Back to search page
La3Pd4Si4_71

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaLa3Pd4Si4
Crystal Systemorthorhombic
Input SG71
Solved SG44
R20.9951
Chi20.0499
Rwp/Wr6.8825
Statusaccepted
Valid Structures46
Candidates21
Total Time33m 56.7s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs85
Phase 2 Pairs6
Refined Structures13
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 78/85: spg=14 | Found 14 cell(s): vol=550.8–1302.7 Å³
Phase 1 — rank 79/85: spg=13 | Found 16 cell(s): vol=550.8–1302.7 Å³
Phase 1 — rank 80/85: spg=7 | Found 16 cell(s): vol=550.8–1302.7 Å³
Phase 1 — rank 81/85: spg=10 | Found 12 cell(s): vol=380.7–1302.7 Å³
Phase 1 — rank 82/85: spg=6 | Found 12 cell(s): vol=380.7–1302.7 Å³
Phase 1 — rank 83/85: spg=3 | Found 12 cell(s): vol=380.7–1302.7 Å³
Phase 1 — rank 84/85: spg=11 | Found 11 cell(s): vol=380.7–1302.7 Å³
Phase 1 — rank 85/85: spg=4 | Found 11 cell(s): vol=380.7–1302.7 Å³
Phase 2: ranked 6 (cell, SPG) pair(s) from 85 seed SPG candidates. Volume range: 453.6–453.6 Å³ | Total candidates: 21
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(Å³)  Chi2    EstTrials Missing  BalScore  Dims
--------------------------------------------------------------------------------------------------------
1     2     44    453.6       0.0011   88        11       0.066       24.800     4.309     4.245
2     5     71    453.6       0.0011   100       11       0.070       24.800     4.309     4.245
3     2     44    453.6       0.0011   248       11       0.111        4.309    24.800     4.245
4     5     71    453.6       0.0011   260       11       0.114        4.309    24.800     4.245
5     2     44    453.6       0.0011   368       11       0.135        4.245     4.309    24.800
6     5     71    453.6       0.0011   440       11       0.148        4.245     4.309    24.800


[Pair 1/6] vol=453.6 Å³, spg=44, dims=  24.800     4.309     4.245: 2 WP choices.
WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2a'], ['4d', '4d'], ['4d', '2b', '2b']]
WP #2: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2a'], ['4d', '2b', '2b'], ['4d', '4d']]

[Pair 2/6] vol=453.6 Å³, spg=71, dims=  24.800     4.309     4.245: 5 WP choices.
WP #1: spg=71, count=17, dof=5, n_wps=6, wyckoff=[['4j', '2a'], ['4j', '4i'], ['4j', '4i']]
WP #2: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['4j', '2c'], ['8l'], ['4i', '4h']]
WP #3: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['4j', '2c'], ['4i', '4h'], ['8l']]
WP #4: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['4j', '2c'], ['8l'], ['4i', '4g']]
WP #5: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['4j', '2c'], ['4i', '4g'], ['8l']]

[Pair 3/6] vol=453.6 Å³, spg=44, dims=   4.309    24.800     4.245: 2 WP choices.
WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2a'], ['4d', '4d'], ['4d', '2b', '2b']]
ID  1-3: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.524, -5.021, 0.067, 0.310
ID  2-5: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.617, -5.275, 0.089, 0.073
ID  3-9: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.762, -5.183, 0.099, 0.085 67.685,  0.530,  4.829, -27.2, 11.4s [best-energy-ok]
ID  4-15: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.581, -5.211, 0.061, 0.098
ID  5-21: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.682, -5.281, 0.077, 0.072
ID  6-22: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.924, -5.308, 0.074, 0.225 61.764,  0.609,  4.021, -24.6, 6.7s [best-energy-ok]
ID  7-24: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.939, -5.308, 0.055, 0.085 42.467,  0.815,  1.901, -16.1, 57.9s [best-energy-ok]
ID  8-27: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.396, -5.114, 0.104, 0.098
ID  9-31: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.373, -5.038, 0.079, 0.076
ID 10-38: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.893, -5.186, 0.087, 0.062 24.117,  0.940,  0.613, -8.4, 8.7s
ID 11-41: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.974, -5.418, 0.048, 0.094  6.882,  0.995,  0.050, -1.3, 8.7s [best-energy-ok]
ID 12-43: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.916, -5.322, 0.075, 0.069 64.043,  0.579,  4.323, -25.6, 22.4s
ID 13-45: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.670, -5.280, 0.077, 0.077
ID 14-47: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.845, -5.201, 0.066, 0.079 17.737,  0.968,  0.332, -5.7, 10.1s
ID 15-48: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.566, -4.230, 0.250, 0.093
ID 16-51: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.489, -5.127, 0.124, 0.086
ID 17-54: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.392, -5.114, 0.105, 0.091
  Refinement failed; continuing search without refined metrics.
ID 18-55: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.921, -5.324, 0.078, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 19-58: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.927, -5.145, 0.082, 0.096 [refine-failed]
ID 20-59: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.450, -4.547, 0.188, 0.076
  Refinement failed; continuing search without refined metrics.
ID 21-60: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.896, -5.006, 0.079, 0.089 [refine-failed]
ID 22-63: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.578, -5.142, 0.080, 0.078
ID 23-64: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.407, -5.038, 0.126, 0.262
ID 24-66: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.737, -4.830, 0.119, 0.078
ID 25-67: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.610, -5.267, 0.062, 0.085
  Refinement failed; continuing search without refined metrics.
ID 26-68: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.899, -4.989, 0.083, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 27-71: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.983, -5.416, 0.059, 0.098 [refine-failed]
ID 28-74: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.874, -5.313, 0.071, 0.198 72.739,  0.457,  5.577, -29.5, 33.0s
ID 29-75: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.460, -4.883, 0.118, 0.100
ID 30-76: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.801, -5.166, 0.087, 0.070 58.699,  0.647,  3.632, -23.2, 3.5s
ID 31-78: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.693, -5.017, 0.078, 0.067
ID 32-80: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.532, -5.189, 0.092, 0.088
ID 33-97: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.720, -5.159, 0.091, 0.083 72.536,  0.460,  5.546, -29.4, 44.9s
ID 34-100: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.581, -4.353, 0.217, 0.090
ID 35-101: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.939, -5.155, 0.066, 0.080 15.658,  0.975,  0.258, -4.9, 15.0s
ID 36-102: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.387, -4.997, 0.107, 0.053
ID 37-104: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.409, -5.286, 0.080, 0.086
ID 38-106: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.534, -5.307, 0.060, 0.097
ID 39-108: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.467, -4.601, 0.209, 0.100
ID 40-109: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.801, -5.127, 0.105, 0.153 79.444,  0.353,  6.652, -32.6, 5.8s
ID 41-115: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.373, -3.200, 0.255, 0.065
ID 42-117: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.977, -5.413, 0.043, 0.080  6.915,  0.995,  0.050, -1.3, 7.9s
ID 43-118: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.454, -4.547, 0.189, 0.087
ID 44-119: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.419, -4.463, 0.184, 0.091
ID 45-120: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.391, -5.024, 0.116, 0.086
ID 46-124: * 22  14   44 Imm2           6.99 4d 2a 4d 4d 4d 2b 2b ,  vol=453.6 Å³ 0.570, -5.220, 0.039, 0.089
Metrics: Wr=6.8825, R2=0.9951, Chi2=0.0499, score=-1.2703, accepted=True, E=-5.4175, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=6.8825, R2=0.9951, Chi2=0.0499
Best structure saved to 0510/cifs/Match_La3Pd4Si4_44.cif
Accepted solution: spg=44, Wr=6.8825, R2=0.9951, Chi2=0.0499, score=-1.2703, E=-5.4175, dE=0.0000, 
Good fit found early: spg=44, R2=0.9951, Chi2=0.0499, dE_global=0.0000. Stopping search after pair 3/6 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 39.8s
  2) Structure inference: 19m 16.9s
  Total: 33m 56.7s
Best solution: spg=44, Wr=6.8825, R2=0.9951, Chi2=0.0499, score=-1.2703, E=-5.4175, dE=0.0000, 
Return best result in spg=44.
Best inferred-SG score observed: -1.2703