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Ni3Se2_155
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNi3Se2
Crystal Systemtrigonal
Input SG155
Solved SG155
R20.9986
Chi20.0295
Rwp/Wr3.5859
Statusaccepted
Valid Structures10
Candidates19
Total Time20m 05.3s
Search Details
Phase 1 SGs99
Phase 2 Pairs16
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 55/99: spg=100 | Found 10 cell(s): vol=307.6–1404.2 ų Phase 1 — rank 56/99: spg=125 | Found 6 cell(s): vol=307.6–1325.4 ų Phase 1 — rank 57/99: spg=133 | Found 1 cell(s): vol=880.4 ų Phase 1 — rank 58/99: spg=135 | Found 4 cell(s): vol=699.5–1312.0 ų Phase 1 — rank 59/99: spg=106 | Found 4 cell(s): vol=699.5–1312.0 ų Phase 1 — rank 60/99: spg=123 | Found 19 cell(s): vol=307.6–1475.9 ų Phase 1 — rank 61/99: spg=115 | Found 19 cell(s): vol=307.6–1475.9 ų Phase 1 — rank 62/99: spg=111 | Found 19 cell(s): vol=307.6–1475.9 ų Phase 1 — rank 63/99: spg=99 | Found 19 cell(s): vol=307.6–1475.9 ų Phase 1 — rank 64/99: spg=89 | Found 19 cell(s): vol=307.6–1475.9 ų Phase 1 — rank 65/99: spg=83 | Found 19 cell(s): vol=307.6–1475.9 ų Phase 1 — rank 66/99: spg=81 | Found 19 cell(s): vol=307.6–1475.9 ų Phase 1 — rank 67/99: spg=75 | Found 19 cell(s): vol=307.6–1475.9 ų Phase 1 — rank 68/99: spg=90 | Found 17 cell(s): vol=307.6–1475.9 ų Phase 1 — rank 69/99: spg=129 | Found 12 cell(s): vol=307.6–1460.2 ų Phase 1 — rank 70/99: spg=85 | Found 12 cell(s): vol=307.6–1460.2 ų Phase 1 — rank 71/99: spg=126 | Found 1 cell(s): vol=870.7 ų Phase 1 — rank 72/99: spg=128 | Found 3 cell(s): vol=699.5–1000.1 ų Phase 1 — rank 73/99: spg=104 | Found 3 cell(s): vol=699.5–1000.1 ų Phase 1 — rank 74/99: spg=124 | Found 2 cell(s): vol=699.5–1000.1 ų Phase 1 — rank 75/99: spg=103 | Found 2 cell(s): vol=699.5–1000.1 ų Phase 1 — rank 76/99: spg=137 | Found 2 cell(s): vol=832.4–880.4 ų Phase 1 — rank 77/99: spg=134 | Found 4 cell(s): vol=699.5–1192.9 ų Phase 1 — rank 78/99: spg=114 | Found 5 cell(s): vol=699.5–1312.0 ų Phase 1 — rank 79/99: spg=113 | Found 5 cell(s): vol=699.5–1312.0 ų Phase 1 — rank 80/99: spg=136 | Found 8 cell(s): vol=618.7–1234.2 ų Phase 1 — rank 81/99: spg=118 | Found 8 cell(s): vol=618.7–1234.2 ų Phase 1 — rank 82/99: spg=102 | Found 8 cell(s): vol=618.7–1234.2 ų Phase 1 — rank 83/99: spg=93 | Found 13 cell(s): vol=618.7–1475.9 ų Phase 1 — rank 84/99: spg=84 | Found 13 cell(s): vol=618.7–1475.9 ų Phase 1 — rank 85/99: spg=77 | Found 13 cell(s): vol=618.7–1475.9 ų Phase 1 — rank 86/99: spg=94 | Found 12 cell(s): vol=618.7–1475.9 ų Phase 1 — rank 87/99: spg=131 | Found 5 cell(s): vol=699.5–1312.0 ų Phase 1 — rank 88/99: spg=112 | Found 5 cell(s): vol=699.5–1312.0 ų Phase 1 — rank 89/99: spg=105 | Found 5 cell(s): vol=699.5–1312.0 ų Phase 1 — rank 90/99: spg=95 | Found 13 cell(s): vol=618.7–1475.9 ų Phase 1 — rank 91/99: spg=91 | Found 13 cell(s): vol=618.7–1475.9 ų Phase 1 — rank 92/99: spg=78 | Found 13 cell(s): vol=618.7–1475.9 ų Phase 1 — rank 93/99: spg=76 | Found 13 cell(s): vol=618.7–1475.9 ų Phase 1 — rank 94/99: spg=96 | Found 12 cell(s): vol=618.7–1475.9 ų Phase 1 — rank 95/99: spg=92 | Found 12 cell(s): vol=618.7–1475.9 ų Phase 1 — rank 96/99: spg=132 | Found 6 cell(s): vol=618.7–1316.1 ų Phase 1 — rank 97/99: spg=116 | Found 6 cell(s): vol=618.7–1316.1 ų Phase 1 — rank 98/99: spg=101 | Found 6 cell(s): vol=618.7–1316.1 ų Phase 1 — rank 99/99: spg=86 | Found 6 cell(s): vol=699.5–1231.0 ų Phase 2: ranked 16 (cell, SPG) pair(s) from 99 seed SPG candidates. Volume range: 227.9–455.9 ų | Total candidates: 19 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 1 155 227.9 0.0002 13 0 0.006 6.027 7.243 2 2 166 227.9 0.0002 21 0 0.008 6.027 7.243 3 1 160 227.9 0.0002 35 0 0.010 6.027 7.243 4 1 167 455.9 0.0003 20 8 0.041 6.027 14.490 5 1 152 227.9 0.0002 44 15 0.047 6.027 7.243 6 1 150 227.9 0.0002 46 15 0.048 6.027 7.243 7 1 148 455.9 0.0003 40 8 0.058 6.027 14.490 8 1 160 455.9 0.0003 74 8 0.078 6.027 14.490 9 2 166 455.9 0.0003 118 8 0.099 6.027 14.490 10 2 146 455.9 0.0003 216 8 0.134 6.027 14.490 11 1 185 455.9 0.0003 116 21 0.153 6.027 14.490 12 1 170 455.9 0.0003 130 21 0.162 6.027 14.490 13 1 169 455.9 0.0003 130 21 0.162 6.027 14.490 14 1 83 307.6 0.0300 32 15 0.382 4.269 16.883 15 1 117 307.6 0.0492 32 11 0.404 4.269 16.883 16 1 129 307.6 0.0300 40 15 0.427 4.269 16.883 [Pair 1/16] vol=227.9 ų, spg=155, dims= 6.027 7.243: 1 WP choices. WP #1: spg=155, count=2, dof=2, n_wps=2, wyckoff=[['9e'], ['6c']] ID 1-1: * 15 4 155 R32 7.30 9e 6c , vol=227.9 ų 0.660, -4.421, 0.134, 0.078 ID 2-4: * 15 4 155 R32 7.30 9e 6c , vol=227.9 ų 0.967, -5.141, 0.007, 0.110 3.596, 0.999, 0.030, 0.1, 8.3s [best-energy-ok] ID 3-5: * 15 4 155 R32 7.30 9e 6c , vol=227.9 ų 0.967, -5.141, 0.008, 0.064 3.587, 0.999, 0.030, 0.1, 2.0s [best-energy-ok] ID 4-9: * 15 4 155 R32 7.30 9e 6c , vol=227.9 ų 0.659, -4.421, 0.132, 0.034 ID 5-11: * 15 4 155 R32 7.30 9e 6c , vol=227.9 ų 0.968, -5.141, 0.007, 0.054 3.586, 0.999, 0.030, 0.1, 2.0s [best-energy-ok] ID 6-13: * 15 4 155 R32 7.30 9e 6c , vol=227.9 ų 0.968, -5.141, 0.006, 0.110 3.591, 0.999, 0.030, 0.1, 1.9s Metrics: Wr=3.5859, R2=0.9986, Chi2=0.0295, score=0.0577, accepted=True, E=-5.1411, dE=0.0000 Final refinement results: Wr=3.5859, R2=0.9986, Chi2=0.0295 Best structure saved to 0510/cifs/Match_Ni3Se2_155.cif Accepted solution: spg=155, Wr=3.5859, R2=0.9986, Chi2=0.0295, score=0.0577, E=-5.1411, dE=0.0000, Good fit found for spg=155, but skipping early stop because only 6 structures have been explored [Pair 2/16] vol=227.9 ų, spg=166, dims= 6.027 7.243: 2 WP choices. WP #1: spg=166, count=1, dof=2, n_wps=3, wyckoff=[['6c', '3b'], ['6c']] WP #2: spg=166, count=1, dof=1, n_wps=2, wyckoff=[['9d'], ['6c']] ID 7-1: * 15 3 166 R-3m 7.30 9d 6c , vol=227.9 ų 0.660, -4.421, 0.133, 0.014 ID 8-3: * 15 3 166 R-3m 7.30 9d 6c , vol=227.9 ų 0.659, -4.421, 0.132, 0.034 ID 9-4: * 15 3 166 R-3m 7.30 9d 6c , vol=227.9 ų 0.659, -4.421, 0.132, 0.034 ID 10-5: * 15 3 166 R-3m 7.30 9d 6c , vol=227.9 ų 0.660, -4.421, 0.133, 0.014 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: 3m 11.6s 2) Structure inference: 16m 53.7s Total: 20m 05.3s Best solution: spg=155, Wr=3.5859, R2=0.9986, Chi2=0.0295, score=0.0577, E=-5.1411, dE=0.0000, Return best result in spg=155. Best inferred-SG score observed: 0.0577