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B2Ni13Sm3_191
Solved Structure
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Energy-R2 Fit
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FormulaB2Ni13Sm3
Crystal Systemhexagonal
Input SG191
Solved SG191
R20.9989
Chi20.0191
Rwp/Wr3.2486
Statusaccepted
Valid Structures14
Candidates28
Total Time15m 41.1s
Search Details
Phase 1 SGs154
Phase 2 Pairs28
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 128/154: spg=60 | Found 75 cell(s): vol=497.4–1456.9 ų Phase 1 — rank 129/154: spg=56 | Found 74 cell(s): vol=497.4–1430.3 ų Phase 1 — rank 130/154: spg=71 | Found 78 cell(s): vol=497.4–1483.2 ų Phase 1 — rank 131/154: spg=44 | Found 78 cell(s): vol=497.4–1483.2 ų Phase 1 — rank 132/154: spg=24 | Found 13 cell(s): vol=497.4–1483.2 ų Phase 1 — rank 133/154: spg=23 | Found 13 cell(s): vol=497.4–1483.2 ų Phase 1 — rank 134/154: spg=74 | Found 44 cell(s): vol=497.4–1483.2 ų Phase 1 — rank 135/154: spg=46 | Found 44 cell(s): vol=497.4–1483.2 ų Phase 1 — rank 136/154: spg=40 | Found 30 cell(s): vol=571.8–1374.5 ų Phase 1 — rank 137/154: spg=20 | Found 17 cell(s): vol=571.8–1456.9 ų Phase 1 — rank 138/154: spg=63 | Found 26 cell(s): vol=571.8–1374.5 ų Phase 1 — rank 139/154: spg=36 | Found 26 cell(s): vol=571.8–1374.5 ų Phase 1 — rank 140/154: spg=72 | Found 26 cell(s): vol=497.4–1393.5 ų Phase 1 — rank 141/154: spg=45 | Found 26 cell(s): vol=497.4–1393.5 ų Phase 1 — rank 142/154: spg=66 | Found 22 cell(s): vol=895.9–1271.5 ų Phase 1 — rank 143/154: spg=37 | Found 22 cell(s): vol=895.9–1271.5 ų Phase 1 — rank 144/154: spg=54 | Found 80 cell(s): vol=476.2–1456.9 ų Phase 1 — rank 145/154: spg=39 | Found 50 cell(s): vol=476.2–1456.9 ų Phase 1 — rank 146/154: spg=67 | Found 40 cell(s): vol=476.2–1456.9 ų Phase 1 — rank 147/154: spg=61 | Found 69 cell(s): vol=895.9–1456.9 ų Phase 1 — rank 148/154: spg=41 | Found 28 cell(s): vol=895.9–1374.5 ų Phase 1 — rank 149/154: spg=64 | Found 24 cell(s): vol=895.9–1374.5 ų Phase 1 — rank 150/154: spg=68 | Found 22 cell(s): vol=895.9–1271.5 ų Phase 1 — rank 151/154: spg=73 | Found 18 cell(s): vol=952.5–1271.5 ų Phase 1 — rank 152/154: spg=69 | Found 12 cell(s): vol=952.4–1166.4 ų Phase 1 — rank 153/154: spg=42 | Found 12 cell(s): vol=952.4–1166.4 ų Phase 1 — rank 154/154: spg=22 | Found 2 cell(s): vol=952.4–1166.4 ų Phase 2: ranked 28 (cell, SPG) pair(s) from 154 seed SPG candidates. Volume range: 238.1–967.7 ų | Total candidates: 28 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 65 476.3 0.0001 50 9 0.030 8.673 5.006 10.971 2 1 191 238.1 0.0003 30 8 0.030 5.006 10.971 3 1 65 476.3 0.0001 56 9 0.032 5.006 8.673 10.971 4 1 65 476.2 0.0002 24 10 0.037 21.940 8.673 2.503 5 1 35 476.3 0.0001 135 9 0.050 8.673 5.006 10.971 6 1 35 476.3 0.0001 144 9 0.051 5.006 8.673 10.971 7 1 35 476.2 0.0002 48 10 0.053 21.940 8.673 2.503 8 1 65 476.2 0.0002 50 10 0.054 8.673 21.940 2.503 9 1 65 481.3 0.0003 44 10 0.062 17.346 2.529 10.970 10 1 35 476.2 0.0002 87 10 0.071 8.673 21.940 2.503 11 1 65 481.3 0.0003 74 10 0.081 2.529 17.346 10.970 12 1 63 952.4 0.0001 182 5 0.089 21.940 5.006 8.672 13 1 63 952.5 0.0001 130 17 0.093 8.673 5.006 21.940 14 1 63 952.4 0.0001 200 5 0.093 21.940 8.672 5.006 15 1 63 952.5 0.0001 136 17 0.095 5.006 8.673 21.940 16 1 63 952.4 0.0001 214 5 0.096 5.006 21.940 8.672 17 1 63 952.4 0.0001 226 5 0.099 8.672 21.940 5.006 18 1 35 481.3 0.0003 126 10 0.105 17.346 2.529 10.970 19 1 35 481.3 0.0003 171 10 0.123 2.529 17.346 10.970 20 1 65 571.8 0.0434 26 17 0.460 24.558 5.113 4.554 21 1 35 571.8 0.0434 63 17 0.716 24.558 5.113 4.554 22 1 65 571.8 0.0434 64 17 0.722 5.113 24.558 4.554 23 1 63 967.7 0.0233 160 12 0.983 12.222 9.128 8.673 24 1 35 571.8 0.0434 120 17 0.988 5.113 24.558 4.554 25 1 63 967.7 0.0233 166 13 1.039 9.128 12.222 8.673 26 1 63 895.9 0.0452 130 15 1.233 4.719 8.673 21.888 27 1 63 895.9 0.0452 122 17 1.267 8.673 4.719 21.888 28 1 63 895.9 0.0403 174 16 1.405 21.888 4.719 8.673 [Pair 1/28] vol=476.3 ų, spg=65, dims= 8.673 5.006 10.971: 1 WP choices. WP #1: spg=65, count=1, dof=6, n_wps=8, wyckoff=[['4i'], ['8n', '8m', '4k', '4f', '2d'], ['4l', '2b']] ID 1-31: * 36 9 65 Cmmm 8.62 4i 8n 8m 4k 4f 2d 4l 2b , vol=476.3 ų 0.807, -4.460, 0.249, 0.090 59.148, 0.640, 6.342, -24.0, 45.7s [best-energy-ok] Metrics: Wr=59.1476, R2=0.6403, Chi2=6.3421, score=-23.9671, accepted=False, E=-4.4595, dE=0.0000 Final refinement results: Wr=59.1476, R2=0.6403, Chi2=6.3421 Best structure saved to 0510/cifs/Match_B2Ni13Sm3_65.cif [Pair 2/28] vol=238.1 ų, spg=191, dims= 5.006 10.971: 1 WP choices. WP #1: spg=191, count=12, dof=3, n_wps=6, wyckoff=[['2c'], ['6i', '4h', '3g'], ['2e', '1a']] ID 2-3: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.986, -6.105, 0.010, 0.063 3.252, 0.999, 0.019, 0.2, 2.3s [best-energy-ok] ID 3-4: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.743, -5.310, 0.161, 0.090 ID 4-10: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.986, -6.104, 0.010, 0.147 3.321, 0.999, 0.020, 0.2, 2.4s ID 5-13: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.743, -5.310, 0.162, 0.086 ID 6-14: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.743, -5.310, 0.161, 0.080 ID 7-15: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.986, -6.104, 0.009, 0.087 3.285, 0.999, 0.020, 0.2, 2.3s ID 8-19: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.743, -5.310, 0.161, 0.079 ID 9-20: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.986, -6.105, 0.010, 0.079 3.252, 0.999, 0.019, 0.2, 2.3s ID 10-22: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.986, -6.105, 0.010, 0.044 3.249, 0.999, 0.019, 0.2, 2.3s [best-energy-ok] ID 11-23: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.744, -5.310, 0.161, 0.099 ID 12-28: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.743, -5.310, 0.161, 0.079 ID 13-29: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.743, -5.310, 0.161, 0.090 ID 14-30: * 18 5 191 P6/mmm 8.62 2c 6i 4h 3g 2e 1a , vol=238.1 ų 0.986, -6.104, 0.010, 0.077 3.252, 0.999, 0.019, 0.2, 2.3s Metrics: Wr=3.2486, R2=0.9989, Chi2=0.0191, score=0.1951, accepted=True, E=-6.1045, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.2486, R2=0.9989, Chi2=0.0191 Best structure saved to 0510/cifs/Match_B2Ni13Sm3_191.cif Accepted solution: spg=191, Wr=3.2486, R2=0.9989, Chi2=0.0191, score=0.1951, E=-6.1045, dE=0.0000, Good fit found early: spg=191, R2=0.9989, Chi2=0.0191, dE_global=0.0000. Stopping search after pair 2/28 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 53.3s 2) Structure inference: 3m 47.9s Total: 15m 41.1s Best solution: spg=191, Wr=3.2486, R2=0.9989, Chi2=0.0191, score=0.1951, E=-6.1045, dE=0.0000, Return best result in spg=191. Best inferred-SG score observed: 0.1951