Back to search page
Ca4MgSn3_140
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
FormulaCa4MgSn3
Crystal Systemtetragonal
Input SG140
Solved SG140
R20.9991
Chi20.039
Rwp/Wr2.9438
Statusaccepted
Valid Structures13
Candidates41
Total Time7m 34.7s
Search Details
Phase 1 SGs97
Phase 2 Pairs26
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 61/97: spg=47 | Found 51 cell(s): vol=641.3–1396.5 ų Phase 1 — rank 62/97: spg=25 | Found 27 cell(s): vol=641.3–1396.5 ų Phase 1 — rank 63/97: spg=16 | Found 10 cell(s): vol=641.3–1396.5 ų Phase 1 — rank 64/97: spg=17 | Found 22 cell(s): vol=641.3–1353.6 ų Phase 1 — rank 65/97: spg=51 | Found 20 cell(s): vol=641.3–1353.6 ų Phase 1 — rank 66/97: spg=28 | Found 20 cell(s): vol=641.3–1353.6 ų Phase 1 — rank 67/97: spg=26 | Found 18 cell(s): vol=641.3–1353.6 ų Phase 1 — rank 68/97: spg=62 | Found 7 cell(s): vol=641.3–1353.6 ų Phase 1 — rank 69/97: spg=33 | Found 7 cell(s): vol=641.3–1353.6 ų Phase 1 — rank 70/97: spg=18 | Found 18 cell(s): vol=641.3–1353.6 ų Phase 1 — rank 71/97: spg=19 | Found 5 cell(s): vol=641.3–1353.6 ų Phase 1 — rank 72/97: spg=59 | Found 23 cell(s): vol=641.3–1353.6 ų Phase 1 — rank 73/97: spg=31 | Found 23 cell(s): vol=641.3–1353.6 ų Phase 1 — rank 74/97: spg=58 | Found 7 cell(s): vol=926.6–1285.6 ų Phase 1 — rank 75/97: spg=34 | Found 7 cell(s): vol=926.6–1285.6 ų Phase 1 — rank 76/97: spg=48 | Found 3 cell(s): vol=926.6 ų Phase 1 — rank 77/97: spg=53 | Found 6 cell(s): vol=926.6–1324.3 ų Phase 1 — rank 78/97: spg=30 | Found 6 cell(s): vol=926.6–1324.3 ų Phase 1 — rank 79/97: spg=52 | Found 2 cell(s): vol=926.6 ų Phase 1 — rank 80/97: spg=55 | Found 7 cell(s): vol=926.6–1285.6 ų Phase 1 — rank 81/97: spg=32 | Found 7 cell(s): vol=926.6–1285.6 ų Phase 1 — rank 82/97: spg=71 | Found 3 cell(s): vol=926.6 ų Phase 1 — rank 83/97: spg=57 | Found 5 cell(s): vol=926.6–1324.3 ų Phase 1 — rank 84/97: spg=49 | Found 6 cell(s): vol=926.6–1324.3 ų Phase 1 — rank 85/97: spg=44 | Found 3 cell(s): vol=926.6 ų Phase 1 — rank 86/97: spg=29 | Found 5 cell(s): vol=926.6–1324.3 ų Phase 1 — rank 87/97: spg=27 | Found 4 cell(s): vol=926.6–1324.3 ų Phase 1 — rank 88/97: spg=24 | Found 1 cell(s): vol=926.6 ų Phase 1 — rank 89/97: spg=23 | Found 1 cell(s): vol=926.6 ų Phase 1 — rank 90/97: spg=56 | Found 3 cell(s): vol=926.6–1285.6 ų Phase 1 — rank 91/97: spg=74 | Found 2 cell(s): vol=926.6 ų Phase 1 — rank 92/97: spg=60 | Found 1 cell(s): vol=926.6 ų Phase 1 — rank 93/97: spg=50 | Found 1 cell(s): vol=926.6 ų Phase 1 — rank 94/97: spg=46 | Found 2 cell(s): vol=926.6 ų Phase 1 — rank 95/97: spg=72 | Found 1 cell(s): vol=926.6 ų Phase 1 — rank 96/97: spg=45 | Found 1 cell(s): vol=926.6 ų Phase 1 — rank 97/97: spg=54 | Found 2 cell(s): vol=1285.6 ų Phase 2: ranked 26 (cell, SPG) pair(s) from 97 seed SPG candidates. Volume range: 641.3–988.5 ų | Total candidates: 41 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 2 140 926.5 0.0002 66 1 0.011 12.373 6.052 2 2 130 926.5 0.0002 102 3 0.019 12.373 6.052 3 1 72 926.6 0.0001 72 9 0.023 12.370 12.376 6.053 4 1 71 926.6 0.0001 78 9 0.024 6.053 12.370 12.376 5 1 71 926.6 0.0001 78 9 0.024 12.370 6.053 12.376 6 1 71 926.6 0.0001 84 9 0.024 12.370 12.376 6.053 7 1 52 926.6 0.0001 108 9 0.028 6.053 12.370 12.376 8 1 52 926.6 0.0001 114 9 0.029 12.370 6.053 12.376 9 1 46 926.6 0.0001 132 9 0.031 12.370 12.376 6.053 10 1 57 926.6 0.0001 156 9 0.033 12.370 12.376 6.053 11 1 46 926.6 0.0001 156 9 0.033 6.053 12.370 12.376 12 1 136 926.5 0.0002 96 16 0.038 12.373 6.052 13 1 33 926.6 0.0001 240 9 0.041 6.053 12.370 12.376 14 1 33 926.6 0.0001 240 9 0.041 12.370 12.376 6.053 15 1 19 926.6 0.0001 240 9 0.041 6.053 12.370 12.376 16 2 58 926.6 0.0001 270 9 0.044 6.053 12.370 12.376 17 2 58 926.6 0.0001 270 9 0.044 12.370 6.053 12.376 18 2 58 926.6 0.0001 330 9 0.049 12.370 12.376 6.053 19 5 62 926.6 0.0001 642 9 0.068 6.053 12.370 12.376 20 5 62 926.6 0.0001 786 9 0.075 12.370 6.053 12.376 21 1 25 641.3 0.0063 152 23 0.200 17.498 4.200 8.726 22 1 25 641.3 0.0063 226 23 0.244 8.726 17.498 4.200 23 1 25 641.3 0.0063 278 23 0.270 8.726 4.200 17.498 24 1 19 988.5 0.0043 368 18 0.294 8.749 35.032 3.225 25 2 58 988.5 0.0043 568 13 0.314 8.749 35.032 3.225 26 2 58 988.5 0.0043 568 13 0.314 35.032 8.749 3.225 [Pair 1/26] vol=926.5 ų, spg=140, dims= 12.373 6.052: 2 WP choices. WP #1: spg=140, count=1, dof=3, n_wps=4, wyckoff=[['16k'], ['4b'], ['8h', '4a']] ID 1-3: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.993, -3.337, 0.002, 0.082 2.944, 0.999, 0.039, 0.3, 11.6s [best-energy-ok] ID 2-8: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.993, -3.337, 0.002, 0.038 2.944, 0.999, 0.039, 0.3, 2.9s [best-energy-ok] ID 3-10: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.993, -3.336, 0.002, 0.088 2.945, 0.999, 0.039, 0.3, 3.0s ID 4-12: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.992, -3.335, 0.003, 0.123 2.956, 0.999, 0.039, 0.3, 3.1s ID 5-14: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.992, -3.336, 0.002, 0.065 2.945, 0.999, 0.039, 0.3, 3.0s ID 6-18: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.968, -3.307, 0.002, 0.424 2.953, 0.999, 0.039, 0.3, 3.2s ID 7-19: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.993, -3.336, 0.003, 0.089 2.945, 0.999, 0.039, 0.3, 3.0s ID 8-23: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.993, -3.337, 0.003, 0.081 2.945, 0.999, 0.039, 0.3, 3.0s ID 9-24: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.633, -2.847, 0.024, 0.076 ID 10-26: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.992, -3.331, 0.003, 0.256 2.945, 0.999, 0.039, 0.3, 2.8s ID 11-28: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.993, -3.337, 0.002, 0.082 2.944, 0.999, 0.039, 0.3, 3.1s ID 12-33: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.386, 3.857, 0.061, 0.023 ID 13-35: * 32 5 140 I4/mcm 3.88 16k 4b 8h 4a , vol=926.5 ų 0.991, -3.336, 0.002, 0.130 2.944, 0.999, 0.039, 0.3, 3.0s Metrics: Wr=2.9438, R2=0.9991, Chi2=0.0390, score=0.3133, accepted=True, E=-3.3370, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=2.9438, R2=0.9991, Chi2=0.0390 Best structure saved to 0510/cifs/Match_Ca4MgSn3_140.cif Accepted solution: spg=140, Wr=2.9438, R2=0.9991, Chi2=0.0390, score=0.3133, E=-3.3370, dE=0.0000, Good fit found early: spg=140, R2=0.9991, Chi2=0.0390, dE_global=0.0000. Stopping search after pair 1/26 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 02.3s 2) Structure inference: 3m 32.4s Total: 7m 34.7s Best solution: spg=140, Wr=2.9438, R2=0.9991, Chi2=0.0390, score=0.3133, E=-3.3370, dE=0.0000, Return best result in spg=140. Best inferred-SG score observed: 0.3133