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N3WY_40
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaN3WY
Crystal Systemorthorhombic
Input SG40
Solved SG33
R20.997
Chi20.0754
Rwp/Wr5.3666
Statusaccepted
Valid Structures295
Candidates615
Total Time2h 13m 44.5s
Search Details
Phase 1 SGs52
Phase 2 Pairs207
Refined Structures107
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
Best structure saved to 0510/cifs/Match_N3WY_19.cif [Pair 13/207] vol=303.2 ų, spg=33, dims= 14.712 5.474 3.764: 1 WP choices. WP #1: spg=33, count=25, dof=15, n_wps=5, wyckoff=[['4a', '4a', '4a'], ['4a'], ['4a']] Refinement failed; continuing search without refined metrics. ID 216-1: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.714, -9.697, 0.047, 0.074 [refine-failed] ID 217-3: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.792, -9.150, 0.010, 0.061 75.732, 0.396, 15.014, -32.7, 8.1s ID 218-4: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.567, -9.279, 0.023, 0.095 ID 219-5: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.892, -9.312, 0.039, 0.145 71.723, 0.458, 13.466, -30.7, 2.6s ID 220-6: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.725, -9.302, 0.015, 0.078 ID 221-9: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.812, -9.638, 0.000, 0.076 82.372, 0.285, 17.762, -36.1, 5.0s ID 222-10: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.878, -9.877, 0.009, 0.096 69.605, 0.489, 12.682, -29.6, 2.7s [best-energy-ok] ID 223-11: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.559, -8.536, 0.051, 0.095 ID 224-12: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.924, -9.259, 0.045, 0.082 56.755, 0.661, 8.432, -23.4, 13.5s ID 225-13: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.681, -9.176, 0.029, 0.096 ID 226-14: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.685, -9.441, 0.090, 0.076 ID 227-15: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.584, -9.168, 0.064, 0.059 ID 228-16: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.746, -9.172, 0.037, 0.072 ID 229-17: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.645, -9.115, 0.098, 0.087 ID 230-18: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.934, -9.281, 0.029, 0.071 5.670, 0.997, 0.084, -0.8, 39.6s ID 231-19: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.706, -9.275, 0.024, 0.087 ID 232-20: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.930, -9.889, 0.005, 0.077 51.736, 0.718, 7.007, -21.0, 2.0s [best-energy-ok] ID 233-25: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.625, -9.250, 0.062, 0.080 ID 234-26: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.887, -9.231, 0.004, 0.067 74.979, 0.408, 14.716, -32.3, 1.9s ID 235-27: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.583, -9.209, 0.055, 0.090 ID 236-28: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.546, -9.299, 0.035, 0.065 ID 237-29: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.781, -9.646, 0.088, 0.071 76.844, 0.378, 15.458, -33.3, 1.8s ID 238-30: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.771, -9.310, 0.016, 0.070 ID 239-32: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.756, -9.280, 0.055, 0.057 ID 240-33: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.950, -9.336, 0.033, 0.071 13.836, 0.980, 0.501, -4.2, 4.2s ID 241-34: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.513, -9.281, 0.014, 0.058 ID 242-35: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.752, -9.265, 0.050, 0.096 ID 243-36: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.820, -8.934, 0.007, 0.083 64.977, 0.555, 11.052, -27.4, 27.9s ID 244-37: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.692, -9.197, 0.046, 0.052 ID 245-38: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.691, -8.687, 0.030, 0.047 ID 246-39: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.660, -9.155, 0.064, 0.082 ID 247-41: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.779, -9.529, 0.072, 0.067 81.117, 0.307, 17.225, -35.4, 49.9s ID 248-42: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.822, -9.213, 0.006, 0.095 79.767, 0.329, 16.656, -34.7, 1.5s ID 249-43: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.695, -9.243, 0.001, 0.078 ID 250-44: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.862, -8.976, 0.033, 0.093 75.476, 0.400, 14.912, -32.6, 1.9s ID 251-46: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.851, -9.178, 0.015, 0.045 64.967, 0.555, 11.049, -27.4, 12.2s ID 252-48: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.712, -9.240, 0.011, 0.073 ID 253-50: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.925, -9.234, 0.024, 0.087 63.125, 0.580, 10.431, -26.5, 2.1s ID 254-51: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.760, -9.278, 0.021, 0.060 ID 255-53: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.579, -9.193, 0.041, 0.069 ID 256-54: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.820, -9.304, 0.008, 0.079 72.734, 0.442, 13.849, -31.2, 1.8s ID 257-55: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.903, -9.133, 0.000, 0.089 60.792, 0.611, 9.674, -25.3, 3.0s ID 258-56: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.735, -9.717, 0.010, 0.056 90.472, 0.137, 21.427, -40.3, 4.7s ID 259-57: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.752, -9.648, 0.050, 0.064 84.208, 0.253, 18.562, -37.0, 2.2s ID 260-58: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.767, -9.196, 0.021, 0.072 ID 261-60: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.947, -9.892, 0.004, 0.096 5.367, 0.997, 0.075, -0.7, 7.1s [best-energy-ok] ID 262-62: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.769, -9.154, 0.015, 0.059 ID 263-63: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.693, -9.461, 0.000, 0.081 ID 264-64: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.744, -9.277, 0.066, 0.085 ID 265-66: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.730, -9.149, 0.083, 0.062 ID 266-67: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.682, -9.767, 0.023, 0.184 ID 267-68: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.529, -9.193, 0.073, 0.087 ID 268-69: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.903, -9.883, 0.007, 0.082 61.595, 0.600, 9.932, -25.7, 3.2s ID 269-70: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.851, -9.232, 0.013, 0.059 82.443, 0.284, 17.792, -36.1, 2.5s ID 270-71: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.946, -9.134, 0.012, 0.065 5.909, 0.996, 0.091, -0.9, 5.1s ID 271-73: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.803, -9.120, 0.005, 0.077 63.329, 0.577, 10.499, -26.6, 3.0s ID 272-74: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.775, -9.212, 0.029, 0.060 ID 273-75: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.495, -8.624, 0.059, 0.090 ID 274-76: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.806, -9.636, 0.020, 0.065 65.453, 0.549, 11.215, -27.6, 2.2s ID 275-77: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.575, -9.167, 0.064, 0.087 ID 276-78: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.586, -9.209, 0.052, 0.077 ID 277-81: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.923, -9.172, 0.035, 0.078 53.100, 0.703, 7.381, -21.7, 38.3s ID 278-86: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.717, -9.574, 0.058, 0.082 89.008, 0.165, 20.739, -39.5, 6.1s ID 279-87: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.879, -9.878, 0.004, 0.408 69.349, 0.493, 12.590, -29.5, 2.4s ID 280-88: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.555, -9.225, 0.059, 0.086 ID 281-90: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.805, -9.224, 0.065, 0.043 80.861, 0.311, 17.116, -35.3, 4.3s ID 282-91: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.895, -9.134, 0.002, 0.079 63.457, 0.576, 10.541, -26.6, 10.8s ID 283-93: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.793, -9.212, 0.032, 0.058 86.446, 0.212, 19.562, -38.2, 20.3s ID 284-94: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.664, -9.057, 0.050, 0.073 ID 285-95: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.921, -9.264, 0.006, 0.082 50.969, 0.726, 6.800, -20.7, 2.7s ID 286-96: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.712, -9.226, 0.054, 0.072 ID 287-98: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.884, -9.879, 0.009, 0.089 67.895, 0.514, 12.067, -28.8, 2.1s ID 288-100: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.788, -9.202, 0.009, 0.079 89.598, 0.154, 21.014, -39.8, 2.0s ID 289-101: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.703, -9.713, 0.014, 0.095 91.302, 0.121, 21.821, -40.7, 3.4s ID 290-102: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.755, -9.132, 0.035, 0.071 ID 291-103: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.772, -8.718, 0.054, 0.052 ID 292-104: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.847, -9.163, 0.042, 0.060 70.386, 0.478, 12.969, -30.0, 18.3s ID 293-105: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.745, -9.060, 0.034, 0.081 ID 294-107: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.716, -9.214, 0.033, 0.092 ID 295-109: * 20 18 33 Pna21 6.90 4a 4a 4a 4a 4a , vol=303.2 ų 0.705, -9.152, 0.002, 0.155 Metrics: Wr=5.3666, R2=0.9970, Chi2=0.0754, score=-0.6663, accepted=True, E=-9.8923, dE=0.0104 Early stop: excellent solution found. Final refinement results: Wr=5.3666, R2=0.9970, Chi2=0.0754 Best structure saved to 0510/cifs/Match_N3WY_33.cif Accepted solution: spg=33, Wr=5.3666, R2=0.9970, Chi2=0.0754, score=-0.6663, E=-9.8923, dE=0.0104, Good fit found early: spg=33, R2=0.9970, Chi2=0.0754, dE_global=0.0104. Stopping search after pair 13/207 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 51.1s 2) Structure inference: 2h 7m 53.4s Total: 2h 13m 44.5s Best solution: spg=33, Wr=5.3666, R2=0.9970, Chi2=0.0754, score=-0.6663, E=-9.8923, dE=0.0104, Return best result in spg=33. Best inferred-SG score observed: -0.6663