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Ca5HSn3_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCa5HSn3
Crystal Systemtetragonal
Input SG140
Solved SG140
R20.9984
Chi20.0218
Rwp/Wr3.9633
Statusaccepted
Valid Structures13
Candidates78
Total Time8m 12.0s
Search Details
Phase 1 SGs96
Phase 2 Pairs30
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 64/96: spg=59 | Found 11 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 65/96: spg=31 | Found 11 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 66/96: spg=58 | Found 9 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 67/96: spg=48 | Found 9 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 68/96: spg=34 | Found 9 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 69/96: spg=53 | Found 7 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 70/96: spg=30 | Found 7 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 71/96: spg=62 | Found 6 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 72/96: spg=52 | Found 6 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 73/96: spg=33 | Found 6 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 74/96: spg=55 | Found 7 cell(s): vol=793.6–1445.3 ų Phase 1 — rank 75/96: spg=32 | Found 7 cell(s): vol=793.6–1445.3 ų Phase 1 — rank 76/96: spg=49 | Found 7 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 77/96: spg=27 | Found 4 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 78/96: spg=57 | Found 5 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 79/96: spg=29 | Found 5 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 80/96: spg=71 | Found 3 cell(s): vol=1003.5 ų Phase 1 — rank 81/96: spg=44 | Found 3 cell(s): vol=1003.5 ų Phase 1 — rank 82/96: spg=24 | Found 1 cell(s): vol=1003.5 ų Phase 1 — rank 83/96: spg=23 | Found 1 cell(s): vol=1003.5 ų Phase 1 — rank 84/96: spg=60 | Found 3 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 85/96: spg=56 | Found 3 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 86/96: spg=50 | Found 3 cell(s): vol=1003.5–1445.3 ų Phase 1 — rank 87/96: spg=74 | Found 2 cell(s): vol=1003.5 ų Phase 1 — rank 88/96: spg=46 | Found 2 cell(s): vol=1003.5 ų Phase 1 — rank 89/96: spg=72 | Found 1 cell(s): vol=1003.5 ų Phase 1 — rank 90/96: spg=45 | Found 1 cell(s): vol=1003.5 ų Phase 1 — rank 91/96: spg=54 | Found 1 cell(s): vol=1006.0 ų Phase 1 — rank 92/96: spg=15 | Found 5 cell(s): vol=913.5–1232.6 ų Phase 1 — rank 93/96: spg=9 | Found 5 cell(s): vol=913.5–1232.6 ų Phase 1 — rank 94/96: spg=12 | Found 7 cell(s): vol=913.5–1232.6 ų Phase 1 — rank 95/96: spg=8 | Found 7 cell(s): vol=913.5–1232.6 ų Phase 1 — rank 96/96: spg=5 | Found 7 cell(s): vol=913.5–1232.6 ų Phase 2: ranked 30 (cell, SPG) pair(s) from 96 seed SPG candidates. Volume range: 501.8–1008.1 ų | Total candidates: 78 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 1 140 1003.1 0.0003 30 6 0.031 8.191 14.951 2 1 108 1003.1 0.0003 108 6 0.058 8.191 14.951 3 2 74 1003.5 0.0002 118 9 0.061 14.951 8.191 8.194 4 1 51 501.8 0.0003 81 20 0.063 5.794 7.477 11.581 5 1 57 1003.5 0.0002 138 9 0.066 8.191 8.194 14.951 6 1 46 1003.5 0.0002 138 9 0.066 14.951 8.191 8.194 7 2 74 1003.5 0.0002 142 9 0.067 8.191 14.951 8.194 8 1 46 1003.5 0.0002 156 9 0.071 8.191 8.194 14.951 9 1 136 1003.1 0.0003 72 17 0.076 8.191 14.951 10 2 52 1003.5 0.0002 192 9 0.078 8.191 14.951 8.194 11 3 15 1006.5 0.0008 345 1 0.084 17.099 8.191 8.206 61.130 12 2 52 1003.5 0.0002 228 9 0.085 14.951 8.191 8.194 13 2 58 1003.5 0.0002 256 9 0.090 8.191 8.194 14.951 14 2 55 1003.5 0.0002 256 9 0.090 8.191 8.194 14.951 15 2 130 1003.1 0.0003 138 17 0.105 8.191 14.951 16 2 58 1003.5 0.0002 352 9 0.106 8.191 14.951 8.194 17 2 58 1003.5 0.0002 352 9 0.106 14.951 8.191 8.194 18 4 62 1003.5 0.0002 564 9 0.134 8.191 14.951 8.194 19 4 62 1003.5 0.0002 708 9 0.150 14.951 8.191 8.194 20 6 12 1006.5 0.0008 1030 2 0.179 17.099 8.191 8.206 61.130 21 1 57 1004.6 0.0014 138 21 0.217 11.580 5.794 14.974 22 3 15 913.5 0.0049 345 4 0.260 8.490 14.974 7.448 74.740 23 6 12 1002.0 0.0014 862 4 0.262 11.557 14.974 8.169 45.130 24 3 15 913.5 0.0048 363 4 0.265 8.490 14.974 9.710 47.730 25 6 12 1008.1 0.0031 870 5 0.397 11.620 11.587 9.498 52.030 26 6 12 913.5 0.0049 710 5 0.408 8.490 14.974 7.448 74.740 27 6 12 913.5 0.0048 786 5 0.428 8.490 14.974 9.710 47.730 28 1 57 1006.0 0.0059 195 20 0.452 7.477 23.245 5.788 29 2 55 1006.0 0.0053 448 18 0.626 5.788 23.245 7.477 30 2 55 1006.0 0.0053 448 18 0.626 23.245 5.788 7.477 [Pair 1/30] vol=1003.1 ų, spg=140, dims= 8.191 14.951: 1 WP choices. WP #1: spg=140, count=42, dof=3, n_wps=5, wyckoff=[['16l', '4c'], ['4b'], ['8h', '4a']] ID 1-3: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.990, -3.496, 0.000, 0.062 3.972, 0.998, 0.022, -0.1, 9.6s [best-energy-ok] ID 2-4: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.719, -2.214, 0.082, 0.004 ID 3-5: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.990, -3.496, 0.000, 0.070 3.963, 0.998, 0.022, -0.1, 3.0s [best-energy-ok] ID 4-6: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.990, -3.496, 0.000, 0.070 3.963, 0.998, 0.022, -0.1, 2.9s ID 5-8: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.990, -3.496, 0.001, 0.066 3.972, 0.998, 0.022, -0.1, 3.2s ID 6-15: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.990, -3.496, 0.000, 0.066 3.964, 0.998, 0.022, -0.1, 3.0s ID 7-19: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.719, -2.214, 0.082, 0.011 ID 8-20: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.990, -3.496, 0.000, 0.057 3.964, 0.998, 0.022, -0.1, 3.1s ID 9-22: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.990, -3.497, 0.001, 0.025 3.963, 0.998, 0.022, -0.1, 3.0s ID 10-23: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.990, -3.496, 0.001, 0.055 3.971, 0.998, 0.022, -0.1, 3.2s ID 11-28: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.990, -3.497, 0.001, 0.051 3.964, 0.998, 0.022, -0.1, 3.2s ID 12-29: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.990, -3.496, 0.000, 0.121 3.963, 0.998, 0.022, -0.1, 2.9s [best-energy-ok] ID 13-30: * 36 5 140 I4/mcm 3.69 16l 4c 4b 8h 4a , vol=1003.1 ų 0.990, -3.496, 0.000, 0.070 3.963, 0.998, 0.022, -0.1, 3.0s Metrics: Wr=3.9633, R2=0.9984, Chi2=0.0218, score=-0.0922, accepted=True, E=-3.4957, dE=0.0011 Early stop: excellent solution found. Final refinement results: Wr=3.9633, R2=0.9984, Chi2=0.0218 Best structure saved to 0510/cifs/Match_Ca5HSn3_140.cif Accepted solution: spg=140, Wr=3.9633, R2=0.9984, Chi2=0.0218, score=-0.0922, E=-3.4957, dE=0.0011, Good fit found early: spg=140, R2=0.9984, Chi2=0.0218, dE_global=0.0011. Stopping search after pair 1/30 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 18.3s 2) Structure inference: 2m 53.7s Total: 8m 12.0s Best solution: spg=140, Wr=3.9633, R2=0.9984, Chi2=0.0218, score=-0.0922, E=-3.4957, dE=0.0011, Return best result in spg=140. Best inferred-SG score observed: -0.0922