Back to search page
CuEu2_62
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaCuEu2
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.9987
Chi20.0247
Rwp/Wr3.5227
Statusaccepted
Valid Structures325
Candidates349
Total Time2h 13m 50.8s
Search Details
Phase 1 SGs99
Phase 2 Pairs193
Refined Structures125
Refine Failures25
Reached maximum structure limit and Stop further generation.
Log Preview
ID 248-30: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.760, -7.456, 0.030, 0.096 ID 249-31: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.469, -6.051, 0.003, 0.112 ID 250-32: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.616, -5.647, 0.008, 0.433 ID 251-33: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.572, -6.063, 0.029, 0.070 ID 252-34: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.488, -5.560, 0.010, 0.335 ID 253-35: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.481, -6.552, 0.056, 0.064 ID 254-36: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.727, -5.655, 0.026, 0.136 ID 255-37: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.748, -7.510, 0.038, 0.082 ID 256-44: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.741, -7.511, 0.037, 0.085 ID 257-46: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.763, -7.146, 0.035, 0.061 ID 258-47: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.279, -2.812, 0.110, 0.392 ID 259-51: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.741, -5.490, 0.016, 0.259 ID 260-55: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.748, -7.458, 0.030, 0.081 ID 261-56: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.533, -6.514, 0.070, 0.100 ID 262-62: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.765, -7.145, 0.035, 0.075 ID 263-63: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.492, -4.989, 0.025, 0.290 ID 264-64: * 12 12 28 Pma2 6.54 2c 2b 2c 2c 2b 2a , vol=373.4 ų 0.589, -4.829, 0.032, 0.213 [Pair 11/193] vol=373.4 ų, spg=25, dims= 14.581 4.202 6.095: 1 WP choices. WP #1: spg=25, count=1, dof=12, n_wps=9, wyckoff=[['2g', '1b', '1a'], ['2h', '2h', '1d', '1d', '1c', '1c']] [Pair 12/193] vol=373.4 ų, spg=33, dims= 6.095 14.581 4.202: 1 WP choices. WP #1: spg=33, count=8, dof=9, n_wps=3, wyckoff=[['4a'], ['4a', '4a']] ID 265-1: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.824, -8.175, 0.005, 0.082 65.270, 0.550, 8.487, -27.0, 5.9s [best-energy-ok] ID 266-2: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.913, -8.138, 0.015, 0.085 54.670, 0.684, 5.954, -22.0, 9.7s [best-energy-ok] ID 267-3: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.990, -8.303, 0.005, 0.064 3.526, 0.999, 0.025, 0.1, 4.1s [best-energy-ok] ID 268-4: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.772, -8.177, 0.006, 0.079 76.881, 0.376, 11.776, -32.5, 5.2s ID 269-5: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.764, -7.854, 0.005, 0.081 80.089, 0.322, 12.779, -34.1, 2.7s ID 270-6: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.679, -8.050, 0.017, 0.084 ID 271-7: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.843, -8.165, 0.006, 0.069 67.894, 0.513, 9.183, -28.2, 3.6s ID 272-8: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.760, -8.184, 0.001, 0.061 84.571, 0.244, 14.249, -36.3, 19.8s ID 273-10: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.826, -8.176, 0.005, 0.081 65.973, 0.540, 8.671, -27.3, 6.3s Refinement failed; continuing search without refined metrics. ID 274-11: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.803, -8.145, 0.015, 0.070 [refine-failed] ID 275-13: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.912, -8.139, 0.015, 0.074 54.904, 0.682, 6.006, -22.1, 18.0s ID 276-14: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.765, -7.959, 0.022, 0.083 76.488, 0.382, 11.656, -32.4, 14.2s ID 277-15: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.756, -8.182, 0.000, 0.069 86.190, 0.215, 14.800, -37.1, 14.8s ID 278-16: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.759, -8.174, 0.005, 0.068 78.590, 0.348, 12.305, -33.4, 7.0s ID 279-17: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.800, -8.178, 0.005, 0.068 69.957, 0.483, 9.750, -29.2, 5.6s ID 280-19: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.745, -8.183, 0.000, 0.074 84.834, 0.240, 14.338, -36.4, 3.1s ID 281-20: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.758, -8.175, 0.006, 0.093 77.518, 0.365, 11.972, -32.9, 7.2s ID 282-21: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.991, -8.304, 0.004, 0.066 3.538, 0.999, 0.025, 0.1, 4.8s ID 283-22: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.860, -8.145, 0.016, 0.087 64.030, 0.567, 8.168, -26.4, 43.4s ID 284-24: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.992, -8.304, 0.005, 0.073 3.537, 0.999, 0.025, 0.1, 4.8s ID 285-25: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.662, -8.051, 0.017, 0.067 ID 286-26: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.309, -6.860, 0.091, 0.094 ID 287-27: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.624, -6.986, 0.010, 0.061 ID 288-28: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.764, -8.173, 0.005, 0.064 77.219, 0.370, 11.879, -32.7, 6.9s ID 289-29: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.914, -8.119, 0.015, 0.091 56.228, 0.666, 6.299, -22.8, 8.5s ID 290-30: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.992, -8.303, 0.005, 0.072 3.524, 0.999, 0.025, 0.1, 4.8s [best-energy-ok] ID 291-31: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.754, -8.172, 0.006, 0.089 79.321, 0.335, 12.535, -33.7, 6.5s ID 292-32: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.988, -8.302, 0.004, 0.084 3.523, 0.999, 0.025, 0.1, 4.6s [best-energy-ok] ID 293-33: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.991, -8.303, 0.004, 0.057 3.523, 0.999, 0.025, 0.1, 5.2s ID 294-34: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.173, -3.267, 0.116, 0.073 ID 295-35: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.910, -8.137, 0.014, 0.091 55.548, 0.674, 6.147, -22.4, 9.5s ID 296-36: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.380, -6.272, 0.046, 0.094 ID 297-37: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.527, -7.909, 0.007, 0.063 ID 298-38: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.451, -6.444, 0.065, 0.066 ID 299-39: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.446, -6.444, 0.059, 0.096 ID 300-40: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.763, -8.175, 0.005, 0.074 76.935, 0.375, 11.792, -32.6, 6.3s ID 301-41: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.670, -8.051, 0.018, 0.090 ID 302-43: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.990, -8.303, 0.005, 0.060 3.525, 0.999, 0.025, 0.1, 4.4s ID 303-45: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.779, -8.181, 0.000, 0.094 83.830, 0.258, 14.001, -35.9, 16.0s ID 304-48: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.672, -3.117, 0.028, 0.342 ID 305-49: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.909, -8.142, 0.016, 0.082 55.140, 0.679, 6.057, -22.2, 15.6s ID 306-50: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.767, -8.177, 0.005, 0.076 76.050, 0.389, 11.523, -32.1, 6.8s ID 307-51: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.989, -8.303, 0.005, 0.091 3.523, 0.999, 0.025, 0.1, 5.0s ID 308-52: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.989, -8.302, 0.004, 0.079 3.523, 0.999, 0.025, 0.1, 5.0s ID 309-54: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.923, -8.134, 0.015, 0.084 52.809, 0.705, 5.556, -21.2, 5.0s ID 310-55: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.769, -7.951, 0.017, 0.091 75.785, 0.393, 11.442, -32.0, 6.1s ID 311-56: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.537, -3.809, 0.064, 0.166 ID 312-58: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.600, -3.795, 0.067, 0.375 ID 313-59: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.992, -8.304, 0.005, 0.058 3.523, 0.999, 0.025, 0.1, 4.7s ID 314-60: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.989, -8.303, 0.005, 0.090 3.528, 0.999, 0.025, 0.1, 4.9s ID 315-62: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.583, -5.629, 0.047, 0.080 ID 316-63: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.802, -8.178, 0.005, 0.080 69.822, 0.485, 9.713, -29.1, 6.5s ID 317-64: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.988, -8.303, 0.005, 0.062 60.220, 0.617, 7.225, -24.6, 4.4s ID 318-65: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.725, -8.026, 0.003, 0.069 75.900, 0.391, 11.477, -32.1, 9.1s ID 319-66: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.668, -8.050, 0.016, 0.085 ID 320-67: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.923, -8.132, 0.015, 0.072 53.883, 0.693, 5.784, -21.7, 4.6s ID 321-68: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.991, -8.303, 0.005, 0.080 3.529, 0.999, 0.025, 0.1, 4.1s ID 322-69: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.985, -8.301, 0.005, 0.097 25.064, 0.934, 1.252, -8.9, 3.4s ID 323-70: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.765, -8.182, 0.000, 0.085 84.363, 0.248, 14.179, -36.2, 15.6s ID 324-71: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.618, -3.341, 0.060, 0.427 ID 325-72: * 12 12 33 Pna21 6.54 4a 4a 4a , vol=373.4 ų 0.468, -6.442, 0.069, 0.083 Metrics: Wr=3.5227, R2=0.9987, Chi2=0.0247, score=0.0840, accepted=True, E=-8.3019, dE=0.0023 Early stop: excellent solution found. Final refinement results: Wr=3.5227, R2=0.9987, Chi2=0.0247 Best structure saved to 0510/cifs/Match_CuEu2_33.cif Accepted solution: spg=33, Wr=3.5227, R2=0.9987, Chi2=0.0247, score=0.0840, E=-8.3019, dE=0.0023, Good fit found early: spg=33, R2=0.9987, Chi2=0.0247, dE_global=0.0023. Stopping search after pair 12/193 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 22.5s 2) Structure inference: 2h 5m 28.3s Total: 2h 13m 50.8s Best solution: spg=33, Wr=3.5227, R2=0.9987, Chi2=0.0247, score=0.0840, E=-8.3019, dE=0.0023, Return best result in spg=33. Best inferred-SG score observed: 0.0840