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Ga_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGa
Crystal Systemorthorhombic
Input SG63
Solved SG63
R20.9975
Chi20.0359
Rwp/Wr4.7266
Statusaccepted
Valid Structures17
Candidates410
Total Time18m 40.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs347
Refined Structures15
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
307 1 58 514.9 0.1017 93 19 5.712 22.726 4.450 5.091 308 1 58 514.9 0.1017 93 19 5.712 22.726 5.091 4.450 309 1 58 514.9 0.1017 93 19 5.712 4.450 22.726 5.091 310 1 58 514.9 0.1017 93 19 5.712 4.450 5.091 22.726 311 1 58 514.9 0.1017 93 19 5.712 5.091 22.726 4.450 312 1 58 514.9 0.1017 93 19 5.712 5.091 4.450 22.726 313 2 62 375.1 0.0804 261 11 5.758 32.112 2.185 5.345 314 1 47 341.8 0.0715 172 21 5.765 2.631 32.112 4.046 315 1 47 375.1 0.0803 166 18 5.776 5.345 32.112 2.185 316 1 58 509.9 0.1540 93 14 5.810 2.745 9.220 20.146 317 1 58 509.9 0.1540 93 14 5.810 20.146 9.220 2.745 318 1 58 509.9 0.1540 93 14 5.810 9.220 2.745 20.146 319 1 58 509.9 0.1540 93 14 5.810 9.220 20.146 2.745 320 1 58 509.9 0.1540 93 14 5.810 2.745 20.146 9.220 321 1 58 509.9 0.1540 93 14 5.810 20.146 2.745 9.220 322 2 62 298.4 0.0905 177 20 5.867 18.540 2.019 7.973 323 1 63 524.5 0.1122 75 23 5.897 4.948 20.146 5.262 324 1 47 375.1 0.0803 175 18 5.930 2.185 32.112 5.345 325 1 61 622.7 0.0699 105 22 6.161 26.982 4.387 5.262 326 1 61 622.7 0.0699 105 22 6.161 5.262 26.982 4.387 327 1 61 622.7 0.0699 105 22 6.161 4.387 5.262 26.982 328 1 63 622.7 0.0868 90 22 6.219 5.262 26.982 4.387 329 1 58 585.7 0.0903 99 21 6.286 24.665 5.091 4.664 330 1 58 585.7 0.0903 99 21 6.286 5.091 24.665 4.664 331 2 62 375.1 0.0928 261 12 6.349 5.345 2.185 32.112 332 1 143 426.2 0.0727 132 27 6.406 8.883 6.237 333 2 62 396.0 0.0652 191 22 6.443 18.540 2.225 9.598 334 2 62 298.4 0.1246 177 19 6.507 7.973 2.019 18.540 335 1 63 564.2 0.1627 72 21 6.658 6.936 20.146 4.038 336 1 58 622.7 0.0868 105 22 6.717 26.982 4.387 5.262 337 1 58 622.7 0.0868 105 22 6.717 4.387 26.982 5.262 338 1 61 622.7 0.0787 105 25 6.867 26.982 5.262 4.387 339 1 61 622.7 0.0787 105 25 6.867 4.387 26.982 5.262 340 1 61 622.7 0.0787 105 25 6.867 5.262 4.387 26.982 341 1 63 623.9 0.1798 72 20 7.120 6.146 19.230 5.279 342 1 58 585.7 0.1283 99 21 7.234 24.665 4.664 5.091 343 1 58 585.7 0.1283 99 21 7.234 4.664 24.665 5.091 344 1 58 585.7 0.1283 99 21 7.234 4.664 5.091 24.665 345 1 58 585.7 0.1283 99 21 7.234 5.091 4.664 24.665 346 1 143 445.8 0.1593 132 28 9.123 8.781 6.676 347 1 143 483.0 0.1521 180 25 10.308 5.262 20.146 [Pair 1/347] vol=76.1 ų, spg=51, dims= 8.899 3.103 2.754: 1 WP choices. WP #1: spg=51, count=1, dof=1, n_wps=2, wyckoff=[['2f', '2b']] ID 1-1: * 4 4 51 Pmma 6.09 2f 2b , vol=76.1 ų 0.209, -2.903, 0.025, 0.000 Refinement failed; continuing search without refined metrics. ID 2-2: * 4 4 51 Pmma 6.09 2f 2b , vol=76.1 ų 0.325, -2.638, 0.094, 0.000 [refine-failed] [Pair 2/347] vol=76.1 ų, spg=65, dims= 8.899 2.754 3.103: 1 WP choices. WP #1: spg=65, count=2, dof=1, n_wps=1, wyckoff=[['4i']] [Pair 3/347] vol=76.1 ų, spg=53, dims= 8.899 3.103 2.754: 1 WP choices. WP #1: spg=53, count=1, dof=2, n_wps=1, wyckoff=[['4h']] [Pair 4/347] vol=76.1 ų, spg=51, dims= 2.754 3.103 8.899: 1 WP choices. WP #1: spg=51, count=1, dof=1, n_wps=2, wyckoff=[['2f', '2b']] ID 3-1: * 4 4 51 Pmma 6.09 2f 2b , vol=76.1 ų 0.404, 22.492, 0.199, 0.000 77.528, 0.333, 9.656, -32.4, 9.9s ID 4-3: * 4 4 51 Pmma 6.09 2f 2b , vol=76.1 ų 0.418, 9.464, 0.112, 0.088 89.018, 0.121, 12.730, -38.0, 18.5s ID 5-4: * 4 4 51 Pmma 6.09 2f 2b , vol=76.1 ų 0.418, 9.464, 0.112, 0.088 89.018, 0.121, 12.730, -38.0, 18.7s ID 6-5: * 4 4 51 Pmma 6.09 2f 2b , vol=76.1 ų 0.418, 9.464, 0.111, 0.093 89.032, 0.121, 12.734, -38.0, 18.4s ID 7-8: * 4 4 51 Pmma 6.09 2f 2b , vol=76.1 ų 0.418, 9.464, 0.111, 0.093 89.032, 0.121, 12.734, -38.0, 18.4s [Pair 5/347] vol=76.1 ų, spg=51, dims= 3.103 2.754 8.899: 1 WP choices. WP #1: spg=51, count=1, dof=1, n_wps=2, wyckoff=[['2f', '2b']] [Pair 6/347] vol=76.1 ų, spg=65, dims= 2.754 8.899 3.103: 1 WP choices. WP #1: spg=65, count=2, dof=1, n_wps=1, wyckoff=[['4i']] ID 8-3: * 4 4 65 Cmmm 6.09 4i , vol=76.1 ų 0.408, 22.476, 0.184, 0.000 83.457, 0.227, 11.189, -35.3, 2.7s ID 9-4: * 4 4 65 Cmmm 6.09 4i , vol=76.1 ų 0.408, 22.476, 0.184, 0.000 83.457, 0.227, 11.189, -35.3, 2.6s ID 10-5: * 4 4 65 Cmmm 6.09 4i , vol=76.1 ų 0.645, -2.856, 0.048, 0.045 79.508, 0.299, 10.156, -33.4, 7.9s [best-energy-ok] ID 11-6: * 4 4 65 Cmmm 6.09 4i , vol=76.1 ų 0.645, -2.856, 0.048, 0.045 79.508, 0.299, 10.156, -33.4, 8.2s ID 12-7: * 4 4 65 Cmmm 6.09 4i , vol=76.1 ų 0.645, -2.856, 0.048, 0.045 79.508, 0.299, 10.156, -33.4, 7.8s ID 13-8: * 4 4 65 Cmmm 6.09 4i , vol=76.1 ų 0.645, -2.856, 0.048, 0.045 79.508, 0.299, 10.156, -33.4, 8.2s Metrics: Wr=79.5085, R2=0.2987, Chi2=10.1556, score=-33.3865, accepted=False, E=-2.8558, dE=0.0468 Final refinement results: Wr=79.5085, R2=0.2987, Chi2=10.1556 Best structure saved to 0510/cifs/Match_Ga_65.cif [Pair 7/347] vol=76.1 ų, spg=63, dims= 2.754 8.899 3.103: 1 WP choices. WP #1: spg=63, count=28, dof=1, n_wps=1, wyckoff=[['4c']] ID 14-5: * 4 4 63 Cmcm 6.09 4c , vol=76.1 ų 0.950, -3.012, 0.000, 0.064 4.727, 0.998, 0.036, -0.4, 1.9s [best-energy-ok] ID 15-6: * 4 4 63 Cmcm 6.09 4c , vol=76.1 ų 0.950, -3.012, 0.000, 0.064 4.727, 0.998, 0.036, -0.4, 2.0s [best-energy-ok] ID 16-7: * 4 4 63 Cmcm 6.09 4c , vol=76.1 ų 0.950, -3.012, 0.000, 0.064 4.727, 0.998, 0.036, -0.4, 1.9s ID 17-8: * 4 4 63 Cmcm 6.09 4c , vol=76.1 ų 0.950, -3.012, 0.000, 0.064 4.727, 0.998, 0.036, -0.4, 1.9s Metrics: Wr=4.7266, R2=0.9975, Chi2=0.0359, score=-0.4015, accepted=True, E=-3.0117, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.7266, R2=0.9975, Chi2=0.0359 Best structure saved to 0510/cifs/Match_Ga_63.cif Accepted solution: spg=63, Wr=4.7266, R2=0.9975, Chi2=0.0359, score=-0.4015, E=-3.0117, dE=0.0000, Good fit found early: spg=63, R2=0.9975, Chi2=0.0359, dE_global=0.0000. Stopping search after pair 7/347 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 48.7s 2) Structure inference: 3m 51.8s Total: 18m 40.5s Best solution: spg=63, Wr=4.7266, R2=0.9975, Chi2=0.0359, score=-0.4015, E=-3.0117, dE=0.0000, Return best result in spg=63. Best inferred-SG score observed: -0.4015