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Ba10Ge7O3_187
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBa10Ge7O3
Crystal Systemhexagonal
Input SG187
Solved SG187
R20.9981
Chi20.0169
Rwp/Wr4.3136
Statusaccepted
Valid Structures28
Candidates4
Total Time12m 01.8s
Search Details
Phase 1 SGs90
Phase 2 Pairs4
Refined Structures6
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 48/90: spg=68 | Found 2 cell(s): vol=1275.1 ų Phase 1 — rank 49/90: spg=40 | Found 3 cell(s): vol=1275.1–1404.8 ų Phase 1 — rank 50/90: spg=63 | Found 3 cell(s): vol=1275.1–1404.5 ų Phase 1 — rank 51/90: spg=36 | Found 3 cell(s): vol=1275.1–1404.5 ų Phase 1 — rank 52/90: spg=66 | Found 2 cell(s): vol=1275.1 ų Phase 1 — rank 53/90: spg=37 | Found 2 cell(s): vol=1275.1 ų Phase 1 — rank 54/90: spg=39 | Found 10 cell(s): vol=1274.9–1404.8 ų Phase 1 — rank 55/90: spg=67 | Found 10 cell(s): vol=1274.9–1404.5 ų Phase 1 — rank 56/90: spg=51 | Found 38 cell(s): vol=637.4–1404.8 ų Phase 1 — rank 57/90: spg=28 | Found 38 cell(s): vol=637.4–1404.8 ų Phase 1 — rank 58/90: spg=26 | Found 23 cell(s): vol=637.4–1404.8 ų Phase 1 — rank 59/90: spg=59 | Found 22 cell(s): vol=923.6–1404.8 ų Phase 1 — rank 60/90: spg=31 | Found 22 cell(s): vol=923.6–1404.8 ų Phase 1 — rank 61/90: spg=53 | Found 19 cell(s): vol=923.6–1404.8 ų Phase 1 — rank 62/90: spg=30 | Found 19 cell(s): vol=923.6–1404.8 ų Phase 1 — rank 63/90: spg=47 | Found 78 cell(s): vol=318.7–1404.8 ų Phase 1 — rank 64/90: spg=25 | Found 40 cell(s): vol=318.7–1404.8 ų Phase 1 — rank 65/90: spg=16 | Found 14 cell(s): vol=318.7–1404.8 ų Phase 1 — rank 66/90: spg=17 | Found 26 cell(s): vol=318.7–1404.8 ų Phase 1 — rank 67/90: spg=18 | Found 17 cell(s): vol=637.5–1404.8 ų Phase 1 — rank 68/90: spg=55 | Found 23 cell(s): vol=638.2–1404.8 ų Phase 1 — rank 69/90: spg=32 | Found 23 cell(s): vol=638.2–1404.8 ų Phase 1 — rank 70/90: spg=19 | Found 4 cell(s): vol=637.5–1404.8 ų Phase 1 — rank 71/90: spg=50 | Found 18 cell(s): vol=923.6–1404.8 ų Phase 1 — rank 72/90: spg=38 | Found 12 cell(s): vol=1195.3–1404.8 ų Phase 1 — rank 73/90: spg=65 | Found 12 cell(s): vol=1195.3–1404.5 ų Phase 1 — rank 74/90: spg=35 | Found 12 cell(s): vol=1195.3–1404.5 ų Phase 1 — rank 75/90: spg=21 | Found 6 cell(s): vol=1195.3–1404.5 ų Phase 1 — rank 76/90: spg=20 | Found 2 cell(s): vol=1275.1–1404.5 ų Phase 1 — rank 77/90: spg=57 | Found 21 cell(s): vol=638.2–1404.8 ų Phase 1 — rank 78/90: spg=29 | Found 21 cell(s): vol=638.2–1404.8 ų Phase 1 — rank 79/90: spg=49 | Found 31 cell(s): vol=637.4–1404.5 ų Phase 1 — rank 80/90: spg=27 | Found 16 cell(s): vol=637.4–1404.5 ų Phase 1 — rank 81/90: spg=60 | Found 10 cell(s): vol=1275.1–1404.8 ų Phase 1 — rank 82/90: spg=54 | Found 19 cell(s): vol=638.2–1404.5 ų Phase 1 — rank 83/90: spg=52 | Found 8 cell(s): vol=1275.1–1404.8 ų Phase 1 — rank 84/90: spg=56 | Found 10 cell(s): vol=1275.1–1404.5 ų Phase 1 — rank 85/90: spg=61 | Found 12 cell(s): vol=1275.1–1404.5 ų Phase 1 — rank 86/90: spg=62 | Found 11 cell(s): vol=1275.1–1404.8 ų Phase 1 — rank 87/90: spg=33 | Found 11 cell(s): vol=1275.1–1404.8 ų Phase 1 — rank 88/90: spg=58 | Found 9 cell(s): vol=1275.1–1404.8 ų Phase 1 — rank 89/90: spg=34 | Found 9 cell(s): vol=1275.1–1404.8 ų Phase 1 — rank 90/90: spg=48 | Found 6 cell(s): vol=1275.1–1275.1 ų Phase 2: ranked 4 (cell, SPG) pair(s) from 90 seed SPG candidates. Volume range: 637.5–1499.9 ų | Total candidates: 4 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 1 187 637.5 0.0002 72 6 0.023 12.083 5.042 2 1 193 1274.9 0.0002 56 14 0.041 12.083 10.083 3 1 193 1237.5 0.0135 66 11 0.215 20.936 3.260 4 1 193 1499.9 0.0167 66 18 0.324 20.926 3.955 [Pair 1/4] vol=637.5 ų, spg=187, dims= 12.083 5.042: 1 WP choices. WP #1: spg=187, count=1, dof=6, n_wps=7, wyckoff=[['3k', '3j', '3j', '1c'], ['6m', '1f'], ['3j']] ID 1-19: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.331, -2.719, 0.126, 0.043 ID 2-22: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.569, -3.164, 0.061, 0.095 ID 3-30: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.552, -3.575, 0.057, 0.192 ID 4-39: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.610, -3.708, 0.046, 0.096 ID 5-42: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.394, -2.759, 0.110, 0.095 ID 6-47: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.336, -3.365, 0.067, 0.075 ID 7-67: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.926, -3.979, 0.011, 0.096 5.224, 0.997, 0.025, -0.6, 27.1s [best-energy-ok] ID 8-85: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.757, -3.499, 0.031, 0.099 81.479, 0.318, 6.034, -33.3, 42.8s ID 9-91: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.370, -2.350, 0.112, 0.088 ID 10-95: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.519, -2.833, 0.043, 0.069 ID 11-100: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.425, -3.396, 0.021, 0.092 ID 12-119: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.493, -3.409, 0.078, 0.097 ID 13-124: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.498, -1.641, 0.110, 0.119 ID 14-127: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.986, -4.388, 0.002, 0.085 4.379, 0.998, 0.017, -0.3, 5.5s [best-energy-ok] ID 15-139: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.342, -2.289, 0.110, 0.085 ID 16-148: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.850, -3.200, 0.027, 0.050 52.196, 0.720, 2.476, -20.3, 3.4s ID 17-155: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.519, -2.888, 0.052, 0.066 ID 18-158: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.470, -3.885, 0.036, 0.088 ID 19-163: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.988, -4.436, 0.003, 0.115 4.314, 0.998, 0.017, -0.2, 3.7s [best-energy-ok] ID 20-174: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.423, -3.605, 0.043, 0.095 ID 21-176: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.755, -3.499, 0.031, 0.100 ID 22-181: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.611, -0.395, 0.297, 0.092 ID 23-190: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.665, -3.601, 0.009, 0.089 ID 24-191: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.821, -3.632, 0.005, 0.062 55.065, 0.689, 2.756, -21.5, 3.3s Refinement failed; continuing search without refined metrics. ID 25-201: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.886, -4.098, 0.023, 0.079 [refine-failed] ID 26-206: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.425, -3.797, 0.036, 0.095 ID 27-207: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.329, -2.990, 0.104, 0.097 ID 28-213: * 20 8 187 P-6m2 5.03 3k 3j 3j 1c 6m 1f 3j , vol=637.5 ų 0.357, -2.001, 0.128, 0.100 Metrics: Wr=4.3136, R2=0.9981, Chi2=0.0169, score=-0.2317, accepted=True, E=-4.4356, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.3136, R2=0.9981, Chi2=0.0169 Best structure saved to 0510/cifs/Match_Ba10Ge7O3_187.cif Accepted solution: spg=187, Wr=4.3136, R2=0.9981, Chi2=0.0169, score=-0.2317, E=-4.4356, dE=0.0000, Good fit found early: spg=187, R2=0.9981, Chi2=0.0169, dE_global=0.0000. Stopping search after pair 1/4 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 41.0s 2) Structure inference: 7m 20.8s Total: 12m 01.8s Best solution: spg=187, Wr=4.3136, R2=0.9981, Chi2=0.0169, score=-0.2317, E=-4.4356, dE=0.0000, Return best result in spg=187. Best inferred-SG score observed: -0.2317