Back to search page
CuNa2O2_36
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
FormulaCuNa2O2
Crystal Systemorthorhombic
Input SG36
Solved SG33
R20.9978
Chi20.0475
Rwp/Wr4.3237
Statusaccepted
Valid Structures363
Candidates305
Total Time2h 57m 21.4s
Search Details
Phase 1 SGs110
Phase 2 Pairs106
Refined Structures209
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 286-99: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.795, -4.149, 0.045, 0.098 80.894, 0.229, 16.641, -35.3, 9.6s Metrics: Wr=53.5716, R2=0.6619, Chi2=7.2985, score=-21.8955, accepted=False, E=-4.3032, dE=0.0605 Final refinement results: Wr=53.5716, R2=0.6619, Chi2=7.2985 Best structure saved to 0510/cifs/Match_CuNa2O2_33.cif [Pair 9/106] vol=252.0 ų, spg=33, dims= 10.365 2.950 8.243: 1 WP choices. WP #1: spg=33, count=4, dof=15, n_wps=5, wyckoff=[['4a'], ['4a', '4a'], ['4a', '4a']] ID 287-2: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.878, -4.118, 0.058, 0.071 21.977, 0.943, 1.228, -7.6, 3.4s ID 288-3: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.943, -4.214, 0.025, 0.036 14.774, 0.974, 0.555, -4.6, 2.8s ID 289-4: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.912, -4.218, 0.027, 0.047 6.568, 0.995, 0.110, -1.2, 3.6s ID 290-6: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.942, -4.214, 0.028, 0.083 14.830, 0.974, 0.559, -4.6, 2.7s ID 291-7: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.901, -4.312, 0.005, 0.077 12.869, 0.980, 0.421, -3.8, 3.2s [best-energy-ok] ID 292-8: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.940, -4.257, 0.024, 0.091 10.184, 0.988, 0.264, -2.6, 3.0s ID 293-9: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.938, -4.308, 0.023, 0.080 13.947, 0.977, 0.495, -4.2, 3.3s ID 294-10: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.849, -3.786, 0.083, 0.087 56.659, 0.622, 8.164, -23.4, 1.9s ID 295-13: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.939, -4.256, 0.023, 0.086 11.441, 0.985, 0.333, -3.2, 3.2s ID 296-14: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.883, -4.208, 0.038, 0.082 9.595, 0.989, 0.234, -2.4, 3.2s ID 297-15: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.877, -4.175, 0.071, 0.084 52.468, 0.676, 7.001, -21.4, 1.4s ID 298-16: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.854, -4.082, 0.067, 0.047 61.476, 0.555, 9.611, -25.7, 1.7s ID 299-17: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.859, -4.030, 0.095, 0.089 59.704, 0.580, 9.065, -24.8, 1.4s ID 300-19: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.938, -4.256, 0.024, 0.091 10.915, 0.986, 0.303, -2.9, 3.0s ID 301-20: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.900, -4.150, 0.068, 0.053 19.871, 0.953, 1.004, -6.7, 3.3s ID 302-21: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.942, -4.215, 0.028, 0.064 14.783, 0.974, 0.556, -4.6, 11.5s ID 303-24: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.889, -4.207, 0.040, 0.075 13.625, 0.978, 0.472, -4.1, 3.1s ID 304-26: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.894, -3.531, 0.074, 0.067 54.721, 0.647, 7.615, -22.4, 1.4s ID 305-28: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.876, -4.175, 0.073, 0.079 52.684, 0.673, 7.059, -21.5, 1.9s ID 306-29: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.901, -4.312, 0.007, 0.075 12.754, 0.981, 0.414, -3.7, 2.9s [best-energy-ok] ID 307-30: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.899, -4.242, 0.032, 0.087 15.907, 0.970, 0.643, -5.0, 7.3s ID 308-31: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.943, -4.214, 0.025, 0.083 14.783, 0.974, 0.556, -4.6, 3.2s ID 309-32: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.863, -3.636, 0.060, 0.073 66.978, 0.471, 11.408, -28.4, 1.7s ID 310-33: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.899, -4.242, 0.031, 0.071 16.095, 0.969, 0.659, -5.1, 8.2s ID 311-34: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.942, -4.214, 0.025, 0.094 14.780, 0.974, 0.556, -4.6, 2.6s ID 312-35: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.891, -4.208, 0.039, 0.079 4.411, 0.998, 0.049, -0.3, 2.5s ID 313-36: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.900, -4.242, 0.032, 0.062 16.112, 0.969, 0.660, -5.1, 6.4s ID 314-37: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.914, -4.217, 0.025, 0.070 15.527, 0.972, 0.613, -4.9, 2.9s ID 315-38: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.902, -4.151, 0.067, 0.058 19.750, 0.954, 0.992, -6.7, 2.9s ID 316-40: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.896, -4.310, 0.007, 0.075 5.528, 0.996, 0.078, -0.7, 3.3s [best-energy-ok] ID 317-41: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.876, -4.144, 0.066, 0.078 54.110, 0.655, 7.446, -22.2, 2.0s ID 318-42: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.901, -4.312, 0.005, 0.087 13.408, 0.979, 0.457, -4.0, 2.9s ID 319-43: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.899, -4.242, 0.031, 0.066 16.091, 0.969, 0.658, -5.1, 8.1s ID 320-44: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.964, -4.387, 0.002, 0.082 4.339, 0.998, 0.048, -0.2, 2.8s [best-energy-ok] ID 321-45: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.964, -4.388, 0.001, 0.077 4.324, 0.998, 0.048, -0.2, 2.5s [best-energy-ok] ID 322-46: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.912, -4.218, 0.025, 0.086 15.531, 0.972, 0.613, -4.9, 3.6s ID 323-47: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.906, -4.310, 0.005, 0.099 5.532, 0.996, 0.078, -0.7, 3.0s ID 324-48: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.879, -4.176, 0.072, 0.067 51.874, 0.683, 6.843, -21.1, 1.5s ID 325-49: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.899, -4.311, 0.007, 0.087 13.684, 0.978, 0.476, -4.1, 3.1s ID 326-53: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.785, -3.910, 0.060, 0.085 66.669, 0.476, 11.304, -28.2, 1.7s ID 327-54: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.755, -3.480, 0.108, 0.089 ID 328-55: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.939, -4.257, 0.027, 0.074 10.023, 0.988, 0.255, -2.6, 3.3s ID 329-56: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.886, -4.208, 0.038, 0.071 8.046, 0.992, 0.165, -1.8, 2.9s ID 330-57: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.914, -4.217, 0.026, 0.060 15.372, 0.972, 0.601, -4.8, 3.0s ID 331-58: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.963, -4.387, 0.001, 0.086 4.325, 0.998, 0.048, -0.2, 2.9s ID 332-59: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.832, -3.792, 0.124, 0.088 65.170, 0.500, 10.801, -27.5, 1.3s ID 333-61: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.901, -4.151, 0.067, 0.089 19.704, 0.954, 0.987, -6.6, 12.4s ID 334-63: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.884, -4.135, 0.067, 0.089 52.473, 0.676, 7.002, -21.4, 1.6s ID 335-64: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.963, -4.388, 0.001, 0.086 4.327, 0.998, 0.048, -0.2, 3.2s ID 336-65: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.764, -0.351, 0.040, 0.463 ID 337-67: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.942, -4.214, 0.028, 0.090 14.827, 0.974, 0.559, -4.6, 3.4s ID 338-69: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.906, -4.059, 0.083, 0.096 19.543, 0.955, 0.971, -6.6, 4.6s ID 339-70: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.963, -4.387, 0.001, 0.088 4.342, 0.998, 0.048, -0.2, 2.8s ID 340-71: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.963, -4.387, 0.001, 0.066 4.325, 0.998, 0.048, -0.2, 3.2s ID 341-72: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.905, -4.059, 0.082, 0.094 19.296, 0.956, 0.947, -6.5, 3.8s ID 342-73: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.859, -4.030, 0.095, 0.093 59.870, 0.578, 9.116, -24.9, 2.0s ID 343-74: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.898, -4.242, 0.030, 0.085 15.810, 0.971, 0.636, -5.0, 6.0s ID 344-75: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.962, -4.387, 0.000, 0.079 4.346, 0.998, 0.048, -0.3, 2.8s ID 345-76: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.848, -3.844, 0.100, 0.096 65.277, 0.498, 10.836, -27.5, 1.5s ID 346-77: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.900, -4.242, 0.031, 0.045 16.131, 0.969, 0.662, -5.1, 7.2s ID 347-78: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.900, -4.312, 0.005, 0.066 13.389, 0.979, 0.456, -4.0, 3.4s ID 348-80: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.883, -4.208, 0.038, 0.093 4.368, 0.998, 0.049, -0.3, 2.9s ID 349-81: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.890, -4.208, 0.040, 0.084 4.720, 0.997, 0.057, -0.4, 2.6s ID 350-82: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.704, -4.006, 0.012, 0.084 81.577, 0.216, 16.924, -35.7, 2.9s ID 351-83: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.964, -4.387, 0.002, 0.075 4.324, 0.998, 0.048, -0.2, 3.3s [best-energy-ok] ID 352-84: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.674, -3.896, 0.068, 0.094 ID 353-85: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.863, -4.030, 0.096, 0.088 59.262, 0.586, 8.931, -24.6, 2.0s ID 354-86: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.921, -4.165, 0.050, 0.069 18.332, 0.960, 0.855, -6.1, 3.9s ID 355-87: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.863, -4.030, 0.096, 0.084 59.546, 0.582, 9.017, -24.7, 1.8s ID 356-89: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.901, -4.151, 0.066, 0.075 19.787, 0.954, 0.996, -6.7, 3.3s ID 357-90: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.860, -4.030, 0.094, 0.082 59.835, 0.578, 9.105, -24.9, 1.9s ID 358-91: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.963, -4.387, 0.001, 0.076 4.341, 0.998, 0.048, -0.2, 3.3s ID 359-92: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.900, -4.312, 0.005, 0.083 12.880, 0.980, 0.422, -3.8, 2.8s ID 360-93: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.875, -4.143, 0.065, 0.054 54.819, 0.646, 7.642, -22.5, 1.5s ID 361-95: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.902, -4.150, 0.069, 0.092 25.552, 0.923, 1.660, -9.2, 3.0s ID 362-96: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.885, -4.208, 0.042, 0.079 4.702, 0.997, 0.056, -0.4, 3.2s ID 363-99: * 20 18 33 Pna21 3.73 4a 4a 4a 4a 4a , vol=252.0 ų 0.876, -4.143, 0.066, 0.086 54.740, 0.647, 7.620, -22.4, 1.8s Metrics: Wr=4.3237, R2=0.9978, Chi2=0.0475, score=-0.2423, accepted=True, E=-4.3868, dE=0.0008 Early stop: excellent solution found. Final refinement results: Wr=4.3237, R2=0.9978, Chi2=0.0475 Best structure saved to 0510/cifs/Match_CuNa2O2_33.cif Accepted solution: spg=33, Wr=4.3237, R2=0.9978, Chi2=0.0475, score=-0.2423, E=-4.3868, dE=0.0008, Good fit found early: spg=33, R2=0.9978, Chi2=0.0475, dE_global=0.0008. Stopping search after pair 9/106 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 24.2s 2) Structure inference: 2h 46m 57.2s Total: 2h 57m 21.4s Best solution: spg=33, Wr=4.3237, R2=0.9978, Chi2=0.0475, score=-0.2423, E=-4.3868, dE=0.0008, Return best result in spg=33. Best inferred-SG score observed: -0.2423