Back to search page
As4C3Cr12N_12
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
FormulaAs4C3Cr12N
Crystal Systemmonoclinic
Input SG12
Solved SG10
R20.2194
Chi235.7861
Rwp/Wr85.2551
Statusbest_result
Valid Structures14
Candidates7
Total Time45m 22.2s
Search Details
Phase 1 SGs44
Phase 2 Pairs7
Refined Structures7
Refine Failures4
More than one attempt reached and Stop further generation.
Log Preview
Phase 1 — rank 8/44: spg=41 | Found 1 cell(s): vol=1136.1 ų Phase 1 — rank 9/44: spg=17 | Found 26 cell(s): vol=457.7–1183.6 ų Phase 1 — rank 10/44: spg=18 | Found 21 cell(s): vol=457.7–1183.6 ų Phase 1 — rank 11/44: spg=59 | Found 28 cell(s): vol=457.7–1183.6 ų Phase 1 — rank 12/44: spg=31 | Found 28 cell(s): vol=457.7–1183.6 ų Phase 1 — rank 13/44: spg=62 | Found 8 cell(s): vol=685.6–1136.1 ų Phase 1 — rank 14/44: spg=33 | Found 8 cell(s): vol=685.6–1136.1 ų Phase 1 — rank 15/44: spg=53 | Found 11 cell(s): vol=685.6–1183.6 ų Phase 1 — rank 16/44: spg=30 | Found 11 cell(s): vol=685.6–1183.6 ų Phase 1 — rank 17/44: spg=54 | Found 6 cell(s): vol=906.8–1136.1 ų Phase 1 — rank 18/44: spg=47 | Found 60 cell(s): vol=457.7–1158.1 ų Phase 1 — rank 19/44: spg=25 | Found 30 cell(s): vol=457.7–1158.1 ų Phase 1 — rank 20/44: spg=16 | Found 10 cell(s): vol=457.7–1158.1 ų Phase 1 — rank 21/44: spg=57 | Found 8 cell(s): vol=906.8–1136.1 ų Phase 1 — rank 22/44: spg=29 | Found 8 cell(s): vol=906.8–1136.1 ų Phase 1 — rank 23/44: spg=55 | Found 12 cell(s): vol=875.7–1161.6 ų Phase 1 — rank 24/44: spg=32 | Found 12 cell(s): vol=875.7–1161.6 ų Phase 1 — rank 25/44: spg=40 | Found 1 cell(s): vol=1136.1 ų Phase 1 — rank 26/44: spg=39 | Found 2 cell(s): vol=1136.1 ų Phase 1 — rank 27/44: spg=58 | Found 8 cell(s): vol=685.6–906.8 ų Phase 1 — rank 28/44: spg=34 | Found 8 cell(s): vol=685.6–906.8 ų Phase 1 — rank 29/44: spg=50 | Found 6 cell(s): vol=875.7–1136.1 ų Phase 1 — rank 30/44: spg=49 | Found 6 cell(s): vol=906.8 ų Phase 1 — rank 31/44: spg=27 | Found 3 cell(s): vol=906.8 ų Phase 1 — rank 32/44: spg=19 | Found 5 cell(s): vol=457.7–1072.4 ų Phase 1 — rank 33/44: spg=38 | Found 2 cell(s): vol=1136.1 ų Phase 1 — rank 34/44: spg=12 | Found 3 cell(s): vol=228.3–1038.5 ų Phase 1 — rank 35/44: spg=8 | Found 3 cell(s): vol=228.3–1038.5 ų Phase 1 — rank 36/44: spg=5 | Found 3 cell(s): vol=228.3–1038.5 ų Phase 1 — rank 37/44: spg=14 | Found 8 cell(s): vol=338.9–1188.9 ų Phase 1 — rank 38/44: spg=13 | Found 8 cell(s): vol=338.9–1188.9 ų Phase 1 — rank 39/44: spg=7 | Found 8 cell(s): vol=338.9–1188.9 ų Phase 1 — rank 40/44: spg=11 | Found 5 cell(s): vol=338.9–1188.9 ų Phase 1 — rank 41/44: spg=10 | Found 5 cell(s): vol=338.9–1188.9 ų Phase 1 — rank 42/44: spg=6 | Found 5 cell(s): vol=338.9–1188.9 ų Phase 1 — rank 43/44: spg=4 | Found 5 cell(s): vol=338.9–1188.9 ų Phase 1 — rank 44/44: spg=3 | Found 5 cell(s): vol=338.9–1188.9 ų Phase 2: ranked 7 (cell, SPG) pair(s) from 44 seed SPG candidates. Volume range: 338.9–457.7 ų | Total candidates: 7 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 10 338.9 0.0422 110 17 0.222 5.308 7.439 11.649 47.460 2 1 47 457.7 0.0368 150 28 0.362 3.027 7.434 20.340 3 1 47 457.7 0.0368 150 28 0.362 3.027 20.340 7.434 4 1 47 457.7 0.0368 150 28 0.362 7.434 3.027 20.340 5 1 47 457.7 0.0368 150 28 0.362 20.340 3.027 7.434 6 1 47 457.7 0.0368 150 28 0.362 7.434 20.340 3.027 7 1 47 457.7 0.0368 150 28 0.362 20.340 7.434 3.027 [Pair 1/7] vol=338.9 ų, spg=10, dims= 5.308 7.439 11.649 47.460: 1 WP choices. WP #1: spg=10, count=1, dof=14, n_wps=10, wyckoff=[['2n', '2m'], ['1e', '1c', '1a'], ['4o', '4o', '2n', '2m'], ['1h']] ID 1-8: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.774, -7.862, 0.060, 0.103 85.255, 0.219, 35.786, -40.9, 25.2s [best-energy-ok] ID 2-11: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.822, -7.908, 0.067, 0.065 88.089, 0.167, 38.205, -42.6, 29.2s ID 3-12: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.704, -7.761, 0.052, 0.074 71.890, 0.445, 25.446, -33.2, 16.7s Refinement failed; continuing search without refined metrics. ID 4-13: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.786, -7.814, 0.059, 0.098 [refine-failed] ID 5-26: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.681, -7.810, 0.067, 0.069 Refinement failed; continuing search without refined metrics. ID 6-35: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.812, -7.744, 0.035, 0.094 [refine-failed] ID 7-36: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.630, -7.792, 0.081, 0.086 ID 8-46: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.756, -7.829, 0.084, 0.065 88.845, 0.152, 38.863, -43.1, 42.4s Refinement failed; continuing search without refined metrics. ID 9-49: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.804, -7.905, 0.057, 0.070 [refine-failed] ID 10-50: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.636, -7.928, 0.039, 0.084 Refinement failed; continuing search without refined metrics. ID 11-59: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.755, -7.761, 0.075, 0.055 [refine-failed] ID 12-60: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.789, -7.823, 0.065, 0.087 91.246, 0.106, 40.992, -44.5, 47.4s ID 13-83: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.778, -7.810, 0.056, 0.080 88.545, 0.158, 38.601, -42.9, 24.9s ID 14-101: * 20 18 10 P2/m 4.77 2n 2m 1e 1c 1a 4o 4o 2n 2m 1h , vol=338.9 ų 0.814, -7.807, 0.055, 0.085 87.557, 0.177, 37.745, -42.3, 16.9s Metrics: Wr=85.2551, R2=0.2194, Chi2=35.7861, score=-40.9302, accepted=False, E=-7.8616, dE=0.0667 Final refinement results: Wr=85.2551, R2=0.2194, Chi2=35.7861 Best structure saved to 0518/cifs/Match_As4C3Cr12N_10.cif [Pair 2/7] vol=457.7 ų, spg=47, dims= 3.027 7.434 20.340: 1 WP choices. WP #1: spg=47, count=1, dof=15, n_wps=15, wyckoff=[['8A'], ['1g', '1f', '1e', '1d', '1c', '1b'], ['4z', '4y', '4x', '4w', '4v', '4u'], ['1h', '1a']] [Pair 3/7] vol=457.7 ų, spg=47, dims= 3.027 20.340 7.434: 1 WP choices. WP #1: spg=47, count=1, dof=15, n_wps=15, wyckoff=[['8A'], ['1g', '1f', '1e', '1d', '1c', '1b'], ['4z', '4y', '4x', '4w', '4v', '4u'], ['1h', '1a']] [Pair 4/7] vol=457.7 ų, spg=47, dims= 7.434 3.027 20.340: 1 WP choices. WP #1: spg=47, count=1, dof=15, n_wps=15, wyckoff=[['8A'], ['1g', '1f', '1e', '1d', '1c', '1b'], ['4z', '4y', '4x', '4w', '4v', '4u'], ['1h', '1a']] [Pair 5/7] vol=457.7 ų, spg=47, dims= 20.340 3.027 7.434: 1 WP choices. WP #1: spg=47, count=1, dof=15, n_wps=15, wyckoff=[['8A'], ['1g', '1f', '1e', '1d', '1c', '1b'], ['4z', '4y', '4x', '4w', '4v', '4u'], ['1h', '1a']] [Pair 6/7] vol=457.7 ų, spg=47, dims= 7.434 20.340 3.027: 1 WP choices. WP #1: spg=47, count=1, dof=15, n_wps=15, wyckoff=[['8A'], ['1g', '1f', '1e', '1d', '1c', '1b'], ['4z', '4y', '4x', '4w', '4v', '4u'], ['1h', '1a']] [Pair 7/7] vol=457.7 ų, spg=47, dims= 20.340 7.434 3.027: 1 WP choices. WP #1: spg=47, count=1, dof=15, n_wps=15, wyckoff=[['8A'], ['1g', '1f', '1e', '1d', '1c', '1b'], ['4z', '4y', '4x', '4w', '4v', '4u'], ['1h', '1a']] More than one attempt reached and Stop further generation. Timing breakdown: 1) SPG + cell inference: 21m 17.1s 2) Structure inference: 24m 05.1s Total: 45m 22.2s No acceptance; return best result in spg=10 Best inferred-SG score observed: -40.9302