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CaHNi5_8
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCaHNi5
Crystal Systemmonoclinic
Input SG8
Solved SG8
R20.9988
Chi20.0573
Rwp/Wr3.2604
Statusaccepted
Valid Structures243
Candidates7
Total Time23h 26m 54.5s
Search Details
Phase 1 SGs36
Phase 2 Pairs3
Refined Structures144
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Metrics: Wr=70.2200, R2=0.4340, Chi2=26.5789, score=-32.7528, accepted=False, E=-4.6624, dE=0.0287 Final refinement results: Wr=70.2200, R2=0.4340, Chi2=26.5789 Best structure saved to 0518/cifs/Match_CaHNi5_8.cif WP #2: spg=8, count=1, dof=13, n_wps=6, wyckoff=[['2a'], ['2a'], ['4b', '2a', '2a', '2a']] ID 164-1: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.765, -4.632, 0.047, 0.076 66.882, 0.487, 24.112, -30.8, 17.0s [best-energy-ok] ID 165-3: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.983, -5.001, 0.004, 0.076 3.260, 0.999, 0.057, 0.2, 4.8s [best-energy-ok] ID 166-4: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.669, -2.111, 0.000, 0.156 ID 167-5: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.985, -4.991, 0.016, 0.082 3.261, 0.999, 0.057, 0.2, 6.3s ID 168-9: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.981, -5.014, 0.008, 0.098 3.276, 0.999, 0.058, 0.2, 6.7s ID 169-12: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.990, 0.016, 0.080 3.261, 0.999, 0.057, 0.2, 5.6s ID 170-14: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.715, -2.612, 0.076, 0.104 ID 171-19: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.989, 0.009, 0.075 3.273, 0.999, 0.058, 0.2, 6.3s ID 172-21: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.983, -4.998, 0.003, 0.072 3.274, 0.999, 0.058, 0.2, 13.2s ID 173-22: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.989, 0.009, 0.090 3.279, 0.999, 0.058, 0.2, 6.8s ID 174-30: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.742, -4.541, 0.089, 0.057 68.680, 0.459, 25.426, -31.9, 16.6s ID 175-32: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.868, -4.556, 0.051, 0.062 61.729, 0.563, 20.540, -28.0, 15.4s ID 176-34: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.671, -2.373, 0.044, 0.075 ID 177-39: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.743, -4.541, 0.089, 0.090 68.223, 0.466, 25.089, -31.6, 11.9s ID 178-41: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.991, 0.016, 0.064 3.274, 0.999, 0.058, 0.2, 6.0s ID 179-42: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.858, -4.605, 0.046, 0.092 56.659, 0.631, 17.304, -25.2, 6.8s ID 180-47: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.991, 0.016, 0.076 3.262, 0.999, 0.057, 0.2, 6.1s ID 181-51: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.981, -5.014, 0.008, 0.087 29.099, 0.903, 4.564, -11.2, 5.9s ID 182-52: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.846, -4.632, 0.056, 0.071 60.880, 0.575, 19.979, -27.5, 27.7s ID 183-53: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.991, 0.016, 0.081 3.261, 0.999, 0.057, 0.2, 5.3s ID 184-54: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.866, -4.568, 0.053, 0.077 62.442, 0.552, 21.017, -28.4, 10.9s ID 185-55: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.612, -2.115, 0.005, 0.247 ID 186-56: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.956, -4.628, 0.029, 0.095 55.277, 0.649, 16.470, -24.4, 16.3s ID 187-58: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.867, -4.556, 0.051, 0.072 61.292, 0.569, 20.250, -27.7, 13.7s ID 188-61: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.983, -4.998, 0.003, 0.098 3.274, 0.999, 0.058, 0.2, 5.7s ID 189-62: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.983, -4.998, 0.003, 0.067 3.262, 0.999, 0.057, 0.2, 6.3s ID 190-66: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.991, 0.016, 0.077 3.268, 0.999, 0.058, 0.2, 6.3s ID 191-69: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.660, -2.309, 0.042, 0.071 ID 192-70: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.859, -4.566, 0.054, 0.070 61.987, 0.559, 20.712, -28.1, 17.0s ID 193-75: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.956, -4.627, 0.029, 0.088 53.041, 0.677, 15.165, -23.2, 29.5s ID 194-76: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.693, -2.290, 0.010, 0.323 ID 195-77: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.903, -4.632, 0.032, 0.061 6.520, 0.995, 0.229, -1.2, 6.9s ID 196-79: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.782, -2.372, 0.034, 0.252 68.043, 0.469, 24.956, -31.5, 14.1s ID 197-80: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.900, -4.633, 0.032, 0.070 6.033, 0.996, 0.196, -1.0, 7.4s ID 198-83: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.981, -5.011, 0.007, 0.180 3.262, 0.999, 0.057, 0.2, 5.5s ID 199-84: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.981, -5.015, 0.007, 0.071 3.335, 0.999, 0.060, 0.2, 7.1s ID 200-89: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.623, -1.610, 0.072, 0.331 ID 201-90: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.711, -2.612, 0.075, 0.092 ID 202-100: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.983, -5.001, 0.004, 0.068 3.262, 0.999, 0.057, 0.2, 6.0s ID 203-102: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.831, -4.608, 0.050, 0.080 60.892, 0.574, 19.987, -27.5, 9.1s ID 204-103: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.653, -2.323, 0.028, 0.458 ID 205-104: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.981, -5.014, 0.008, 0.093 3.262, 0.999, 0.057, 0.2, 5.7s ID 206-111: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.749, -4.540, 0.090, 0.093 68.190, 0.466, 25.064, -31.6, 17.3s ID 207-113: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.981, -5.015, 0.008, 0.087 3.263, 0.999, 0.057, 0.2, 5.8s ID 208-116: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.656, -1.895, 0.033, 0.233 ID 209-117: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.628, -2.341, 0.090, 0.393 ID 210-118: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.700, -1.976, 0.007, 0.150 ID 211-127: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.781, -4.634, 0.051, 0.084 66.761, 0.488, 24.025, -30.8, 19.0s ID 212-128: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.991, 0.016, 0.091 3.261, 0.999, 0.057, 0.2, 15.6s ID 213-135: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.991, 0.016, 0.072 3.262, 0.999, 0.057, 0.2, 5.9s ID 214-137: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.872, -4.551, 0.045, 0.062 59.686, 0.591, 19.203, -26.8, 11.4s ID 215-138: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.669, -2.117, 0.009, 0.209 ID 216-139: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.748, -4.631, 0.046, 0.067 67.220, 0.481, 24.356, -31.0, 16.6s ID 217-141: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.845, -4.630, 0.057, 0.066 61.298, 0.569, 20.254, -27.7, 21.7s ID 218-142: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.680, -2.123, 0.076, 0.081 ID 219-146: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.981, -5.015, 0.008, 0.083 3.261, 0.999, 0.057, 0.2, 5.6s ID 220-151: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.839, -2.375, 0.030, 0.376 63.560, 0.536, 21.776, -29.0, 18.5s ID 221-152: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -5.001, 0.003, 0.083 3.262, 0.999, 0.057, 0.2, 5.9s ID 222-153: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.831, -4.469, 0.083, 0.057 65.032, 0.515, 22.797, -29.8, 11.2s ID 223-155: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.981, -5.014, 0.007, 0.094 3.261, 0.999, 0.057, 0.2, 5.3s ID 224-156: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.555, -2.344, 0.063, 0.073 ID 225-159: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.687, -2.369, 0.042, 0.095 ID 226-164: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.858, -4.633, 0.055, 0.094 60.586, 0.579, 19.786, -27.3, 10.9s ID 227-173: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.709, -1.970, 0.075, 0.464 ID 228-174: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.983, -4.998, 0.003, 0.061 3.262, 0.999, 0.057, 0.2, 6.6s ID 229-176: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.663, -1.946, 0.070, 0.485 ID 230-178: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.850, -4.633, 0.057, 0.100 59.540, 0.593, 19.109, -26.7, 7.6s ID 231-179: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.675, -2.330, 0.033, 0.316 ID 232-180: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.991, 0.016, 0.072 3.274, 0.999, 0.058, 0.2, 8.4s ID 233-182: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.744, -4.630, 0.046, 0.090 67.566, 0.476, 24.608, -31.2, 16.9s ID 234-185: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.981, -5.015, 0.007, 0.099 3.262, 0.999, 0.057, 0.2, 5.6s ID 235-186: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.712, -2.109, 0.020, 0.307 ID 236-189: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.989, 0.009, 0.058 3.278, 0.999, 0.058, 0.2, 5.9s ID 237-193: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.984, -4.991, 0.016, 0.065 3.261, 0.999, 0.057, 0.2, 6.0s ID 238-195: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.750, -4.629, 0.045, 0.095 67.951, 0.470, 24.889, -31.5, 22.6s ID 239-197: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.956, -4.627, 0.028, 0.080 53.088, 0.676, 15.192, -23.3, 28.9s ID 240-199: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.983, -4.998, 0.002, 0.090 3.263, 0.999, 0.057, 0.2, 7.1s ID 241-202: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.958, -4.627, 0.028, 0.094 53.235, 0.675, 15.276, -23.3, 24.5s ID 242-204: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.983, -4.997, 0.004, 0.098 3.263, 0.999, 0.057, 0.2, 7.1s ID 243-206: * 14 17 8 Cm 6.46 2a 2a 4b 2a 2a 2a , vol=171.9 ų 0.981, -5.014, 0.007, 0.083 3.275, 0.999, 0.058, 0.2, 5.2s Metrics: Wr=3.2604, R2=0.9988, Chi2=0.0573, score=0.1825, accepted=True, E=-5.0009, dE=0.0139 Early stop: excellent solution found. Final refinement results: Wr=3.2604, R2=0.9988, Chi2=0.0573 Best structure saved to 0518/cifs/Match_CaHNi5_8.cif Accepted solution: spg=8, Wr=3.2604, R2=0.9988, Chi2=0.0573, score=0.1825, E=-5.0009, dE=0.0139, Good fit found early: spg=8, R2=0.9988, Chi2=0.0573, dE_global=0.0139. Stopping search after pair 3/3 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 49.3s 2) Structure inference: 23h 15m 05.2s Total: 23h 26m 54.5s Best solution: spg=8, Wr=3.2604, R2=0.9988, Chi2=0.0573, score=0.1825, E=-5.0009, dE=0.0139, Return best result in spg=8. Best inferred-SG score observed: 0.1825