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Ba3NiO4_167
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBa3NiO4
Crystal Systemtrigonal
Input SG167
Solved SG9
R20.9988
Chi20.0242
Rwp/Wr3.365
Statusaccepted
Valid Structures10
Candidates84
Total Time18m 08.3s
Search Details
Phase 1 SGs111
Phase 2 Pairs34
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 96/111: spg=18 | Found 94 cell(s): vol=524.9–1475.4 ų Phase 1 — rank 97/111: spg=58 | Found 88 cell(s): vol=751.0–1475.4 ų Phase 1 — rank 98/111: spg=34 | Found 88 cell(s): vol=751.0–1475.4 ų Phase 1 — rank 99/111: spg=52 | Found 84 cell(s): vol=835.3–1475.4 ų Phase 1 — rank 100/111: spg=48 | Found 78 cell(s): vol=948.8–1451.1 ų Phase 1 — rank 101/111: spg=71 | Found 54 cell(s): vol=1012.8–1451.1 ų Phase 1 — rank 102/111: spg=44 | Found 54 cell(s): vol=1012.8–1451.1 ų Phase 1 — rank 103/111: spg=24 | Found 9 cell(s): vol=1012.8–1451.1 ų Phase 1 — rank 104/111: spg=23 | Found 9 cell(s): vol=1012.8–1451.1 ų Phase 1 — rank 105/111: spg=60 | Found 73 cell(s): vol=835.3–1475.4 ų Phase 1 — rank 106/111: spg=61 | Found 57 cell(s): vol=835.3–1475.4 ų Phase 1 — rank 107/111: spg=15 | Found 10 cell(s): vol=485.5–1481.0 ų Phase 1 — rank 108/111: spg=9 | Found 10 cell(s): vol=485.5–1481.0 ų Phase 1 — rank 109/111: spg=12 | Found 21 cell(s): vol=485.5–1481.0 ų Phase 1 — rank 110/111: spg=8 | Found 21 cell(s): vol=485.5–1481.0 ų Phase 1 — rank 111/111: spg=5 | Found 21 cell(s): vol=485.5–1481.0 ų Phase 2: ranked 34 (cell, SPG) pair(s) from 111 seed SPG candidates. Volume range: 461.3–1359.8 ų | Total candidates: 84 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 2 167 922.5 0.0011 28 6 0.046 7.959 16.816 2 1 9 615.2 0.0006 208 4 0.067 12.119 7.959 7.245 61.680 3 1 155 922.5 0.0011 76 6 0.076 7.959 16.816 4 1 161 922.5 0.0011 92 6 0.083 7.959 16.816 5 6 15 615.2 0.0006 444 4 0.098 12.119 7.959 7.245 61.680 6 2 5 615.2 0.0006 380 7 0.115 12.119 7.959 7.245 61.680 7 1 25 461.3 0.0014 202 27 0.194 6.891 16.822 3.980 8 1 25 461.3 0.0014 244 27 0.213 3.980 16.822 6.891 9 13 12 615.2 0.0006 1372 7 0.219 12.119 7.959 7.245 61.680 10 1 25 461.3 0.0014 284 27 0.230 3.980 6.891 16.822 11 1 9 645.6 0.0303 208 9 0.476 7.230 7.959 12.719 61.890 12 1 12 1135.5 0.0107 245 14 0.554 7.566 10.668 18.994 47.790 13 1 12 1248.1 0.0132 280 10 0.577 20.311 15.442 5.439 47.020 14 1 15 1135.5 0.0138 280 12 0.609 7.566 10.668 18.994 47.790 15 2 5 562.9 0.0325 385 10 0.652 11.486 10.668 4.694 78.160 16 1 12 1204.4 0.0153 329 10 0.653 8.844 34.219 5.422 47.220 17 6 15 645.6 0.0303 444 9 0.695 7.230 7.959 12.719 61.890 18 1 15 1045.3 0.0330 280 9 0.727 8.423 19.460 8.275 50.410 19 2 5 645.6 0.0303 380 12 0.733 7.230 7.959 12.719 61.890 20 1 12 1045.3 0.0330 245 12 0.775 8.423 19.460 8.275 50.410 21 1 12 1108.7 0.0305 273 11 0.785 22.536 13.197 4.636 53.530 22 1 12 1334.9 0.0245 259 12 0.800 10.755 19.460 8.618 47.740 23 1 15 1334.9 0.0245 296 11 0.822 10.755 19.460 8.618 47.740 24 1 61 1359.8 0.0126 256 26 0.886 7.959 11.418 14.963 25 1 61 1359.8 0.0126 256 26 0.886 11.418 14.963 7.959 26 1 61 1359.8 0.0126 256 26 0.886 14.963 7.959 11.418 27 1 61 1111.7 0.0189 240 27 0.930 7.956 10.668 13.098 28 1 61 1111.7 0.0189 240 27 0.930 10.668 13.098 7.956 29 1 61 1111.7 0.0189 240 27 0.930 13.098 7.956 10.668 30 1 61 1354.9 0.0167 288 27 1.068 7.586 22.439 7.959 31 1 61 1354.9 0.0167 288 27 1.068 22.439 7.959 7.586 32 1 61 1354.9 0.0167 288 27 1.068 7.959 7.586 22.439 33 13 12 562.9 0.0325 1195 10 1.149 11.486 10.668 4.694 78.160 34 13 12 645.6 0.0303 1372 12 1.393 7.230 7.959 12.719 61.890 [Pair 1/34] vol=922.5 ų, spg=167, dims= 7.959 16.816: 2 WP choices. WP #1: spg=167, count=2, dof=2, n_wps=4, wyckoff=[['18e'], ['6a'], ['18e', '6b']] ID 1-9: * 48 4 167 R-3c 5.77 18e 6a 18e 6b , vol=922.5 ų 0.990, -5.656, 0.005, 0.020 9.922, 0.990, 0.210, -2.5, 11.5s [best-energy-ok] ID 2-13: * 48 4 167 R-3c 5.77 18e 6a 18e 6b , vol=922.5 ų 0.988, -5.655, 0.003, 0.177 3.375, 0.999, 0.024, 0.1, 3.4s [best-energy-ok] Metrics: Wr=3.3754, R2=0.9988, Chi2=0.0244, score=0.1432, accepted=True, E=-5.6546, dE=0.0018 Final refinement results: Wr=3.3754, R2=0.9988, Chi2=0.0244 Best structure saved to 0510/cifs/Match_Ba3NiO4_167.cif Accepted solution: spg=167, Wr=3.3754, R2=0.9988, Chi2=0.0244, score=0.1432, E=-5.6546, dE=0.0018, Good fit found for spg=167, but skipping early stop because only 2 structures have been explored WP #2: spg=167, count=4, dof=2, n_wps=4, wyckoff=[['18e'], ['6b'], ['18e', '6a']] ID 3-3: * 48 4 167 R-3c 5.77 18e 6b 18e 6a , vol=922.5 ų 0.796, -5.065, 0.038, 0.050 71.891, 0.461, 11.049, -30.3, 3.3s ID 4-8: * 48 4 167 R-3c 5.77 18e 6b 18e 6a , vol=922.5 ų 0.796, -5.065, 0.038, 0.050 71.891, 0.461, 11.049, -30.3, 3.1s ID 5-9: * 48 4 167 R-3c 5.77 18e 6b 18e 6a , vol=922.5 ų 0.775, -5.056, 0.036, 0.261 ID 6-13: * 48 4 167 R-3c 5.77 18e 6b 18e 6a , vol=922.5 ų 0.795, -5.065, 0.038, 0.028 71.766, 0.463, 11.011, -30.2, 3.2s Accepted solution: spg=167, Wr=3.3754, R2=0.9988, Chi2=0.0244, score=0.1432, E=-5.6546, dE=0.0018, Good fit found for spg=167, but skipping early stop because only 6 structures have been explored [Pair 2/34] vol=615.2 ų, spg=9, dims= 12.119 7.959 7.245 61.680: 1 WP choices. WP #1: spg=9, count=1, dof=24, n_wps=8, wyckoff=[['4a', '4a', '4a'], ['4a'], ['4a', '4a', '4a', '4a']] ID 7-1: * 32 28 9 Cc 5.77 4a 4a 4a 4a 4a 4a 4a 4a , vol=615.2 ų 0.951, -5.572, 0.019, 0.070 3.365, 0.999, 0.024, 0.1, 7.1s [best-energy-ok] Metrics: Wr=3.3650, R2=0.9988, Chi2=0.0242, score=0.1474, accepted=True, E=-5.5722, dE=0.0842 Final refinement results: Wr=3.3650, R2=0.9988, Chi2=0.0242 Best structure saved to 0510/cifs/Match_Ba3NiO4_9.cif Accepted solution: spg=9, Wr=3.3650, R2=0.9988, Chi2=0.0242, score=0.1474, E=-5.5722, dE=0.0842, Good fit found for spg=9, but skipping early stop because only 7 structures have been explored [Pair 3/34] vol=922.5 ų, spg=155, dims= 7.959 16.816: 1 WP choices. WP #1: spg=155, count=3, dof=7, n_wps=5, wyckoff=[['9e', '9d'], ['6c'], ['18f', '6c']] ID 8-3: * 48 9 155 R32 5.77 9e 9d 6c 18f 6c , vol=922.5 ų 0.792, -5.270, 0.054, 0.091 73.027, 0.444, 11.401, -30.8, 10.7s ID 9-5: * 48 9 155 R32 5.77 9e 9d 6c 18f 6c , vol=922.5 ų 0.795, -4.437, 0.046, 0.216 76.008, 0.398, 12.351, -32.3, 2.1s ID 10-12: * 48 9 155 R32 5.77 9e 9d 6c 18f 6c , vol=922.5 ų 0.605, -4.750, 0.104, 0.092 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 39.6s 2) Structure inference: 5m 28.7s Total: 18m 08.3s Best solution: spg=9, Wr=3.3650, R2=0.9988, Chi2=0.0242, score=0.1474, E=-5.5722, dE=0.0842, Return best result in spg=9. Best inferred-SG score observed: 0.1474