589 6.575 32.225 239 1 88 727.6 0.0508 26 9 2.618 9.303 8.408 240 2 165 1169.8 0.0005 228 29 2.699 18.593 3.907 241 1 141 1344.2 0.0055 66 16 3.044 18.621 3.877 242 2 142 1344.2 0.0069 102 9 3.168 18.621 3.877 243 1 163 1052.9 0.0038 70 29 3.182 10.737 10.545 244 2 140 851.7 0.0503 36 9 3.321 6.578 19.681 245 1 121 851.7 0.0209 62 11 3.363 6.578 19.681 246 2 165 1246.1 0.0008 238 30 3.397 18.600 4.159 247 1 186 808.1 0.0044 98 28 3.417 9.303 10.781 248 2 139 851.7 0.0209 81 11 3.844 6.578 19.681 249 2 165 1207.7 0.0009 386 24 4.126 6.576 32.248 250 2 185 808.1 0.0044 143 28 4.128 9.303 10.781 251 2 140 912.2 0.0383 54 11 4.133 9.303 10.540 252 2 194 1052.9 0.0038 120 29 4.166 10.737 10.545 253 1 194 1277.8 0.0048 95 26 4.228 9.303 17.049 254 1 110 1344.2 0.0069 156 12 4.467 18.621 3.877 255 1 194 1292.0 0.0078 68 27 4.471 16.113 5.746 256 4 194 808.1 0.0044 181 28 4.644 9.303 10.781 257 1 149 1052.9 0.0038 150 29 4.658 10.737 10.545 258 1 82 851.7 0.0209 124 11 4.756 6.578 19.681 259 1 121 939.1 0.0484 76 11 5.463 18.606 2.713 260 2 165 1052.9 0.0038 210 29 5.511 10.737 10.545 261 2 139 939.1 0.0484 78 11 5.535 18.606 2.713 262 1 163 1028.4 0.0196 70 30 6.147 13.689 6.337 263 2 165 1292.0 0.0078 226 24 7.702 16.113 5.746 264 1 82 939.1 0.0484 152 11 7.726 18.606 2.713 265 2 165 1278.4 0.0055 269 28 7.820 9.303 17.056 266 2 194 1028.4 0.0196 114 30 7.845 13.689 6.337 267 1 149 1028.4 0.0196 146 30 8.878 13.689 6.337 268 2 165 1028.4 0.0196 203 25 9.587 13.689 6.337 269 2 194 944.7 0.0424 120 27 9.979 16.105 4.206 270 2 165 945.1 0.0428 216 24 12.704 16.108 4.206 [Pair 1/270] vol=82.0 ų, spg=191, dims= 5.368 3.287: 3 WP choices. WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['1a'], ['2c', '1b']] WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['3f']] ID 1-1: * 4 2 191 P6/mmm 11.13 1a 3f , vol=82.0 ų 0.524, -1.917, 0.172, 0.000 WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['1a'], ['3g']] ID 2-1: * 4 2 191 P6/mmm 11.13 1a 3g , vol=82.0 ų 0.650, -2.303, 0.087, 0.000 [Pair 2/270] vol=100.5 ų, spg=221, dims= 4.649: 2 WP choices. WP #1: spg=221, count=2, dof=0, n_wps=2, wyckoff=[['1b'], ['3c']] ID 3-1: * 4 1 221 Pm-3m 9.09 1b 3c , vol=100.5 ų 0.952, -1.854, 0.176, 0.000 13.082, 0.983, 0.210, -3.8, 10.5s WP #2: spg=221, count=24, dof=0, n_wps=2, wyckoff=[['1b'], ['3d']] ID 4-1: * 4 1 221 Pm-3m 9.09 1b 3d , vol=100.5 ų 0.988, -2.948, 0.008, 0.000 3.828, 0.999, 0.018, -0.0, 2.4s [best-energy-ok] Metrics: Wr=3.8282, R2=0.9985, Chi2=0.0180, score=-0.0371, accepted=True, E=-2.9481, dE=0.0000 Final refinement results: Wr=3.8282, R2=0.9985, Chi2=0.0180 Best structure saved to 0510/cifs/Match_PYb3_221.cif Accepted solution: spg=221, Wr=3.8282, R2=0.9985, Chi2=0.0180, score=-0.0371, E=-2.9481, dE=0.0000, Good fit found for spg=221, but skipping early stop because only 4 structures have been explored [Pair 3/270] vol=82.0 ų, spg=164, dims= 5.368 3.287: 1 WP choices. WP #1: spg=164, count=3, dof=1, n_wps=3, wyckoff=[['1b'], ['2d', '1a']] [Pair 4/270] vol=82.0 ų, spg=187, dims= 5.368 3.287: 2 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2h', '1e']] WP #2: spg=187, count=11, dof=1, n_wps=3, wyckoff=[['1e'], ['2h', '1f']] [Pair 5/270] vol=301.4 ų, spg=166, dims= 6.575 8.051: 3 WP choices. WP #1: spg=166, count=29, dof=1, n_wps=3, wyckoff=[['3a'], ['6c', '3b']] ID 5-3: * 12 3 166 R-3m 9.09 3a 6c 3b , vol=301.4 ų 0.273, 0.106, 0.207, 0.023 ID 6-4: * 12 3 166 R-3m 9.09 3a 6c 3b , vol=301.4 ų 0.273, 0.106, 0.207, 0.023 WP #2: spg=166, count=1, dof=0, n_wps=2, wyckoff=[['3a'], ['9e']] ID 7-1: * 12 2 166 R-3m 9.09 3a 9e , vol=301.4 ų 0.988, -2.948, 0.008, 0.000 3.838, 0.999, 0.018, -0.0, 1.8s [best-energy-ok] Metrics: Wr=3.8376, R2=0.9985, Chi2=0.0181, score=-0.0409, accepted=True, E=-2.9482, dE=0.0000 Final refinement results: Wr=3.8376, R2=0.9985, Chi2=0.0181 Best structure saved to 0510/cifs/Match_PYb3_166.cif Accepted solution: spg=166, Wr=3.8376, R2=0.9985, Chi2=0.0181, score=-0.0409, E=-2.9482, dE=0.0000, Good fit found for spg=166, but skipping early stop because only 7 structures have been explored WP #3: spg=166, count=2, dof=0, n_wps=2, wyckoff=[['3a'], ['9d']] ID 8-1: * 12 2 166 R-3m 9.09 3a 9d , vol=301.4 ų 0.952, -1.855, 0.176, 0.000 13.189, 0.982, 0.214, -3.8, 5.8s Accepted solution: spg=166, Wr=3.8376, R2=0.9985, Chi2=0.0181, score=-0.0409, E=-2.9482, dE=0.0000, Good fit found for spg=166, but skipping early stop because only 8 structures have been explored [Pair 6/270] vol=301.4 ų, spg=155, dims= 6.575 8.051: 2 WP choices. WP #1: spg=155, count=1, dof=1, n_wps=2, wyckoff=[['3b'], ['9e']] ID 9-1: * 12 3 155 R32 9.09 3b 9e , vol=301.4 ų 0.988, -2.948, 0.008, 0.000 3.838, 0.999, 0.018, -0.0, 2.2s [best-energy-ok] ID 10-3: * 12 3 155 R32 9.09 3b 9e , vol=301.4 ų 0.897, -2.895, 0.015, 0.435 3.765, 0.999, 0.017, -0.0, 2.2s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.7650, R2=0.9986, Chi2=0.0174, score=-0.0117, accepted=True, E=-2.8948, dE=0.0533 Early stop: excellent solution found. Final refinement results: Wr=3.7650, R2=0.9986, Chi2=0.0174 Best structure saved to 0510/cifs/Match_PYb3_155.cif Accepted solution: spg=155, Wr=3.7650, R2=0.9986, Chi2=0.0174, score=-0.0117, E=-2.8948, dE=0.0533, Good fit found early: spg=155, R2=0.9986, Chi2=0.0174, dE_global=0.0533. Stopping search after pair 6/270 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 52.9s 2) Structure inference: 1m 27.1s Total: 5m 20.1s Best solution: spg=155, Wr=3.7650, R2=0.9986, Chi2=0.0174, score=-0.0117, E=-2.8948, dE=0.0533, Return best result in spg=155. Best inferred-SG score observed: -0.0117