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B2Ni13Yb3_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Ni13Yb3
Crystal Systemhexagonal
Input SG191
Solved SG191
R20.9989
Chi20.0215
Rwp/Wr3.3111
Statusaccepted
Valid Structures12
Candidates37
Total Time11m 45.7s
Search Details
Phase 1 SGs141
Phase 2 Pairs37
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 115/141: spg=62 | Found 61 cell(s): vol=467.7–1486.4 ų Phase 1 — rank 116/141: spg=33 | Found 61 cell(s): vol=467.7–1486.4 ų Phase 1 — rank 117/141: spg=60 | Found 42 cell(s): vol=467.7–1486.4 ų Phase 1 — rank 118/141: spg=56 | Found 42 cell(s): vol=467.7–1486.4 ų Phase 1 — rank 119/141: spg=40 | Found 22 cell(s): vol=548.4–1486.4 ų Phase 1 — rank 120/141: spg=20 | Found 13 cell(s): vol=548.4–1486.4 ų Phase 1 — rank 121/141: spg=63 | Found 22 cell(s): vol=548.4–1486.4 ų Phase 1 — rank 122/141: spg=36 | Found 22 cell(s): vol=548.4–1486.4 ų Phase 1 — rank 123/141: spg=66 | Found 20 cell(s): vol=895.2–1211.0 ų Phase 1 — rank 124/141: spg=37 | Found 20 cell(s): vol=895.2–1211.0 ų Phase 1 — rank 125/141: spg=61 | Found 33 cell(s): vol=548.4–1486.4 ų Phase 1 — rank 126/141: spg=41 | Found 20 cell(s): vol=548.4–1486.4 ų Phase 1 — rank 127/141: spg=64 | Found 20 cell(s): vol=548.4–1486.4 ų Phase 1 — rank 128/141: spg=68 | Found 18 cell(s): vol=895.2–1211.0 ų Phase 1 — rank 129/141: spg=71 | Found 54 cell(s): vol=467.7–1139.6 ų Phase 1 — rank 130/141: spg=44 | Found 54 cell(s): vol=467.7–1139.6 ų Phase 1 — rank 131/141: spg=24 | Found 9 cell(s): vol=467.7–1139.6 ų Phase 1 — rank 132/141: spg=23 | Found 9 cell(s): vol=467.7–1139.6 ų Phase 1 — rank 133/141: spg=74 | Found 34 cell(s): vol=467.7–1123.1 ų Phase 1 — rank 134/141: spg=46 | Found 34 cell(s): vol=467.7–1123.1 ų Phase 1 — rank 135/141: spg=72 | Found 18 cell(s): vol=467.7–1103.6 ų Phase 1 — rank 136/141: spg=45 | Found 18 cell(s): vol=467.7–1103.6 ų Phase 1 — rank 137/141: spg=73 | Found 12 cell(s): vol=895.2–1096.8 ų Phase 1 — rank 138/141: spg=69 | Found 18 cell(s): vol=895.3–1211.0 ų Phase 1 — rank 139/141: spg=42 | Found 18 cell(s): vol=895.3–1211.0 ų Phase 1 — rank 140/141: spg=22 | Found 3 cell(s): vol=895.3–1211.0 ų Phase 1 — rank 141/141: spg=43 | Found 2 cell(s): vol=1211.0 ų Phase 2: ranked 37 (cell, SPG) pair(s) from 141 seed SPG candidates. Volume range: 223.8–905.0 ų | Total candidates: 37 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 1 191 223.8 0.0002 30 9 0.023 4.908 10.728 2 1 65 447.7 0.0003 24 8 0.034 21.460 8.501 2.454 3 1 65 447.5 0.0001 48 11 0.038 8.500 4.908 10.728 4 1 65 447.5 0.0001 56 11 0.041 4.908 8.500 10.728 5 1 35 447.7 0.0003 48 8 0.048 21.460 8.501 2.454 6 1 65 447.7 0.0003 50 8 0.049 8.501 21.460 2.454 7 1 65 452.4 0.0006 44 7 0.062 17.001 2.480 10.730 8 1 35 447.5 0.0001 132 11 0.063 8.500 4.908 10.728 9 1 35 447.7 0.0003 87 8 0.064 8.501 21.460 2.454 10 1 35 447.5 0.0001 144 11 0.066 4.908 8.500 10.728 11 1 65 447.8 0.0006 24 19 0.069 21.465 4.908 4.250 12 1 65 452.4 0.0006 74 7 0.080 2.480 17.001 10.730 13 1 35 452.4 0.0006 126 7 0.105 17.001 2.480 10.730 14 1 63 895.2 0.0002 130 10 0.105 4.908 8.501 21.458 15 1 65 447.8 0.0006 58 19 0.107 4.908 21.465 4.250 16 1 35 447.8 0.0006 60 19 0.109 21.465 4.908 4.250 17 1 65 548.1 0.0006 52 20 0.115 8.501 6.011 10.728 18 1 63 895.2 0.0002 122 13 0.115 8.501 4.908 21.458 19 1 65 548.1 0.0006 56 20 0.119 6.011 8.501 10.728 20 1 35 452.4 0.0006 171 7 0.122 2.480 17.001 10.730 21 1 35 447.8 0.0006 111 19 0.148 4.908 21.465 4.250 22 1 63 895.2 0.0002 198 16 0.163 21.458 8.501 4.908 23 1 63 895.2 0.0002 174 19 0.166 21.458 4.908 8.501 24 1 63 895.2 0.0002 224 16 0.174 8.501 21.458 4.908 25 1 63 895.2 0.0002 208 18 0.177 4.908 21.458 8.501 26 1 35 548.1 0.0006 138 20 0.187 8.501 6.011 10.728 27 1 35 548.1 0.0006 144 20 0.191 6.011 8.501 10.728 28 1 63 905.0 0.0009 160 10 0.227 17.001 2.480 21.465 29 1 63 905.0 0.0009 190 10 0.248 2.480 17.001 21.465 30 1 65 548.4 0.0311 28 15 0.368 21.465 8.501 3.005 31 1 65 548.4 0.0311 28 17 0.390 21.465 6.011 4.250 32 1 65 548.4 0.0311 54 15 0.511 8.501 21.465 3.005 33 1 35 548.4 0.0311 60 15 0.539 21.465 8.501 3.005 34 1 65 548.4 0.0311 58 17 0.562 6.011 21.465 4.250 35 1 35 548.4 0.0311 66 17 0.599 21.465 6.011 4.250 36 1 35 548.4 0.0311 99 15 0.692 8.501 21.465 3.005 37 1 35 548.4 0.0311 111 17 0.777 6.011 21.465 4.250 [Pair 1/37] vol=223.8 ų, spg=191, dims= 4.908 10.728: 1 WP choices. WP #1: spg=191, count=12, dof=3, n_wps=6, wyckoff=[['2c'], ['6i', '4h', '3g'], ['2e', '1a']] ID 1-3: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.988, -5.559, 0.003, 0.088 3.316, 0.999, 0.022, 0.2, 8.0s [best-energy-ok] ID 2-4: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.756, -4.716, 0.195, 0.057 ID 3-13: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.756, -4.716, 0.195, 0.089 ID 4-14: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.756, -4.716, 0.195, 0.013 ID 5-15: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.988, -5.559, 0.002, 0.098 3.311, 0.999, 0.021, 0.2, 2.5s [best-energy-ok] ID 6-19: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.756, -4.716, 0.194, 0.054 ID 7-20: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.988, -5.559, 0.002, 0.073 3.340, 0.999, 0.022, 0.2, 2.6s ID 8-22: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.988, -5.559, 0.002, 0.088 3.342, 0.999, 0.022, 0.2, 2.7s ID 9-23: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.988, -5.559, 0.002, 0.100 3.315, 0.999, 0.022, 0.2, 2.7s ID 10-28: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.756, -4.716, 0.194, 0.054 ID 11-29: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.756, -4.716, 0.195, 0.057 ID 12-30: * 18 5 191 P6/mmm 9.67 2c 6i 4h 3g 2e 1a , vol=223.8 ų 0.988, -5.559, 0.003, 0.095 3.341, 0.999, 0.022, 0.2, 2.7s Metrics: Wr=3.3111, R2=0.9989, Chi2=0.0215, score=0.1696, accepted=True, E=-5.5587, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.3111, R2=0.9989, Chi2=0.0215 Best structure saved to 0510/cifs/Match_B2Ni13Yb3_191.cif Accepted solution: spg=191, Wr=3.3111, R2=0.9989, Chi2=0.0215, score=0.1696, E=-5.5587, dE=0.0001, Good fit found early: spg=191, R2=0.9989, Chi2=0.0215, dE_global=0.0001. Stopping search after pair 1/37 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 34.1s 2) Structure inference: 2m 11.6s Total: 11m 45.7s Best solution: spg=191, Wr=3.3111, R2=0.9989, Chi2=0.0215, score=0.1696, E=-5.5587, dE=0.0001, Return best result in spg=191. Best inferred-SG score observed: 0.1696