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B2Fe4MnP_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Fe4MnP
Crystal Systemtetragonal
Input SG140
Solved SG140
R20.9986
Chi20.025
Rwp/Wr3.599
Statusaccepted
Valid Structures10
Candidates102
Total Time15m 09.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs46
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 144/160: spg=38 | Found 47 cell(s): vol=444.7–1487.9 ų Phase 1 — rank 145/160: spg=39 | Found 31 cell(s): vol=564.8–1487.9 ų Phase 1 — rank 146/160: spg=40 | Found 26 cell(s): vol=444.7–1487.9 ų Phase 1 — rank 147/160: spg=65 | Found 43 cell(s): vol=444.7–1487.9 ų Phase 1 — rank 148/160: spg=35 | Found 43 cell(s): vol=444.7–1487.9 ų Phase 1 — rank 149/160: spg=21 | Found 19 cell(s): vol=444.7–1487.9 ų Phase 1 — rank 150/160: spg=20 | Found 20 cell(s): vol=444.7–1487.9 ų Phase 1 — rank 151/160: spg=41 | Found 17 cell(s): vol=618.2–1487.9 ų Phase 1 — rank 152/160: spg=67 | Found 29 cell(s): vol=564.8–1487.9 ų Phase 1 — rank 153/160: spg=63 | Found 23 cell(s): vol=444.7–1487.9 ų Phase 1 — rank 154/160: spg=36 | Found 23 cell(s): vol=444.7–1487.9 ų Phase 1 — rank 155/160: spg=64 | Found 16 cell(s): vol=618.2–1487.9 ų Phase 1 — rank 156/160: spg=66 | Found 13 cell(s): vol=618.2–1487.9 ų Phase 1 — rank 157/160: spg=37 | Found 13 cell(s): vol=618.2–1487.9 ų Phase 1 — rank 158/160: spg=68 | Found 9 cell(s): vol=618.2–1487.9 ų Phase 1 — rank 159/160: spg=69 | Found 3 cell(s): vol=618.2 ų Phase 1 — rank 160/160: spg=42 | Found 3 cell(s): vol=618.2 ų Phase 2: ranked 46 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 309.0–1237.0 ų | Total candidates: 102 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 4 140 309.0 0.0002 70 9 0.019 5.500 10.215 2 2 69 618.2 0.0001 96 5 0.022 7.778 7.780 10.215 3 2 69 618.2 0.0001 96 5 0.022 7.778 10.215 7.780 4 2 69 618.2 0.0001 96 5 0.022 10.215 7.778 7.780 5 1 50 309.2 0.0003 60 16 0.027 5.503 5.500 10.215 6 1 60 618.2 0.0001 175 5 0.030 7.778 7.780 10.215 7 1 60 618.2 0.0001 175 5 0.030 10.215 7.778 7.780 8 1 60 618.2 0.0001 178 5 0.030 7.778 10.215 7.780 9 2 64 618.2 0.0001 180 5 0.030 10.215 7.778 7.780 10 1 61 618.2 0.0001 192 5 0.031 7.778 7.780 10.215 11 1 61 618.2 0.0001 192 5 0.031 7.778 10.215 7.780 12 1 61 618.2 0.0001 192 5 0.031 10.215 7.778 7.780 13 2 64 618.2 0.0001 192 5 0.031 7.778 7.780 10.215 14 2 64 618.2 0.0001 204 5 0.032 7.778 10.215 7.780 15 2 118 309.0 0.0002 100 23 0.035 5.500 10.215 16 3 130 309.0 0.0002 115 23 0.037 5.500 10.215 17 2 116 309.0 0.0002 120 23 0.038 5.500 10.215 18 2 60 309.2 0.0003 125 16 0.039 5.503 5.500 10.215 19 1 19 309.2 0.0003 160 16 0.044 5.503 10.215 5.500 20 1 33 309.2 0.0003 160 16 0.044 10.215 5.503 5.500 21 1 33 309.2 0.0003 160 16 0.044 5.503 5.500 10.215 22 4 42 618.2 0.0001 428 5 0.046 7.778 10.215 7.780 23 4 42 618.2 0.0001 428 5 0.046 10.215 7.778 7.780 24 4 42 618.2 0.0001 488 5 0.049 7.778 7.780 10.215 25 3 58 309.2 0.0003 220 16 0.052 5.503 5.500 10.215 26 3 55 309.2 0.0003 240 16 0.054 5.503 5.500 10.215 27 2 34 309.2 0.0003 280 16 0.059 5.503 10.215 5.500 28 2 34 309.2 0.0003 280 16 0.059 10.215 5.503 5.500 29 3 58 309.2 0.0003 290 16 0.060 5.503 10.215 5.500 30 3 58 309.2 0.0003 290 16 0.060 10.215 5.503 5.500 31 4 57 309.2 0.0003 290 16 0.060 5.503 5.500 10.215 32 2 34 309.2 0.0003 320 16 0.063 5.503 5.500 10.215 33 2 27 309.2 0.0003 320 16 0.063 5.503 5.500 10.215 34 9 62 309.2 0.0003 680 16 0.092 5.503 10.215 5.500 35 9 62 309.2 0.0003 880 16 0.104 10.215 5.503 5.500 36 1 122 1237.0 0.0013 272 12 0.193 7.780 20.436 37 1 60 620.4 0.0157 196 30 0.487 15.654 7.780 5.094 38 1 60 620.4 0.0174 204 30 0.516 7.780 15.654 5.094 39 2 64 620.4 0.0551 184 14 0.541 15.654 7.780 5.094 40 2 64 620.4 0.0572 248 15 0.659 7.780 15.654 5.094 41 1 61 620.4 0.0505 216 28 0.788 7.780 15.654 5.094 42 1 61 620.4 0.0505 216 28 0.788 15.654 5.094 7.780 43 1 61 620.4 0.0505 216 28 0.788 5.094 7.780 15.654 44 1 61 620.4 0.0489 216 29 0.791 7.780 5.094 15.654 45 1 61 620.4 0.0489 216 29 0.791 15.654 7.780 5.094 46 1 61 620.4 0.0489 216 29 0.791 5.094 15.654 7.780 [Pair 1/46] vol=309.0 ų, spg=140, dims= 5.500 10.215: 4 WP choices. WP #1: spg=140, count=2, dof=3, n_wps=4, wyckoff=[['8h'], ['16l'], ['4c'], ['4a']] ID 1-4: * 32 5 140 I4/mcm 7.11 8h 16l 4c 4a , vol=309.0 ų 0.976, -8.129, 0.006, 0.060 3.600, 0.999, 0.025, 0.1, 10.4s [best-energy-ok] ID 2-5: * 32 5 140 I4/mcm 7.11 8h 16l 4c 4a , vol=309.0 ų 0.974, -8.129, 0.004, 0.053 3.600, 0.999, 0.025, 0.1, 1.9s ID 3-8: * 32 5 140 I4/mcm 7.11 8h 16l 4c 4a , vol=309.0 ų 0.976, -8.129, 0.006, 0.050 3.600, 0.999, 0.025, 0.1, 1.9s [best-energy-ok] ID 4-9: * 32 5 140 I4/mcm 7.11 8h 16l 4c 4a , vol=309.0 ų 0.897, -7.620, 0.154, 0.049 3.598, 0.999, 0.025, 0.1, 4.7s ID 5-12: * 32 5 140 I4/mcm 7.11 8h 16l 4c 4a , vol=309.0 ų 0.976, -8.129, 0.006, 0.066 3.599, 0.999, 0.025, 0.1, 2.0s [best-energy-ok] ID 6-13: * 32 5 140 I4/mcm 7.11 8h 16l 4c 4a , vol=309.0 ų 0.975, -8.129, 0.008, 0.087 3.599, 0.999, 0.025, 0.1, 1.9s ID 7-15: * 32 5 140 I4/mcm 7.11 8h 16l 4c 4a , vol=309.0 ų 0.975, -8.129, 0.006, 0.070 3.600, 0.999, 0.025, 0.1, 2.1s ID 8-19: * 32 5 140 I4/mcm 7.11 8h 16l 4c 4a , vol=309.0 ų 0.975, -8.129, 0.004, 0.094 3.600, 0.999, 0.025, 0.1, 1.8s Metrics: Wr=3.5990, R2=0.9986, Chi2=0.0250, score=0.0533, accepted=True, E=-8.1288, dE=0.0001 Final refinement results: Wr=3.5990, R2=0.9986, Chi2=0.0250 Best structure saved to 0510/cifs/Match_B2Fe4MnP_140.cif Accepted solution: spg=140, Wr=3.5990, R2=0.9986, Chi2=0.0250, score=0.0533, E=-8.1288, dE=0.0001, Good fit found for spg=140, but skipping early stop because only 8 structures have been explored WP #2: spg=140, count=2, dof=3, n_wps=4, wyckoff=[['8h'], ['16l'], ['4a'], ['4c']] ID 9-4: * 32 5 140 I4/mcm 7.11 8h 16l 4a 4c , vol=309.0 ų 0.963, -7.751, 0.007, 0.067 7.831, 0.994, 0.118, -1.7, 2.5s ID 10-5: * 32 5 140 I4/mcm 7.11 8h 16l 4a 4c , vol=309.0 ų 0.956, -7.751, 0.002, 0.071 7.837, 0.994, 0.119, -1.7, 2.6s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=140, Wr=3.5990, R2=0.9986, Chi2=0.0250, score=0.0533, E=-8.1288, dE=0.0001, Good fit found early: spg=140, R2=0.9986, Chi2=0.0250, dE_global=0.0001. Stopping search after pair 1/46 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 31.4s 2) Structure inference: 2m 38.3s Total: 15m 09.7s Best solution: spg=140, Wr=3.5990, R2=0.9986, Chi2=0.0250, score=0.0533, E=-8.1288, dE=0.0001, Return best result in spg=140. Best inferred-SG score observed: 0.0533