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Nd4Si7_25
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNd4Si7
Crystal Systemorthorhombic
Input SG25
Solved SG25
R20.9977
Chi20.0274
Rwp/Wr4.6713
Statusaccepted
Valid Structures35
Candidates48
Total Time23m 49.3s
Search Details
Phase 1 SGs82
Phase 2 Pairs37
Refined Structures9
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 2 25 240.9 0.0005 88 6 0.029 4.242 13.816 4.110 2 2 25 240.9 0.0005 286 6 0.052 4.242 4.110 13.816 3 1 20 963.5 0.0005 140 22 0.132 8.221 8.483 13.816 4 1 62 963.6 0.0005 272 18 0.164 4.242 8.220 27.637 5 1 62 963.6 0.0005 272 18 0.164 27.637 8.220 4.242 6 1 62 963.6 0.0005 292 18 0.170 27.637 4.242 8.220 7 1 12 484.2 0.0214 130 9 0.271 18.873 4.111 8.491 47.320 8 1 18 481.0 0.0108 152 18 0.306 27.566 4.243 4.113 9 1 15 852.5 0.0171 233 4 0.311 9.448 28.757 4.290 47.010 10 2 12 966.7 0.0090 330 5 0.334 9.401 32.945 4.245 47.320 11 1 72 948.1 0.0349 55 12 0.341 13.829 12.724 5.388 12 1 72 948.1 0.0349 55 12 0.341 12.724 13.829 5.388 13 2 12 852.5 0.0171 318 4 0.363 9.448 28.757 4.290 47.010 14 2 12 965.9 0.0112 294 7 0.397 7.230 32.945 4.242 72.930 15 1 8 484.2 0.0214 286 9 0.401 18.873 4.111 8.491 47.320 16 1 18 481.0 0.0107 221 22 0.404 4.113 4.243 27.566 17 2 12 965.9 0.0173 294 6 0.441 8.483 32.945 3.615 72.930 18 1 63 962.0 0.0119 190 14 0.446 8.485 27.566 4.113 19 1 15 966.6 0.0211 248 7 0.469 6.191 33.718 4.674 82.140 20 1 20 962.0 0.0119 218 14 0.478 8.485 27.566 4.113 21 1 15 980.8 0.0220 176 13 0.536 7.230 16.727 9.393 59.700 22 2 12 965.9 0.0172 312 9 0.543 9.393 32.945 3.615 59.700 23 2 12 966.6 0.0211 279 9 0.556 6.191 33.718 4.674 82.140 24 1 63 1025.4 0.0275 154 14 0.580 4.120 22.924 10.857 25 1 62 967.1 0.0133 177 25 0.594 8.221 27.745 4.240 26 1 62 1067.1 0.0131 203 20 0.598 3.816 17.269 16.192 27 1 62 951.1 0.0157 180 28 0.672 5.407 12.724 13.823 28 1 20 1025.4 0.0272 192 17 0.706 4.120 22.924 10.857 29 1 62 1067.1 0.0194 203 22 0.732 16.192 17.269 3.816 30 1 62 1067.1 0.0129 273 23 0.736 16.192 3.816 17.269 31 1 62 951.1 0.0217 175 28 0.753 5.407 13.823 12.724 32 2 12 939.0 0.0187 627 9 0.783 6.275 5.425 28.223 77.790 33 2 12 980.8 0.0220 336 16 0.816 7.230 16.727 9.393 59.700 34 1 62 951.1 0.0222 215 29 0.856 12.724 5.407 13.823 35 2 12 1049.6 0.0184 510 13 0.879 7.718 8.110 20.732 53.980 36 1 62 847.2 0.0420 334 15 0.950 29.201 2.365 12.266 37 1 62 847.2 0.0434 334 17 1.021 12.266 2.365 29.201 [Pair 1/37] vol=240.9 ų, spg=25, dims= 4.242 13.816 4.110: 2 WP choices. WP #1: spg=25, count=1, dof=11, n_wps=11, wyckoff=[['1b', '1b', '1a', '1a'], ['1b', '1b', '1b', '1a', '1a', '1a', '1a']] WP #2: spg=25, count=2, dof=11, n_wps=11, wyckoff=[['1d', '1c', '1b', '1a'], ['1d', '1c', '1c', '1b', '1b', '1a', '1a']] [Pair 2/37] vol=240.9 ų, spg=25, dims= 4.242 4.110 13.816: 2 WP choices. WP #1: spg=25, count=1, dof=11, n_wps=11, wyckoff=[['1b', '1b', '1a', '1a'], ['1b', '1b', '1b', '1a', '1a', '1a', '1a']] WP #2: spg=25, count=2, dof=11, n_wps=11, wyckoff=[['1d', '1c', '1b', '1a'], ['1d', '1c', '1c', '1b', '1b', '1a', '1a']] ID 1-3: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.616, -4.234, 0.162, 0.077 ID 2-8: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.575, -4.914, 0.048, 0.099 ID 3-12: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.647, -5.068, 0.037, 0.098 ID 4-16: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.579, -5.168, 0.022, 0.082 ID 5-18: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.635, -4.189, 0.120, 0.088 Refinement failed; continuing search without refined metrics. ID 6-21: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.843, -5.035, 0.054, 0.088 [refine-failed] ID 7-24: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.625, -2.931, 0.034, 0.212 ID 8-32: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.716, -5.289, 0.024, 0.075 86.256, 0.226, 9.343, -36.0, 11.3s [best-energy-ok] ID 9-37: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.657, -4.855, 0.071, 0.094 ID 10-39: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.569, -5.246, 0.073, 0.097 ID 11-42: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.547, -5.246, 0.023, 0.098 ID 12-44: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.669, -5.005, 0.054, 0.099 ID 13-50: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.703, -5.270, 0.028, 0.091 87.839, 0.198, 9.689, -36.8, 18.7s ID 14-55: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.547, -4.894, 0.082, 0.086 ID 15-58: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.696, -5.029, 0.072, 0.073 ID 16-66: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.894, -5.559, 0.051, 0.091 4.671, 0.998, 0.027, -0.4, 46.2s [best-energy-ok] ID 17-72: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.719, -5.068, 0.050, 0.083 89.034, 0.176, 9.954, -37.3, 26.4s ID 18-73: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.619, -4.144, 0.167, 0.062 ID 19-96: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.547, -4.920, 0.041, 0.096 ID 20-97: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.490, -5.484, 0.016, 0.099 ID 21-100: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.639, -4.680, 0.068, 0.100 ID 22-102: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.818, -5.083, 0.038, 0.092 67.224, 0.530, 5.675, -27.2, 4.1s ID 23-103: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.798, -4.947, 0.068, 0.079 74.590, 0.421, 6.987, -30.6, 31.6s ID 24-104: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.586, -5.006, 0.084, 0.090 ID 25-107: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.649, -5.151, 0.057, 0.096 ID 26-111: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.666, -4.237, 0.157, 0.086 ID 27-112: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.883, -4.694, 0.082, 0.096 66.914, 0.534, 5.623, -27.1, 22.0s ID 28-113: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.570, -5.046, 0.074, 0.093 ID 29-117: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.774, -5.222, 0.012, 0.083 76.370, 0.393, 7.324, -31.4, 15.6s ID 30-119: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.905, -5.196, 0.030, 0.092 32.129, 0.893, 1.296, -11.8, 3.1s ID 31-120: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.682, -5.617, 0.005, 0.085 ID 32-123: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.750, -4.874, 0.059, 0.066 ID 33-125: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.686, -3.450, 0.067, 0.091 ID 34-131: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.627, -4.573, 0.078, 0.096 ID 35-142: * 11 14 25 Pmm2 5.33 1d 1c 1b 1a 1d 1c 1c 1b 1b 1a 1a , vol=240.9 ų 0.678, -5.394, 0.054, 0.099 Metrics: Wr=4.6713, R2=0.9977, Chi2=0.0274, score=-0.3774, accepted=True, E=-5.5591, dE=0.0582 Early stop: excellent solution found. Final refinement results: Wr=4.6713, R2=0.9977, Chi2=0.0274 Best structure saved to 0510/cifs/Match_Nd4Si7_25.cif Accepted solution: spg=25, Wr=4.6713, R2=0.9977, Chi2=0.0274, score=-0.3774, E=-5.5591, dE=0.0582, Good fit found early: spg=25, R2=0.9977, Chi2=0.0274, dE_global=0.0582. Stopping search after pair 2/37 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 50.6s 2) Structure inference: 11m 58.8s Total: 23m 49.3s Best solution: spg=25, Wr=4.6713, R2=0.9977, Chi2=0.0274, score=-0.3774, E=-5.5591, dE=0.0582, Return best result in spg=25. Best inferred-SG score observed: -0.3774