Back to search page
P7V12_174
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaP7V12
Crystal Systemhexagonal
Input SG174
Solved SG174
R20.9978
Chi20.0216
Rwp/Wr4.6164
Statusaccepted
Valid Structures13
Candidates32
Total Time24m 42.6s
Search Details
Phase 1 SGs149
Phase 2 Pairs32
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 119/149: spg=21 | Found 19 cell(s): vol=484.9–1414.4 ų Phase 1 — rank 120/149: spg=67 | Found 22 cell(s): vol=484.9–1414.4 ų Phase 1 — rank 121/149: spg=52 | Found 66 cell(s): vol=485.2–1457.9 ų Phase 1 — rank 122/149: spg=56 | Found 48 cell(s): vol=485.2–1414.4 ų Phase 1 — rank 123/149: spg=48 | Found 123 cell(s): vol=485.2–1457.9 ų Phase 1 — rank 124/149: spg=60 | Found 56 cell(s): vol=485.2–1414.4 ų Phase 1 — rank 125/149: spg=71 | Found 105 cell(s): vol=664.4–1457.9 ų Phase 1 — rank 126/149: spg=44 | Found 105 cell(s): vol=664.4–1457.9 ų Phase 1 — rank 127/149: spg=24 | Found 18 cell(s): vol=664.4–1457.9 ų Phase 1 — rank 128/149: spg=23 | Found 18 cell(s): vol=664.4–1457.9 ų Phase 1 — rank 129/149: spg=61 | Found 45 cell(s): vol=485.2–1414.4 ų Phase 1 — rank 130/149: spg=74 | Found 45 cell(s): vol=664.4–1457.9 ų Phase 1 — rank 131/149: spg=46 | Found 45 cell(s): vol=664.4–1457.9 ų Phase 1 — rank 132/149: spg=20 | Found 18 cell(s): vol=486.7–1414.4 ų Phase 1 — rank 133/149: spg=63 | Found 26 cell(s): vol=486.7–1414.4 ų Phase 1 — rank 134/149: spg=36 | Found 26 cell(s): vol=486.7–1414.4 ų Phase 1 — rank 135/149: spg=72 | Found 22 cell(s): vol=664.4–1457.9 ų Phase 1 — rank 136/149: spg=45 | Found 22 cell(s): vol=664.4–1457.9 ų Phase 1 — rank 137/149: spg=66 | Found 16 cell(s): vol=486.7–1403.8 ų Phase 1 — rank 138/149: spg=37 | Found 16 cell(s): vol=486.7–1403.8 ų Phase 1 — rank 139/149: spg=64 | Found 11 cell(s): vol=862.4–1414.4 ų Phase 1 — rank 140/149: spg=68 | Found 8 cell(s): vol=933.2–969.9 ų Phase 1 — rank 141/149: spg=73 | Found 6 cell(s): vol=969.9–969.9 ų Phase 1 — rank 142/149: spg=69 | Found 6 cell(s): vol=969.9–969.9 ų Phase 1 — rank 143/149: spg=42 | Found 6 cell(s): vol=969.9–969.9 ų Phase 1 — rank 144/149: spg=22 | Found 1 cell(s): vol=969.9 ų Phase 1 — rank 145/149: spg=15 | Found 8 cell(s): vol=485.0–1399.5 ų Phase 1 — rank 146/149: spg=9 | Found 8 cell(s): vol=485.0–1399.5 ų Phase 1 — rank 147/149: spg=12 | Found 23 cell(s): vol=301.4–1399.5 ų Phase 1 — rank 148/149: spg=8 | Found 23 cell(s): vol=301.4–1399.5 ų Phase 1 — rank 149/149: spg=5 | Found 23 cell(s): vol=301.4–1399.5 ų Phase 2: ranked 32 (cell, SPG) pair(s) from 149 seed SPG candidates. Volume range: 242.3–606.3 ų | Total candidates: 32 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 1 174 242.3 0.0003 108 11 0.025 9.315 3.224 2 1 143 242.3 0.0003 129 11 0.028 9.315 3.224 3 1 12 485.0 0.0003 165 6 0.034 20.655 9.322 3.225 51.360 4 1 58 485.2 0.0023 108 12 0.087 3.224 9.318 16.149 5 1 58 485.2 0.0023 108 12 0.087 9.318 3.224 16.149 6 1 55 484.9 0.0018 135 19 0.108 9.322 6.449 8.066 7 1 55 484.9 0.0018 135 19 0.108 6.449 9.322 8.066 8 1 55 485.2 0.0023 225 12 0.126 9.318 16.149 3.224 9 1 55 485.2 0.0023 225 12 0.126 16.149 9.318 3.224 10 1 58 485.2 0.0018 171 23 0.133 3.224 16.149 9.318 11 1 58 485.2 0.0018 171 23 0.133 16.149 3.224 9.318 12 1 12 391.4 0.0119 111 10 0.140 10.096 7.209 5.824 67.430 13 1 55 485.2 0.0033 108 25 0.142 3.224 9.318 16.149 14 1 55 485.2 0.0033 108 25 0.142 9.318 3.224 16.149 15 1 58 485.2 0.0018 225 26 0.163 9.318 16.149 3.224 16 1 58 485.2 0.0018 225 26 0.163 16.149 9.318 3.224 17 1 55 485.2 0.0034 171 26 0.184 3.224 16.149 9.318 18 1 55 485.2 0.0034 171 26 0.184 16.149 3.224 9.318 19 1 12 532.3 0.0182 120 11 0.210 7.123 16.033 5.544 57.220 20 1 12 495.9 0.0309 114 11 0.244 6.587 16.164 5.213 63.320 21 1 12 559.6 0.0208 120 13 0.245 7.488 16.033 5.528 57.480 22 1 55 485.4 0.0092 198 18 0.246 6.447 16.164 4.658 23 1 55 485.4 0.0092 198 18 0.246 16.164 6.447 4.658 24 1 12 559.6 0.0258 126 12 0.264 7.488 16.033 6.490 45.910 25 1 12 465.1 0.0695 111 9 0.294 9.281 9.319 5.649 72.190 26 1 12 399.8 0.0468 174 10 0.306 23.994 4.034 4.680 61.940 27 1 12 482.4 0.0964 129 11 0.403 12.078 11.320 4.571 50.520 28 1 58 491.1 0.0239 288 16 0.414 9.322 23.093 2.281 29 1 58 491.1 0.0239 288 16 0.414 23.093 9.322 2.281 30 1 12 472.2 0.0736 180 13 0.457 24.435 4.361 4.672 71.530 31 1 55 606.3 0.0284 324 16 0.523 4.026 32.307 4.661 32 1 55 606.3 0.0284 324 16 0.523 32.307 4.026 4.661 [Pair 1/32] vol=242.3 ų, spg=174, dims= 9.315 3.224: 1 WP choices. WP #1: spg=174, count=1, dof=12, n_wps=7, wyckoff=[['3k', '3j', '1b'], ['3k', '3k', '3j', '3j']] ID 1-6: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.544, -7.960, 0.169, 0.089 ID 2-12: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.520, -7.725, 0.132, 0.086 ID 3-29: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.819, -7.853, 0.111, 0.094 58.245, 0.649, 3.441, -23.0, 21.5s ID 4-36: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.542, -7.908, 0.112, 0.087 ID 5-42: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.979, -8.560, 0.005, 0.094 4.616, 0.998, 0.022, -0.4, 3.1s [best-energy-ok] ID 6-46: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.972, -8.352, 0.003, 0.085 7.800, 0.994, 0.062, -1.6, 3.9s ID 7-56: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.965, -8.039, 0.101, 0.094 7.200, 0.995, 0.053, -1.4, 3.5s ID 8-60: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.626, -7.931, 0.195, 0.090 ID 9-73: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.803, -8.077, 0.069, 0.098 67.566, 0.527, 4.630, -27.2, 3.6s ID 10-76: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.818, -8.047, 0.139, 0.099 55.677, 0.679, 3.144, -21.9, 13.4s ID 11-79: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.801, -7.766, 0.118, 0.097 60.250, 0.624, 3.682, -23.9, 3.6s ID 12-82: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.955, -7.994, 0.044, 0.096 7.967, 0.993, 0.064, -1.7, 7.6s ID 13-103: * 19 14 174 P-6 5.68 3k 3j 1b 3k 3k 3j 3j , vol=242.3 ų 0.832, -8.135, 0.047, 0.087 64.182, 0.573, 4.178, -25.6, 9.4s Metrics: Wr=4.6164, R2=0.9978, Chi2=0.0216, score=-0.3542, accepted=True, E=-8.5598, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.6164, R2=0.9978, Chi2=0.0216 Best structure saved to 0510/cifs/Match_P7V12_174.cif Accepted solution: spg=174, Wr=4.6164, R2=0.9978, Chi2=0.0216, score=-0.3542, E=-8.5598, dE=0.0000, Good fit found early: spg=174, R2=0.9978, Chi2=0.0216, dE_global=0.0000. Stopping search after pair 1/32 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 17m 23.9s 2) Structure inference: 7m 18.7s Total: 24m 42.6s Best solution: spg=174, Wr=4.6164, R2=0.9978, Chi2=0.0216, score=-0.3542, E=-8.5598, dE=0.0000, Return best result in spg=174. Best inferred-SG score observed: -0.3542