Back to search page
NiPr3Si3_44

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

FormulaNiPr3Si3
Crystal Systemorthorhombic
Input SG44
Solved SG31
R20.9971
Chi20.0462
Rwp/Wr5.2614
Statusaccepted
Valid Structures136
Candidates83
Total Time3h 38m 26.8s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs73
Phase 2 Pairs51
Refined Structures53
Refine Failures8
Reached maximum structure limit and Stop further generation.
Log Preview

ID 63-38: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.598, -5.590, 0.030, 0.078
ID 64-44: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.896, -5.169, 0.074, 0.035 52.951,  0.707,  4.677, -21.1, 27.6s
ID 65-46: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.782, -4.964, 0.067, 0.085 67.322,  0.526,  7.560, -27.7, 25.3s
ID 66-51: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.880, -5.157, 0.028, 0.098 58.814,  0.638,  5.770, -23.7, 3.5s
ID 67-52: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.878, -5.169, 0.029, 0.095 61.520,  0.604,  6.313, -25.0, 1.4s
ID 68-56: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.839, -4.823, 0.131, 0.075 71.957,  0.458,  8.637, -29.8, 12.9s
ID 69-63: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.621, -5.588, 0.018, 0.063
ID 70-67: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.663, -4.669, 0.121, 0.097
ID 71-68: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.710, -5.390, 0.032, 0.094 75.528,  0.403,  9.515, -31.5, 2.3s
ID 72-69: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.674, -4.820, 0.153, 0.078
ID 73-71: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.809, -4.771, 0.116, 0.092 61.974,  0.598,  6.407, -25.2, 59.2s
ID 74-77: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.621, -4.668, 0.095, 0.084
ID 75-80: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.536, -4.545, 0.134, 0.092
ID 76-82: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.757, -4.790, 0.139, 0.088
ID 77-86: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.577, -5.481, 0.038, 0.075
ID 78-88: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.935, -5.353, 0.024, 0.090 16.601,  0.971,  0.460, -5.3, 3.9s
ID 79-89: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.849, -5.120, 0.091, 0.100 72.575,  0.449,  8.786, -30.1, 21.7s
ID 80-90: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.948, -5.306, 0.073, 0.078  8.900,  0.992,  0.132, -2.1, 16.0s
ID 81-93: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.604, -4.884, 0.121, 0.099
  Refinement failed; continuing search without refined metrics.
ID 82-96: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.910, -5.341, 0.080, 0.073 [refine-failed]
ID 83-108: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.618, -4.567, 0.098, 0.062
ID 84-112: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.714, -4.803, 0.080, 0.090
ID 85-116: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.776, -5.469, 0.032, 0.093 75.370,  0.405,  9.476, -31.4, 8.0s
ID 86-117: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.493, -5.248, 0.055, 0.050
ID 87-118: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.855, -5.168, 0.035, 0.098 62.379,  0.593,  6.491, -25.4, 3.5s
ID 88-119: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.884, -5.157, 0.029, 0.075 63.027,  0.584,  6.626, -25.7, 4.0s
ID 89-124: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.681, -5.281, 0.048, 0.079
ID 90-126: * 14  10   44 Imm2           5.95 2a 2b 2b 2a 2b 2b 2a ,  vol=315.7 Å³ 0.656, -5.524, 0.030, 0.093
Metrics: Wr=72.6801, R2=0.4471, Chi2=8.8112, score=-30.1636, accepted=False, E=-5.5440, dE=0.0628

Final refinement results: Wr=72.6801, R2=0.4471, Chi2=8.8112
Best structure saved to 0510/cifs/Match_NiPr3Si3_44.cif

[Pair 15/51] vol=315.7 Å³, spg=31, dims=   4.011    18.124     4.342: 1 WP choices.
WP #1: spg=31, count=1, dof=14, n_wps=7, wyckoff=[['2a'], ['2a', '2a', '2a'], ['2a', '2a', '2a']]
  Refinement failed; continuing search without refined metrics.
ID 91-2: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.818, -5.325, 0.029, 0.080 [refine-failed]
ID 92-14: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.498, -5.295, 0.006, 0.092
ID 93-15: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.805, -5.619, 0.011, 0.093 79.434,  0.340, 10.525, -33.4, 9.3s [best-energy-ok]
ID 94-18: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.577, -5.792, 0.006, 0.078
ID 95-19: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.488, -3.748, 0.180, 0.167
ID 96-21: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.815, -5.124, 0.065, 0.067 73.293,  0.438,  8.961, -30.5, 7.1s
ID 97-28: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.988, -5.851, 0.004, 0.075  5.261,  0.997,  0.046, -0.6, 6.6s [best-energy-ok]
ID 98-29: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.693, -5.581, 0.025, 0.085
ID 99-31: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.687, -5.464, 0.011, 0.077
  Refinement failed; continuing search without refined metrics.
ID 100-32: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.718, -5.810, 0.004, 0.095 [refine-failed]
ID 101-33: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.540, -5.321, 0.012, 0.097
ID 102-36: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.614, -5.561, 0.024, 0.056
ID 103-42: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.591, -5.446, 0.032, 0.068
ID 104-46: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.797, -5.646, 0.012, 0.080 81.766,  0.300, 11.152, -34.5, 9.5s
ID 105-47: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.550, -5.568, 0.016, 0.098
ID 106-48: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.629, -5.065, 0.043, 0.045
ID 107-50: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.647, -5.267, 0.036, 0.048
ID 108-55: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.578, -5.342, 0.045, 0.089
ID 109-59: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.738, -5.487, 0.027, 0.081 89.331,  0.165, 13.311, -38.1, 11.5s
ID 110-62: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.691, -5.467, 0.009, 0.084
ID 111-65: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.538, -5.778, 0.005, 0.067
ID 112-74: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.711, -5.872, 0.004, 0.049 86.190,  0.222, 12.391, -36.6, 40.7s
ID 113-77: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.771, -5.355, 0.035, 0.086
ID 114-79: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.571, -5.469, 0.020, 0.058
ID 115-80: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.834, -5.800, 0.004, 0.082 75.285,  0.407,  9.454, -31.4, 37.9s
ID 116-81: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.453, -5.671, 0.020, 0.066
ID 117-84: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.605, -5.397, 0.044, 0.050
ID 118-90: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.530, -4.558, 0.119, 0.073
ID 119-92: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.551, -4.874, 0.077, 0.080
ID 120-101: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.595, -5.476, 0.022, 0.092
ID 121-115: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.812, -5.579, 0.015, 0.047 84.519,  0.252, 11.915, -35.8, 2.3s
ID 122-119: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.771, -5.453, 0.011, 0.074 83.384,  0.272, 11.598, -35.3, 10.2s
ID 123-121: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.865, -5.329, 0.025, 0.093 64.963,  0.558,  7.039, -26.6, 9.2s
ID 124-122: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.725, -5.468, 0.037, 0.088 88.336,  0.183, 13.016, -37.7, 44.9s
ID 125-127: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.703, -5.810, 0.003, 0.077 89.005,  0.171, 13.214, -38.0, 12.2s
ID 126-138: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.785, -5.545, 0.021, 0.079 74.039,  0.426,  9.144, -30.8, 17.9s
  Refinement failed; continuing search without refined metrics.
ID 127-141: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.876, -5.873, 0.008, 0.096 [refine-failed]
ID 128-142: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.730, -5.649, 0.018, 0.078 82.708,  0.284, 11.410, -34.9, 8.1s
ID 129-143: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.839, -5.270, 0.037, 0.078 65.813,  0.547,  7.225, -27.0, 39.2s
ID 130-146: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.804, -5.315, 0.015, 0.086 68.123,  0.514,  7.741, -28.0, 18.7s
ID 131-147: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.493, -5.282, 0.040, 0.070
ID 132-150: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.686, -5.235, 0.053, 0.091
ID 133-151: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.601, -5.070, 0.062, 0.076
ID 134-152: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.570, -5.557, 0.020, 0.098
ID 135-153: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.632, -5.527, 0.011, 0.091
ID 136-154: * 14  17   31 Pmn21          5.95 2a 2a 2a 2a 2a 2a 2a ,  vol=315.7 Å³ 0.624, -5.673, 0.017, 0.076
Metrics: Wr=5.2614, R2=0.9971, Chi2=0.0462, score=-0.6181, accepted=True, E=-5.8507, dE=0.0227
Early stop: excellent solution found.

Final refinement results: Wr=5.2614, R2=0.9971, Chi2=0.0462
Best structure saved to 0510/cifs/Match_NiPr3Si3_31.cif
Accepted solution: spg=31, Wr=5.2614, R2=0.9971, Chi2=0.0462, score=-0.6181, E=-5.8507, dE=0.0227, 
Good fit found early: spg=31, R2=0.9971, Chi2=0.0462, dE_global=0.0227. Stopping search after pair 15/51 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 47.2s
  2) Structure inference: 3h 24m 39.5s
  Total: 3h 38m 26.8s
Best solution: spg=31, Wr=5.2614, R2=0.9971, Chi2=0.0462, score=-0.6181, E=-5.8507, dE=0.0227, 
Return best result in spg=31.
Best inferred-SG score observed: -0.6181