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BaNi2O8P2_148
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaNi2O8P2
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9985
Chi20.0311
Rwp/Wr3.8016
Statusaccepted
Valid Structures49
Candidates306
Total Time36m 00.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs146
Refined Structures26
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
122 4 62 705.2 0.0059 792 20 0.773 5.286 9.705 13.747 123 1 44 748.1 0.0272 244 18 0.773 5.606 9.704 13.751 124 1 44 748.1 0.0272 248 18 0.779 9.704 5.606 13.751 125 4 62 708.5 0.0030 1328 22 0.798 27.494 2.655 9.705 126 4 62 705.2 0.0059 872 20 0.811 9.705 5.286 13.747 127 4 62 705.2 0.0059 872 20 0.811 13.747 5.286 9.705 128 2 40 748.1 0.0241 384 14 0.820 5.606 13.751 9.704 129 2 40 708.5 0.0199 486 14 0.832 9.705 27.494 2.655 130 2 40 748.1 0.0241 400 15 0.864 5.606 9.704 13.751 131 2 17 316.0 0.0578 400 25 1.016 4.204 23.867 3.149 132 2 17 316.0 0.0593 398 25 1.025 3.149 23.867 4.204 133 2 26 316.0 0.0594 544 23 1.152 4.204 23.867 3.149 134 2 31 316.0 0.0598 566 23 1.178 4.204 23.867 3.149 135 2 26 316.0 0.0610 558 23 1.179 3.149 23.867 4.204 136 2 31 316.0 0.0598 582 23 1.194 3.149 23.867 4.204 137 4 62 747.2 0.0184 708 21 1.212 4.854 15.857 9.707 138 4 62 747.2 0.0185 708 24 1.294 9.707 15.857 4.854 139 4 62 708.5 0.0199 1188 14 1.301 27.494 9.705 2.655 140 4 62 748.1 0.0272 712 18 1.320 5.606 13.751 9.704 141 4 62 708.5 0.0199 1328 14 1.376 9.705 2.655 27.494 142 4 62 748.1 0.0272 792 18 1.392 5.606 9.704 13.751 143 4 62 748.1 0.0272 872 18 1.461 13.751 5.606 9.704 144 4 62 748.1 0.0272 872 18 1.461 9.704 5.606 13.751 145 4 62 747.2 0.0184 928 25 1.508 9.707 4.854 15.857 146 2 64 1236.6 0.0489 726 12 1.792 4.642 27.404 9.721 [Pair 1/146] vol=485.2 ų, spg=166, dims= 4.854 23.777: 1 WP choices. WP #1: spg=166, count=2, dof=5, n_wps=5, wyckoff=[['3a'], ['6c'], ['18h', '6c'], ['6c']] ID 1-4: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.670, -4.444, 0.129, 0.050 ID 2-5: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.843, -5.533, 0.184, 0.073 50.917, 0.726, 5.574, -20.4, 24.0s [best-energy-ok] ID 3-13: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.785, -5.241, 0.125, 0.096 61.732, 0.597, 8.193, -25.4, 1.5s ID 4-15: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.759, -4.187, 0.004, 0.079 ID 5-20: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.666, -3.618, 0.093, 0.080 ID 6-23: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.673, -4.443, 0.126, 0.137 ID 7-26: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.708, -5.808, 0.067, 0.086 77.300, 0.369, 12.846, -32.9, 12.2s ID 8-32: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.728, -4.999, 0.198, 0.186 ID 9-40: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.949, -4.090, 0.113, 0.379 33.371, 0.882, 2.394, -12.5, 3.2s ID 10-51: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.700, -5.038, 0.173, 0.088 ID 11-59: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.750, -5.578, 0.056, 0.071 74.639, 0.411, 11.977, -31.6, 13.6s ID 12-66: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.703, -4.123, 0.002, 0.351 ID 13-76: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.785, -5.625, 0.137, 0.095 62.487, 0.587, 8.394, -25.8, 13.0s ID 14-80: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.749, -6.245, 0.089, 0.088 68.205, 0.508, 10.001, -28.5, 12.3s ID 15-93: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.756, -5.365, 0.245, 0.203 ID 16-96: * 39 7 166 R-3m 4.57 3a 6c 18h 6c 6c , vol=485.2 ų 0.750, -5.457, 0.113, 0.094 Metrics: Wr=50.9171, R2=0.7261, Chi2=5.5736, score=-20.3925, accepted=False, E=-5.5330, dE=0.7121 Final refinement results: Wr=50.9171, R2=0.7261, Chi2=5.5736 Best structure saved to 0510/cifs/Match_BaNi2O8P2_166.cif [Pair 2/146] vol=485.2 ų, spg=148, dims= 4.854 23.777: 1 WP choices. WP #1: spg=148, count=5, dof=6, n_wps=5, wyckoff=[['3a'], ['6c'], ['18f', '6c'], ['6c']] ID 17-3: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.818, -4.150, 0.039, 0.099 61.934, 0.595, 8.246, -25.5, 1.9s ID 18-4: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.850, -5.787, 0.099, 0.082 50.559, 0.730, 5.495, -20.2, 6.0s ID 19-6: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.918, -3.313, 0.077, 0.132 12.126, 0.984, 0.316, -3.4, 34.2s ID 20-13: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.667, -4.874, 0.084, 0.071 ID 21-19: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.974, -6.637, 0.004, 0.154 3.802, 0.998, 0.031, -0.0, 3.3s [best-energy-ok] ID 22-20: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.774, -5.843, 0.022, 0.094 ID 23-21: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.752, -4.911, 0.110, 0.089 ID 24-22: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.838, -4.816, 0.160, 0.096 53.905, 0.693, 6.247, -21.8, 54.5s ID 25-25: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.763, -6.293, 0.088, 0.056 66.814, 0.528, 9.597, -27.9, 16.8s ID 26-26: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.821, -6.047, 0.062, 0.033 65.543, 0.546, 9.235, -27.2, 7.3s ID 27-31: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.772, -6.472, 0.043, 0.099 69.461, 0.490, 10.373, -29.1, 13.9s ID 28-35: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.540, -4.669, 0.205, 0.311 ID 29-38: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.755, -4.644, 0.249, 0.089 ID 30-41: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.940, -5.932, 0.025, 0.099 7.171, 0.995, 0.111, -1.4, 3.4s ID 31-42: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.746, -6.313, 0.116, 0.072 71.044, 0.467, 10.851, -29.9, 16.1s ID 32-44: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.727, -4.308, 0.099, 0.099 ID 33-47: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.905, -5.601, 0.082, 0.080 10.086, 0.989, 0.219, -2.6, 3.1s ID 34-48: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.792, -2.767, 0.104, 0.096 62.365, 0.589, 8.361, -25.7, 5.5s ID 35-49: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.750, -5.457, 0.112, 0.085 ID 36-57: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.702, -5.215, 0.131, 0.047 ID 37-58: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.743, -4.417, 0.077, 0.087 ID 38-63: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.756, -5.577, 0.057, 0.095 ID 39-65: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.936, -5.408, 0.192, 0.093 9.547, 0.990, 0.196, -2.4, 3.2s ID 40-72: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.777, -5.217, 0.204, 0.085 ID 41-73: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.737, -4.399, 0.054, 0.077 ID 42-74: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.944, -6.171, 0.043, 0.035 12.101, 0.985, 0.315, -3.4, 3.1s ID 43-81: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.769, -6.293, 0.092, 0.067 66.325, 0.535, 9.457, -27.6, 18.3s ID 44-83: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.778, -5.400, 0.217, 0.086 ID 45-84: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.849, -5.789, 0.098, 0.091 50.302, 0.733, 5.440, -20.1, 2.4s ID 46-95: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.759, -5.495, 0.158, 0.099 ID 47-96: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.819, -4.506, 0.022, 0.094 60.958, 0.607, 7.989, -25.1, 1.4s ID 48-99: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.974, -6.638, 0.002, 0.063 3.802, 0.998, 0.031, -0.0, 3.3s ID 49-100: * 39 8 148 R-3 4.57 3a 6c 18f 6c 6c , vol=485.2 ų 0.850, -5.786, 0.097, 0.161 50.508, 0.730, 5.484, -20.2, 3.1s Metrics: Wr=3.8016, R2=0.9985, Chi2=0.0311, score=-0.0291, accepted=True, E=-6.6372, dE=0.0012 Early stop: excellent solution found. Final refinement results: Wr=3.8016, R2=0.9985, Chi2=0.0311 Best structure saved to 0510/cifs/Match_BaNi2O8P2_148.cif Accepted solution: spg=148, Wr=3.8016, R2=0.9985, Chi2=0.0311, score=-0.0291, E=-6.6372, dE=0.0012, Good fit found early: spg=148, R2=0.9985, Chi2=0.0311, dE_global=0.0012. Stopping search after pair 2/146 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 05.9s 2) Structure inference: 25m 54.6s Total: 36m 00.6s Best solution: spg=148, Wr=3.8016, R2=0.9985, Chi2=0.0311, score=-0.0291, E=-6.6372, dE=0.0012, Return best result in spg=148. Best inferred-SG score observed: -0.0291