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Ga2LiPm_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGa2LiPm
Crystal Systemcubic
Input SG225
Solved SG58
R20.9985
Chi20.0175
Rwp/Wr3.8722
Statusaccepted
Valid Structures10
Candidates1225
Total Time10m 54.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs448
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
408 1 88 1348.9 0.0013 124 17 2.673 9.850 13.904 409 2 191 442.2 0.0101 48 27 2.700 8.042 7.895 410 1 31 152.9 0.0883 48 14 2.765 3.864 4.923 8.037 411 1 31 152.9 0.0883 48 14 2.765 3.864 8.037 4.923 412 1 166 1390.8 0.0028 92 14 2.885 19.707 4.135 413 1 88 1191.1 0.0024 136 13 2.991 15.554 4.923 414 4 25 235.4 0.0086 228 15 3.038 4.198 13.955 4.019 415 4 25 226.5 0.0191 184 10 3.061 3.520 24.027 2.679 416 5 59 152.9 0.0883 61 14 3.117 8.037 4.923 3.864 417 5 59 194.8 0.0688 63 13 3.126 8.037 6.961 3.482 418 5 59 194.8 0.0688 65 13 3.175 6.961 8.037 3.482 419 5 59 152.9 0.0883 65 14 3.217 4.923 8.037 3.864 420 2 182 442.2 0.0101 76 27 3.398 8.042 7.895 421 1 31 194.8 0.0689 36 28 3.402 8.037 6.961 3.482 422 4 25 226.5 0.0191 228 10 3.407 2.679 24.027 3.520 423 5 59 152.9 0.0883 79 14 3.547 8.037 3.864 4.923 424 5 59 152.9 0.0883 84 14 3.657 3.864 8.037 4.923 425 2 167 1390.8 0.0028 156 14 3.756 19.707 4.135 426 1 31 194.8 0.0689 44 29 3.826 6.961 8.037 3.482 427 1 161 1390.8 0.0028 168 14 3.898 19.707 4.135 428 1 148 1390.8 0.0028 168 14 3.898 19.707 4.135 429 2 185 442.2 0.0101 118 23 3.920 8.042 7.895 430 2 123 292.4 0.1053 24 28 4.034 4.925 12.056 431 1 31 194.8 0.0689 56 28 4.243 3.482 6.961 8.037 432 1 31 194.8 0.0689 56 29 4.316 3.482 8.037 6.961 433 2 164 442.2 0.0101 130 27 4.444 8.042 7.895 434 2 127 292.4 0.1053 32 28 4.658 4.925 12.056 435 4 25 235.4 0.0086 588 15 4.879 4.198 4.019 13.955 436 5 59 152.9 0.0883 155 14 4.968 4.923 3.864 8.037 437 5 59 152.9 0.0883 156 14 4.984 3.864 4.923 8.037 438 7 123 146.2 0.1053 156 13 5.053 3.482 12.056 439 1 144 442.2 0.0101 184 27 5.287 8.042 7.895 440 5 59 194.8 0.0689 117 28 6.134 8.037 3.482 6.961 441 5 59 194.8 0.0689 122 28 6.263 3.482 8.037 6.961 442 5 59 194.8 0.0689 155 29 7.180 6.961 3.482 8.037 443 5 59 194.8 0.0689 158 29 7.250 3.482 6.961 8.037 444 4 25 226.5 0.0191 1068 10 7.374 2.679 3.520 24.027 445 1 166 1325.9 0.0524 80 11 7.633 13.929 7.891 446 2 167 1325.9 0.0524 111 11 8.992 13.929 7.891 447 1 161 1325.9 0.0524 132 11 9.805 13.929 7.891 448 1 148 1325.9 0.0524 132 11 9.805 13.929 7.891 [Pair 1/448] vol=337.3 ų, spg=225, dims= 6.961: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']] ID 1-1: * 16 1 225 Fm-3m 5.74 8c 4b 4a , vol=337.3 ų 0.980, -3.626, 0.001, 0.000 3.881, 0.998, 0.018, -0.1, 8.7s [best-energy-ok] Metrics: Wr=3.8813, R2=0.9985, Chi2=0.0176, score=-0.0584, accepted=True, E=-3.6263, dE=0.0000 Final refinement results: Wr=3.8813, R2=0.9985, Chi2=0.0176 Best structure saved to 0510/cifs/Match_Ga2LiPm_225.cif Accepted solution: spg=225, Wr=3.8813, R2=0.9985, Chi2=0.0176, score=-0.0584, E=-3.6263, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/448] vol=337.3 ų, spg=216, dims= 6.961: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']] ID 2-1: * 16 1 216 F-43m 5.74 4c 4a 4d 4b , vol=337.3 ų 0.927, -3.569, 0.018, 0.000 16.685, 0.972, 0.325, -5.3, 1.9s [best-energy-ok] Metrics: Wr=16.6849, R2=0.9716, Chi2=0.3250, score=-5.2816, accepted=False, E=-3.5686, dE=0.0577 Final refinement results: Wr=16.6849, R2=0.9716, Chi2=0.3250 Best structure saved to 0510/cifs/Match_Ga2LiPm_216.cif [Pair 3/448] vol=168.6 ų, spg=139, dims= 4.921 6.962: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['4e'], ['2a'], ['2b']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['4d'], ['2b'], ['2a']] ID 3-1: * 8 2 139 I4/mmm 5.74 4d 2b 2a , vol=168.6 ų 0.980, -3.626, 0.001, 0.000 3.875, 0.998, 0.018, -0.1, 2.1s [best-energy-ok] Metrics: Wr=3.8753, R2=0.9985, Chi2=0.0175, score=-0.0559, accepted=True, E=-3.6264, dE=0.0000 Final refinement results: Wr=3.8753, R2=0.9985, Chi2=0.0175 Best structure saved to 0510/cifs/Match_Ga2LiPm_139.cif Accepted solution: spg=139, Wr=3.8753, R2=0.9985, Chi2=0.0175, score=-0.0559, E=-3.6264, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 3 structures have been explored [Pair 4/448] vol=168.6 ų, spg=58, dims= 4.922 4.923 6.956: 1 WP choices. WP #1: spg=58, count=2, dof=2, n_wps=3, wyckoff=[['4g'], ['2d'], ['2b']] ID 4-2: * 8 5 58 Pnnm 5.74 4g 2d 2b , vol=168.6 ų 0.601, -2.969, 0.056, 0.065 ID 5-3: * 8 5 58 Pnnm 5.74 4g 2d 2b , vol=168.6 ų 0.601, -2.969, 0.056, 0.084 ID 6-4: * 8 5 58 Pnnm 5.74 4g 2d 2b , vol=168.6 ų 0.601, -2.969, 0.056, 0.084 ID 7-7: * 8 5 58 Pnnm 5.74 4g 2d 2b , vol=168.6 ų 0.588, -0.482, 0.277, 0.061 [Pair 5/448] vol=168.6 ų, spg=58, dims= 4.922 6.956 4.923: 1 WP choices. WP #1: spg=58, count=2, dof=2, n_wps=3, wyckoff=[['4g'], ['2d'], ['2b']] ID 8-2: * 8 5 58 Pnnm 5.74 4g 2d 2b , vol=168.6 ų 0.980, -3.625, 0.001, 0.073 3.876, 0.998, 0.018, -0.1, 2.0s [best-energy-ok] ID 9-3: * 8 5 58 Pnnm 5.74 4g 2d 2b , vol=168.6 ų 0.980, -3.626, 0.001, 0.033 3.872, 0.998, 0.018, -0.1, 2.8s [best-energy-ok] ID 10-4: * 8 5 58 Pnnm 5.74 4g 2d 2b , vol=168.6 ų 0.980, -3.626, 0.001, 0.049 3.874, 0.998, 0.018, -0.1, 2.5s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.8722, R2=0.9985, Chi2=0.0175, score=-0.0547, accepted=True, E=-3.6261, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.8722, R2=0.9985, Chi2=0.0175 Best structure saved to 0510/cifs/Match_Ga2LiPm_58.cif Accepted solution: spg=58, Wr=3.8722, R2=0.9985, Chi2=0.0175, score=-0.0547, E=-3.6261, dE=0.0002, Good fit found early: spg=58, R2=0.9985, Chi2=0.0175, dE_global=0.0002. Stopping search after pair 5/448 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 31.7s 2) Structure inference: 1m 22.5s Total: 10m 54.2s Best solution: spg=58, Wr=3.8722, R2=0.9985, Chi2=0.0175, score=-0.0547, E=-3.6261, dE=0.0002, Return best result in spg=58. Best inferred-SG score observed: -0.0547