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CaPPt_26
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCaPPt
Crystal Systemorthorhombic
Input SG26
Solved SG26
R20.9987
Chi20.0235
Rwp/Wr3.4678
Statusaccepted
Valid Structures250
Candidates163
Total Time1h 33m 06.2s
Search Details
Phase 1 SGs60
Phase 2 Pairs43
Refined Structures98
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
ID 175-10: * 12 9 51 Pmma 7.31 2f 2e 4j 4i , vol=241.7 ų 0.764, -4.869, 0.081, 0.261 ID 176-11: * 12 9 51 Pmma 7.31 2f 2e 4j 4i , vol=241.7 ų 0.751, -5.425, 0.007, 0.084 81.677, 0.297, 13.062, -34.8, 1.8s ID 177-12: * 12 9 51 Pmma 7.31 2f 2e 4j 4i , vol=241.7 ų 0.754, -5.108, 0.016, 0.064 78.157, 0.356, 11.960, -33.1, 55.1s ID 178-13: * 12 9 51 Pmma 7.31 2f 2e 4j 4i , vol=241.7 ų 0.752, -5.424, 0.007, 0.098 81.500, 0.300, 13.005, -34.8, 6.8s Refinement failed; continuing search without refined metrics. ID 179-23: * 12 9 51 Pmma 7.31 2f 2e 4j 4i , vol=241.7 ų 0.753, -5.107, 0.016, 0.042 [refine-failed] Refinement failed; continuing search without refined metrics. ID 180-24: * 12 9 51 Pmma 7.31 2f 2e 4j 4i , vol=241.7 ų 0.752, -5.107, 0.016, 0.078 [refine-failed] ID 181-26: * 12 9 51 Pmma 7.31 2f 2e 4j 4i , vol=241.7 ų 0.750, -5.425, 0.005, 0.064 81.805, 0.295, 13.102, -34.9, 7.3s ID 182-28: * 12 9 51 Pmma 7.31 2f 2e 4j 4i , vol=241.7 ų 0.753, -5.425, 0.004, 0.059 81.514, 0.300, 13.009, -34.8, 1.8s Refinement failed; continuing search without refined metrics. ID 183-35: * 12 9 51 Pmma 7.31 2f 2e 4j 4i , vol=241.7 ų 0.756, -5.107, 0.016, 0.081 [refine-failed] ID 184-39: * 12 9 51 Pmma 7.31 2f 2e 4j 4i , vol=241.7 ų 0.751, -5.425, 0.006, 0.050 81.543, 0.299, 13.019, -34.8, 10.3s ID 185-41: * 12 9 51 Pmma 7.31 2f 2e 4j 4i , vol=241.7 ų 0.752, -5.106, 0.016, 0.094 74.820, 0.410, 10.961, -31.5, 56.7s WP #2: spg=51, count=1, dof=6, n_wps=4, wyckoff=[['4j'], ['2f', '2e'], ['4i']] ID 186-2: * 12 9 51 Pmma 7.31 4j 2f 2e 4i , vol=241.7 ų 0.682, -4.548, 0.134, 0.066 ID 187-10: * 12 9 51 Pmma 7.31 4j 2f 2e 4i , vol=241.7 ų 0.638, -4.462, 0.233, 0.087 ID 188-12: * 12 9 51 Pmma 7.31 4j 2f 2e 4i , vol=241.7 ų 0.663, -4.844, 0.043, 0.094 ID 189-13: * 12 9 51 Pmma 7.31 4j 2f 2e 4i , vol=241.7 ų 0.661, -4.844, 0.042, 0.087 ID 190-23: * 12 9 51 Pmma 7.31 4j 2f 2e 4i , vol=241.7 ų 0.659, -4.844, 0.047, 0.094 ID 191-24: * 12 9 51 Pmma 7.31 4j 2f 2e 4i , vol=241.7 ų 0.707, -4.285, 0.152, 0.075 ID 192-28: * 12 9 51 Pmma 7.31 4j 2f 2e 4i , vol=241.7 ų 0.635, -4.902, 0.032, 0.068 ID 193-35: * 12 9 51 Pmma 7.31 4j 2f 2e 4i , vol=241.7 ų 0.687, -4.448, 0.144, 0.088 ID 194-39: * 12 9 51 Pmma 7.31 4j 2f 2e 4i , vol=241.7 ų 0.659, -4.844, 0.046, 0.084 ID 195-43: * 12 9 51 Pmma 7.31 4j 2f 2e 4i , vol=241.7 ų 0.661, -4.843, 0.040, 0.088 WP #3: spg=51, count=1, dof=6, n_wps=4, wyckoff=[['4j'], ['4i'], ['2f', '2e']] ID 196-1: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.276, -3.784, 0.258, 0.035 ID 197-2: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.474, -5.054, 0.020, 0.230 ID 198-3: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.502, -4.973, 0.055, 0.083 ID 199-5: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.473, -5.056, 0.020, 0.095 ID 200-6: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.519, -4.681, 0.112, 0.078 ID 201-9: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.491, -4.973, 0.058, 0.064 ID 202-10: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.472, -5.056, 0.018, 0.086 ID 203-11: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.643, -4.715, 0.009, 0.099 ID 204-12: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.483, -4.973, 0.053, 0.099 ID 205-13: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.484, -4.973, 0.059, 0.099 ID 206-14: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.467, -5.057, 0.018, 0.039 ID 207-15: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.465, -4.672, 0.139, 0.073 ID 208-17: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.468, -5.056, 0.018, 0.094 ID 209-18: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.523, -4.681, 0.113, 0.033 ID 210-19: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.466, -4.672, 0.140, 0.079 ID 211-20: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.469, -5.057, 0.019, 0.062 ID 212-22: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.485, -4.973, 0.056, 0.197 ID 213-23: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.522, -4.681, 0.114, 0.060 ID 214-24: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.478, -4.973, 0.055, 0.153 ID 215-26: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.496, -4.973, 0.054, 0.087 ID 216-27: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.485, -4.973, 0.055, 0.081 ID 217-30: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.467, -5.057, 0.018, 0.039 ID 218-32: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.528, -4.681, 0.112, 0.085 ID 219-35: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.466, -4.672, 0.138, 0.092 ID 220-36: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.513, -4.681, 0.112, 0.093 ID 221-37: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.467, -4.672, 0.140, 0.077 ID 222-38: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.490, -4.973, 0.055, 0.077 ID 223-41: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.472, -5.057, 0.019, 0.066 ID 224-42: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.533, -4.678, 0.113, 0.452 ID 225-43: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.483, -4.973, 0.054, 0.093 ID 226-44: * 12 9 51 Pmma 7.31 4j 4i 2f 2e , vol=241.7 ų 0.467, -5.056, 0.018, 0.095 WP #4: spg=51, count=1, dof=6, n_wps=3, wyckoff=[['4j'], ['4j'], ['4j']] ID 227-36: * 12 9 51 Pmma 7.31 4j 4j 4j , vol=241.7 ų 0.743, 0.691, 0.080, 0.318 [Pair 6/43] vol=241.7 ų, spg=26, dims= 4.389 8.382 6.571: 7 WP choices. WP #1: spg=26, count=1, dof=12, n_wps=6, wyckoff=[['2a', '2a'], ['2b', '2b'], ['2b', '2b']] ID 228-4: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.850, -5.341, 0.028, 0.083 64.088, 0.567, 8.042, -26.4, 38.1s ID 229-6: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.866, -5.298, 0.030, 0.094 67.831, 0.515, 9.008, -28.2, 1.4s ID 230-9: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.751, -5.293, 0.013, 0.090 72.933, 0.439, 10.415, -30.6, 23.0s ID 231-11: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.795, -5.321, 0.025, 0.090 64.284, 0.565, 8.091, -26.5, 43.3s ID 232-13: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.990, -5.623, 0.005, 0.088 3.468, 0.999, 0.024, 0.1, 6.0s [best-energy-ok] ID 233-14: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.858, -5.298, 0.030, 0.078 68.487, 0.506, 9.184, -28.5, 1.7s ID 234-19: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.922, -5.582, 0.012, 0.068 27.952, 0.918, 1.530, -10.1, 4.9s ID 235-26: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.807, -5.384, 0.012, 0.068 76.303, 0.386, 11.399, -32.2, 32.3s ID 236-27: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.990, -5.623, 0.005, 0.087 4.281, 0.998, 0.036, -0.2, 4.0s ID 237-31: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.765, -5.313, 0.048, 0.067 77.227, 0.372, 11.677, -32.7, 2.2s ID 238-32: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.953, -5.582, 0.016, 0.098 5.499, 0.997, 0.059, -0.7, 4.5s ID 239-46: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.846, -5.340, 0.027, 0.062 61.637, 0.600, 7.438, -25.2, 50.5s ID 240-52: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.893, -5.478, 0.022, 0.094 53.760, 0.695, 5.659, -21.6, 5.3s ID 241-55: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.920, -5.583, 0.013, 0.063 26.261, 0.927, 1.350, -9.4, 5.7s ID 242-58: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.601, -5.469, 0.005, 0.081 ID 243-59: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.745, -5.291, 0.014, 0.084 72.660, 0.444, 10.337, -30.5, 23.3s ID 244-62: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.808, -5.385, 0.012, 0.076 76.547, 0.383, 11.472, -32.3, 22.1s ID 245-63: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.800, -5.323, 0.025, 0.065 63.468, 0.576, 7.887, -26.1, 40.6s ID 246-73: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.811, -5.384, 0.011, 0.089 76.088, 0.390, 11.335, -32.1, 18.4s ID 247-74: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.847, -5.340, 0.027, 0.077 64.280, 0.565, 8.090, -26.5, 35.0s ID 248-78: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.850, -5.340, 0.027, 0.062 62.932, 0.583, 7.754, -25.8, 49.3s ID 249-80: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.769, -5.421, 0.000, 0.090 73.381, 0.433, 10.543, -30.8, 2.2s ID 250-81: * 12 15 26 Pmc21 7.31 2a 2a 2b 2b 2b 2b , vol=241.7 ų 0.990, -5.623, 0.006, 0.064 4.284, 0.998, 0.036, -0.2, 4.2s Metrics: Wr=3.4678, R2=0.9987, Chi2=0.0235, score=0.1063, accepted=True, E=-5.6228, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.4678, R2=0.9987, Chi2=0.0235 Best structure saved to 0510/cifs/Match_CaPPt_26.cif Accepted solution: spg=26, Wr=3.4678, R2=0.9987, Chi2=0.0235, score=0.1063, E=-5.6228, dE=0.0001, Good fit found early: spg=26, R2=0.9987, Chi2=0.0235, dE_global=0.0001. Stopping search after pair 6/43 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 06.8s 2) Structure inference: 1h 25m 59.4s Total: 1h 33m 06.2s Best solution: spg=26, Wr=3.4678, R2=0.9987, Chi2=0.0235, score=0.1063, E=-5.6228, dE=0.0001, Return best result in spg=26. Best inferred-SG score observed: 0.1063