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B2Ni13Tb3_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Ni13Tb3
Crystal Systemhexagonal
Input SG191
Solved SG191
R20.9989
Chi20.0196
Rwp/Wr3.319
Statusaccepted
Valid Structures13
Candidates37
Total Time13m 14.0s
Search Details
Phase 1 SGs151
Phase 2 Pairs37
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 126/151: spg=33 | Found 50 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 127/151: spg=52 | Found 49 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 128/151: spg=56 | Found 36 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 129/151: spg=60 | Found 34 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 130/151: spg=71 | Found 60 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 131/151: spg=44 | Found 60 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 132/151: spg=24 | Found 10 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 133/151: spg=23 | Found 10 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 134/151: spg=40 | Found 19 cell(s): vol=563.4–1441.4 ų Phase 1 — rank 135/151: spg=74 | Found 38 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 136/151: spg=46 | Found 38 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 137/151: spg=20 | Found 10 cell(s): vol=563.4–1441.4 ų Phase 1 — rank 138/151: spg=63 | Found 18 cell(s): vol=563.4–1441.4 ų Phase 1 — rank 139/151: spg=36 | Found 18 cell(s): vol=563.4–1441.4 ų Phase 1 — rank 140/151: spg=66 | Found 16 cell(s): vol=922.8–1441.4 ų Phase 1 — rank 141/151: spg=37 | Found 16 cell(s): vol=922.8–1441.4 ų Phase 1 — rank 142/151: spg=72 | Found 22 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 143/151: spg=45 | Found 22 cell(s): vol=481.9–1441.4 ų Phase 1 — rank 144/151: spg=61 | Found 21 cell(s): vol=563.4–1383.3 ų Phase 1 — rank 145/151: spg=41 | Found 15 cell(s): vol=563.4–1393.4 ų Phase 1 — rank 146/151: spg=64 | Found 14 cell(s): vol=563.4–1327.8 ų Phase 1 — rank 147/151: spg=68 | Found 12 cell(s): vol=922.8–1126.9 ų Phase 1 — rank 148/151: spg=73 | Found 12 cell(s): vol=922.8–1126.9 ų Phase 1 — rank 149/151: spg=69 | Found 12 cell(s): vol=922.8–1130.4 ų Phase 1 — rank 150/151: spg=42 | Found 12 cell(s): vol=922.8–1130.4 ų Phase 1 — rank 151/151: spg=22 | Found 2 cell(s): vol=922.8–1130.4 ų Phase 2: ranked 37 (cell, SPG) pair(s) from 151 seed SPG candidates. Volume range: 230.7–929.7 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 1 191 230.7 0.0004 30 8 0.034 4.940 10.915 2 1 65 461.4 0.0002 48 9 0.049 8.556 4.941 10.914 3 1 65 461.4 0.0005 24 9 0.050 21.822 8.557 2.471 4 1 65 461.4 0.0002 56 9 0.053 4.941 8.556 10.914 5 1 35 461.4 0.0005 48 9 0.070 21.822 8.557 2.471 6 1 65 461.4 0.0005 50 9 0.072 8.557 21.822 2.471 7 1 35 461.4 0.0002 132 9 0.082 8.556 4.941 10.914 8 1 35 461.4 0.0002 144 9 0.085 4.941 8.556 10.914 9 1 35 461.4 0.0005 87 9 0.094 8.557 21.822 2.471 10 1 63 922.8 0.0005 174 5 0.146 21.822 4.942 8.557 11 1 63 922.8 0.0005 198 5 0.156 21.822 8.557 4.942 12 1 63 922.8 0.0005 208 5 0.160 4.942 21.822 8.557 13 1 63 922.8 0.0005 224 5 0.166 8.557 21.822 4.942 14 1 63 922.8 0.0004 122 16 0.196 8.557 4.942 21.822 15 1 63 922.8 0.0004 130 16 0.202 4.942 8.557 21.822 16 1 65 466.3 0.0214 44 9 0.309 17.115 2.497 10.911 17 1 65 460.0 0.0277 24 15 0.317 21.755 4.942 4.279 18 1 65 466.3 0.0214 74 9 0.400 2.497 17.115 10.911 19 1 65 563.4 0.0445 28 16 0.472 21.755 6.053 4.279 20 1 65 460.0 0.0277 58 15 0.493 4.942 21.755 4.279 21 1 35 460.0 0.0277 60 15 0.501 21.755 4.942 4.279 22 1 35 466.3 0.0214 126 9 0.522 17.115 2.497 10.911 23 1 65 563.4 0.0683 28 15 0.544 21.755 8.557 3.027 24 1 35 466.3 0.0214 171 9 0.608 2.497 17.115 10.911 25 1 65 565.5 0.0459 52 17 0.672 8.557 6.053 10.918 26 1 65 563.4 0.0445 58 16 0.680 6.053 21.755 4.279 27 1 35 460.0 0.0277 111 15 0.682 4.942 21.755 4.279 28 1 65 565.5 0.0459 56 17 0.697 6.053 8.557 10.918 29 1 35 563.4 0.0445 66 16 0.725 21.755 6.053 4.279 30 1 65 563.4 0.0683 54 15 0.755 8.557 21.755 3.027 31 1 63 929.7 0.0204 160 8 0.773 17.115 2.497 21.755 32 1 35 563.4 0.0683 60 15 0.796 21.755 8.557 3.027 33 1 63 929.7 0.0201 190 9 0.882 2.497 17.115 21.755 34 1 35 563.4 0.0445 111 16 0.940 6.053 21.755 4.279 35 1 35 563.4 0.0683 99 15 1.023 8.557 21.755 3.027 36 1 35 565.5 0.0459 138 17 1.095 8.557 6.053 10.918 37 1 35 565.5 0.0459 144 17 1.118 6.053 8.557 10.918 [Pair 1/37] vol=230.7 ų, spg=191, dims= 4.940 10.915: 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 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.988, -6.121, 0.000, 0.069 3.326, 0.999, 0.020, 0.2, 9.8s [best-energy-ok] ID 2-4: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.751, -5.280, 0.179, 0.066 ID 3-10: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.988, -6.120, 0.000, 0.192 3.322, 0.999, 0.020, 0.2, 2.6s [best-energy-ok] ID 4-13: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.751, -5.280, 0.180, 0.080 ID 5-14: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.751, -5.280, 0.180, 0.096 ID 6-15: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.988, -6.121, 0.000, 0.080 3.320, 0.999, 0.020, 0.2, 2.3s [best-energy-ok] ID 7-19: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.751, -5.280, 0.180, 0.097 ID 8-20: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.988, -6.121, 0.000, 0.098 3.322, 0.999, 0.020, 0.2, 2.3s ID 9-22: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.988, -6.121, 0.000, 0.069 3.321, 0.999, 0.020, 0.2, 2.3s ID 10-23: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.988, -6.121, 0.001, 0.100 3.322, 0.999, 0.020, 0.2, 2.2s ID 11-28: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.751, -5.280, 0.180, 0.097 ID 12-29: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.751, -5.280, 0.179, 0.066 ID 13-30: * 18 5 191 P6/mmm 9.08 2c 6i 4h 3g 2e 1a , vol=230.7 ų 0.988, -6.121, 0.001, 0.098 3.319, 0.999, 0.020, 0.2, 2.5s [best-energy-ok] Metrics: Wr=3.3190, R2=0.9989, Chi2=0.0196, score=0.1668, accepted=True, E=-6.1206, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.3190, R2=0.9989, Chi2=0.0196 Best structure saved to 0510/cifs/Match_B2Ni13Tb3_191.cif Accepted solution: spg=191, Wr=3.3190, R2=0.9989, Chi2=0.0196, score=0.1668, E=-6.1206, dE=0.0001, Good fit found early: spg=191, R2=0.9989, Chi2=0.0196, 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: 10m 56.9s 2) Structure inference: 2m 17.1s Total: 13m 14.0s Best solution: spg=191, Wr=3.3190, R2=0.9989, Chi2=0.0196, score=0.1668, E=-6.1206, dE=0.0001, Return best result in spg=191. Best inferred-SG score observed: 0.1668