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FKNb4O5_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFKNb4O5
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9986
Chi20.0211
Rwp/Wr3.6459
Statusaccepted
Valid Structures14
Candidates42
Total Time12m 39.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs22
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 126/160: spg=38 | Found 39 cell(s): vol=302.8–1468.8 ų Phase 1 — rank 127/160: spg=65 | Found 39 cell(s): vol=302.8–1468.8 ų Phase 1 — rank 128/160: spg=35 | Found 39 cell(s): vol=302.8–1468.8 ų Phase 1 — rank 129/160: spg=21 | Found 18 cell(s): vol=302.8–1468.8 ų Phase 1 — rank 130/160: spg=19 | Found 15 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 131/160: spg=58 | Found 63 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 132/160: spg=34 | Found 63 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 133/160: spg=48 | Found 57 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 134/160: spg=49 | Found 57 cell(s): vol=151.3–1468.8 ų Phase 1 — rank 135/160: spg=27 | Found 32 cell(s): vol=151.3–1468.8 ų Phase 1 — rank 136/160: spg=54 | Found 47 cell(s): vol=303.4–1468.8 ų Phase 1 — rank 137/160: spg=52 | Found 46 cell(s): vol=456.4–1477.2 ų Phase 1 — rank 138/160: spg=57 | Found 49 cell(s): vol=303.4–1468.8 ų Phase 1 — rank 139/160: spg=29 | Found 49 cell(s): vol=303.4–1468.8 ų Phase 1 — rank 140/160: spg=71 | Found 54 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 141/160: spg=44 | Found 54 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 142/160: spg=24 | Found 10 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 143/160: spg=23 | Found 10 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 144/160: spg=62 | Found 44 cell(s): vol=456.4–1477.2 ų Phase 1 — rank 145/160: spg=33 | Found 44 cell(s): vol=456.4–1477.2 ų Phase 1 — rank 146/160: spg=60 | Found 38 cell(s): vol=456.4–1485.0 ų Phase 1 — rank 147/160: spg=56 | Found 37 cell(s): vol=456.4–1477.2 ų Phase 1 — rank 148/160: spg=61 | Found 33 cell(s): vol=456.4–1468.8 ų Phase 1 — rank 149/160: spg=74 | Found 43 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 150/160: spg=46 | Found 43 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 151/160: spg=39 | Found 25 cell(s): vol=428.1–1468.8 ų Phase 1 — rank 152/160: spg=72 | Found 32 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 153/160: spg=45 | Found 32 cell(s): vol=456.4–1484.6 ų Phase 1 — rank 154/160: spg=40 | Found 18 cell(s): vol=606.0–1468.8 ų Phase 1 — rank 155/160: spg=67 | Found 25 cell(s): vol=428.1–1468.8 ų Phase 1 — rank 156/160: spg=20 | Found 13 cell(s): vol=606.0–1468.8 ų Phase 1 — rank 157/160: spg=63 | Found 18 cell(s): vol=606.0–1468.8 ų Phase 1 — rank 158/160: spg=36 | Found 18 cell(s): vol=606.0–1468.8 ų Phase 1 — rank 159/160: spg=66 | Found 15 cell(s): vol=606.0–1468.8 ų Phase 1 — rank 160/160: spg=41 | Found 15 cell(s): vol=606.0–1468.8 ų Phase 2: ranked 22 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 151.4–606.7 ų | Total candidates: 42 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 2 123 151.4 0.0002 32 6 0.017 4.210 8.541 2 1 26 302.8 0.0003 110 8 0.053 8.540 5.953 5.956 3 3 38 302.8 0.0003 165 8 0.065 8.540 5.953 5.956 4 2 129 302.8 0.0002 84 22 0.069 5.954 8.541 5 2 87 605.4 0.0004 176 8 0.115 5.952 17.087 6 1 26 303.4 0.0104 88 19 0.304 17.110 4.211 4.211 7 3 63 606.7 0.0083 156 13 0.436 5.958 5.951 17.110 8 1 26 303.4 0.0110 132 27 0.450 8.555 8.421 4.211 9 3 63 606.0 0.0061 261 13 0.499 17.110 8.412 4.211 10 1 26 303.4 0.0110 176 26 0.511 4.211 8.555 8.421 11 2 36 606.0 0.0061 294 13 0.530 17.110 8.412 4.211 12 1 26 305.7 0.0396 110 16 0.536 17.110 8.421 2.121 13 3 63 606.0 0.0058 288 15 0.549 8.412 17.110 4.211 14 1 26 303.4 0.0104 231 24 0.550 4.211 4.211 17.110 15 2 36 606.0 0.0058 384 15 0.634 8.412 17.110 4.211 16 2 36 606.7 0.0083 382 13 0.682 5.958 5.951 17.110 17 2 62 606.0 0.0050 277 28 0.686 4.211 17.110 8.412 18 2 62 606.0 0.0050 277 29 0.698 8.412 17.110 4.211 19 2 62 606.7 0.0070 245 29 0.750 5.958 17.110 5.951 20 2 62 606.0 0.0050 376 30 0.826 4.211 8.412 17.110 21 2 62 606.7 0.0071 377 29 0.934 17.110 5.951 5.958 22 2 62 606.7 0.0088 420 30 1.091 8.421 4.211 17.110 [Pair 1/22] vol=151.4 ų, spg=123, dims= 4.210 8.541: 2 WP choices. WP #1: spg=123, count=1, dof=2, n_wps=6, wyckoff=[['1b'], ['1d'], ['2h', '2f'], ['4i', '1a']] ID 1-3: * 11 4 123 P4/mmm 5.59 1b 1d 2h 2f 4i 1a , vol=151.4 ų 0.911, -8.028, 0.050, 0.082 12.511, 0.984, 0.248, -3.6, 17.2s [best-energy-ok] ID 2-4: * 11 4 123 P4/mmm 5.59 1b 1d 2h 2f 4i 1a , vol=151.4 ų 0.913, -8.028, 0.048, 0.077 13.459, 0.981, 0.287, -4.0, 16.2s ID 3-5: * 11 4 123 P4/mmm 5.59 1b 1d 2h 2f 4i 1a , vol=151.4 ų 0.911, -8.028, 0.048, 0.076 17.556, 0.968, 0.489, -5.7, 11.7s ID 4-8: * 11 4 123 P4/mmm 5.59 1b 1d 2h 2f 4i 1a , vol=151.4 ų 0.905, -8.027, 0.058, 0.310 13.610, 0.981, 0.294, -4.0, 12.3s ID 5-11: * 11 4 123 P4/mmm 5.59 1b 1d 2h 2f 4i 1a , vol=151.4 ų 0.913, -8.028, 0.048, 0.077 13.459, 0.981, 0.287, -4.0, 16.0s ID 6-13: * 11 4 123 P4/mmm 5.59 1b 1d 2h 2f 4i 1a , vol=151.4 ų 0.914, -8.028, 0.048, 0.094 13.342, 0.981, 0.282, -3.9, 15.6s ID 7-15: * 11 4 123 P4/mmm 5.59 1b 1d 2h 2f 4i 1a , vol=151.4 ų 0.911, -8.028, 0.048, 0.099 17.560, 0.968, 0.489, -5.7, 11.6s Metrics: Wr=12.5114, R2=0.9836, Chi2=0.2482, score=-3.5787, accepted=False, E=-8.0281, dE=0.0001 Final refinement results: Wr=12.5114, R2=0.9836, Chi2=0.2482 Best structure saved to 0510/cifs/Match_FKNb4O5_123.cif WP #2: spg=123, count=1, dof=2, n_wps=6, wyckoff=[['1d'], ['1b'], ['2h', '2f'], ['4i', '1a']] ID 8-3: * 11 4 123 P4/mmm 5.59 1d 1b 2h 2f 4i 1a , vol=151.4 ų 0.982, -8.452, 0.004, 0.094 3.649, 0.999, 0.021, 0.0, 3.7s [best-energy-ok] ID 9-4: * 11 4 123 P4/mmm 5.59 1d 1b 2h 2f 4i 1a , vol=151.4 ų 0.983, -8.452, 0.001, 0.094 3.718, 0.999, 0.022, 0.0, 3.1s ID 10-5: * 11 4 123 P4/mmm 5.59 1d 1b 2h 2f 4i 1a , vol=151.4 ų 0.982, -8.452, 0.003, 0.091 3.646, 0.999, 0.021, 0.0, 3.4s [best-energy-ok] ID 11-8: * 11 4 123 P4/mmm 5.59 1d 1b 2h 2f 4i 1a , vol=151.4 ų 0.981, -8.451, 0.009, 0.260 3.646, 0.999, 0.021, 0.0, 3.4s ID 12-11: * 11 4 123 P4/mmm 5.59 1d 1b 2h 2f 4i 1a , vol=151.4 ų 0.983, -8.452, 0.001, 0.094 3.718, 0.999, 0.022, 0.0, 3.0s ID 13-13: * 11 4 123 P4/mmm 5.59 1d 1b 2h 2f 4i 1a , vol=151.4 ų 0.981, -8.452, 0.005, 0.083 3.646, 0.999, 0.021, 0.0, 3.6s ID 14-15: * 11 4 123 P4/mmm 5.59 1d 1b 2h 2f 4i 1a , vol=151.4 ų 0.983, -8.452, 0.001, 0.053 6.562, 0.996, 0.068, -1.1, 3.3s Metrics: Wr=3.6459, R2=0.9986, Chi2=0.0211, score=0.0354, accepted=True, E=-8.4518, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6459, R2=0.9986, Chi2=0.0211 Best structure saved to 0510/cifs/Match_FKNb4O5_123.cif Accepted solution: spg=123, Wr=3.6459, R2=0.9986, Chi2=0.0211, score=0.0354, E=-8.4518, dE=0.0000, Good fit found early: spg=123, R2=0.9986, Chi2=0.0211, dE_global=0.0000. Stopping search after pair 1/22 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 10.6s 2) Structure inference: 3m 29.2s Total: 12m 39.8s Best solution: spg=123, Wr=3.6459, R2=0.9986, Chi2=0.0211, score=0.0354, E=-8.4518, dE=0.0000, Return best result in spg=123. Best inferred-SG score observed: 0.0354