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CuGaMg_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuGaMg
Crystal Systemorthorhombic
Input SG38
Solved SG9
R20.9987
Chi20.0334
Rwp/Wr3.5198
Statusaccepted
Valid Structures515
Candidates1538
Total Time2h 14m 43.1s
Search Details
Phase 1 SGs51
Phase 2 Pairs233
Refined Structures184
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
ID 431-24: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.985, -3.121, 0.002, 0.058 4.246, 0.998, 0.049, -0.2, 4.8s ID 432-26: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.868, -3.011, 0.005, 0.079 65.124, 0.541, 11.424, -27.5, 2.9s ID 433-27: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.954, -2.962, 0.018, 0.096 12.232, 0.984, 0.403, -3.5, 4.2s ID 434-29: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.896, -3.019, 0.007, 0.097 58.254, 0.633, 9.141, -24.2, 2.9s ID 435-30: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.849, -3.002, 0.009, 0.087 73.556, 0.414, 14.574, -31.7, 3.6s ID 436-31: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.954, -3.013, 0.013, 0.071 12.448, 0.983, 0.417, -3.6, 5.2s ID 437-32: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.910, -3.015, 0.010, 0.083 62.602, 0.576, 10.556, -26.3, 1.7s ID 438-33: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.870, -2.998, 0.015, 0.071 69.863, 0.472, 13.147, -29.9, 2.4s ID 439-34: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.865, -3.012, 0.004, 0.076 67.093, 0.513, 12.126, -28.5, 7.4s ID 440-35: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.820, -2.967, 0.010, 0.084 74.424, 0.400, 14.920, -32.2, 7.1s ID 441-36: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.876, -2.981, 0.013, 0.094 70.173, 0.467, 13.264, -30.0, 1.9s ID 442-37: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.986, -3.120, 0.003, 0.084 3.521, 0.999, 0.033, 0.1, 4.1s [best-energy-ok] ID 443-38: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.897, -2.976, 0.009, 0.079 61.428, 0.591, 10.164, -25.7, 1.6s ID 444-39: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.955, -2.945, 0.015, 0.080 11.326, 0.986, 0.346, -3.1, 5.6s ID 445-40: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.895, -3.016, 0.010, 0.075 65.492, 0.536, 11.554, -27.7, 1.7s ID 446-41: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.120, 0.003, 0.055 3.548, 0.999, 0.034, 0.1, 4.5s ID 447-43: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.940, -3.009, 0.011, 0.074 27.890, 0.916, 2.095, -10.2, 8.5s ID 448-44: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.120, 0.003, 0.087 3.523, 0.999, 0.033, 0.1, 4.3s ID 449-46: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.908, -2.975, 0.012, 0.087 59.021, 0.623, 9.383, -24.6, 1.9s ID 450-47: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.933, -3.001, 0.010, 0.049 25.576, 0.929, 1.762, -9.2, 6.5s ID 451-48: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.130, 0.005, 0.087 4.482, 0.998, 0.054, -0.3, 11.3s ID 452-50: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.120, 0.003, 0.082 3.550, 0.999, 0.034, 0.1, 4.3s ID 453-51: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.882, -3.030, 0.007, 0.064 67.384, 0.508, 12.231, -28.6, 2.5s ID 454-52: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.916, -3.001, 0.016, 0.046 62.655, 0.575, 10.574, -26.3, 2.1s ID 455-53: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.835, -2.981, 0.006, 0.065 75.198, 0.388, 15.232, -32.5, 2.5s ID 456-54: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.872, -3.005, 0.009, 0.087 68.941, 0.485, 12.803, -29.4, 2.3s ID 457-55: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.948, -3.012, 0.011, 0.091 15.462, 0.974, 0.644, -4.9, 5.2s ID 458-56: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.938, -3.008, 0.010, 0.064 26.832, 0.922, 1.939, -9.7, 9.2s ID 459-58: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.864, -2.994, 0.009, 0.090 71.909, 0.440, 13.929, -30.9, 2.5s ID 460-59: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.830, -2.996, 0.006, 0.072 77.660, 0.347, 16.246, -33.8, 6.7s ID 461-60: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.986, -3.129, 0.005, 0.061 4.352, 0.998, 0.051, -0.3, 5.6s ID 462-61: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.876, -2.969, 0.025, 0.059 66.885, 0.516, 12.050, -28.4, 5.0s ID 463-62: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.910, -3.016, 0.011, 0.095 61.261, 0.594, 10.109, -25.6, 2.1s ID 464-63: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.986, -3.121, 0.002, 0.079 4.260, 0.998, 0.049, -0.2, 4.5s ID 465-65: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.857, -3.001, 0.009, 0.085 67.130, 0.512, 12.139, -28.5, 2.0s ID 466-66: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.901, -2.979, 0.012, 0.066 59.905, 0.612, 9.666, -25.0, 1.9s ID 467-68: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.986, -3.119, 0.003, 0.071 3.548, 0.999, 0.034, 0.1, 4.1s ID 468-69: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.954, -3.013, 0.011, 0.043 11.324, 0.986, 0.345, -3.1, 5.2s ID 469-71: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.907, -3.013, 0.011, 0.092 63.876, 0.558, 10.991, -26.9, 2.1s ID 470-73: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.829, -2.950, 0.021, 0.069 79.864, 0.309, 17.181, -34.9, 1.8s ID 471-74: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.863, -2.959, 0.011, 0.092 69.402, 0.479, 12.974, -29.6, 2.7s ID 472-76: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.856, -2.994, 0.008, 0.071 73.521, 0.415, 14.560, -31.7, 3.2s ID 473-78: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.986, -3.127, 0.004, 0.073 4.364, 0.998, 0.051, -0.3, 4.8s ID 474-80: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.920, -2.999, 0.018, 0.082 61.776, 0.587, 10.280, -25.9, 4.1s ID 475-81: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.129, 0.005, 0.097 4.501, 0.998, 0.055, -0.3, 4.5s ID 476-82: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.857, -2.999, 0.008, 0.065 71.856, 0.441, 13.908, -30.9, 1.5s ID 477-83: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.914, -3.016, 0.009, 0.050 54.228, 0.682, 7.921, -22.3, 2.5s ID 478-84: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.939, -3.002, 0.014, 0.082 53.287, 0.693, 7.649, -21.8, 2.1s ID 479-85: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.800, -2.987, 0.043, 0.062 69.235, 0.481, 12.912, -29.6, 5.8s ID 480-87: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.921, -2.957, 0.010, 0.084 59.562, 0.616, 9.556, -24.8, 1.7s ID 481-88: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.853, -3.003, 0.009, 0.077 68.774, 0.488, 12.740, -29.3, 11.0s ID 482-89: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.986, -3.119, 0.003, 0.086 3.522, 0.999, 0.033, 0.1, 5.3s ID 483-90: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.129, 0.005, 0.084 4.350, 0.998, 0.051, -0.3, 4.8s ID 484-92: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.988, -3.130, 0.005, 0.081 4.503, 0.998, 0.055, -0.3, 5.0s ID 485-93: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.129, 0.005, 0.066 4.353, 0.998, 0.051, -0.3, 5.0s ID 486-94: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.805, -2.965, 0.008, 0.085 76.763, 0.362, 15.872, -33.3, 4.0s ID 487-95: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.850, -2.997, 0.007, 0.077 73.954, 0.408, 14.732, -31.9, 5.5s ID 488-96: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.912, -2.999, 0.010, 0.068 52.982, 0.696, 7.561, -21.7, 2.5s ID 489-97: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.858, -2.985, 0.010, 0.077 72.562, 0.430, 14.183, -31.2, 2.5s ID 490-98: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.119, 0.003, 0.085 3.558, 0.999, 0.034, 0.1, 3.9s ID 491-99: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.892, -3.021, 0.008, 0.092 60.313, 0.606, 9.799, -25.2, 2.8s ID 492-100: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.869, -3.011, 0.006, 0.059 67.946, 0.500, 12.436, -28.9, 4.1s ID 493-102: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.832, -3.014, 0.009, 0.075 77.700, 0.346, 16.262, -33.8, 8.1s ID 494-103: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.131, 0.005, 0.036 4.508, 0.998, 0.055, -0.3, 4.9s ID 495-104: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.842, -2.984, 0.007, 0.068 74.402, 0.401, 14.911, -32.1, 2.6s ID 496-105: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.986, -3.122, 0.002, 0.060 4.223, 0.998, 0.048, -0.2, 4.9s ID 497-106: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.851, -2.984, 0.009, 0.092 73.362, 0.417, 14.497, -31.6, 3.0s ID 498-107: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.951, -3.011, 0.013, 0.085 13.241, 0.981, 0.472, -3.9, 8.8s ID 499-108: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.927, -2.951, 0.041, 0.077 61.745, 0.587, 10.269, -25.9, 7.0s ID 500-109: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.851, -3.000, 0.005, 0.080 72.524, 0.431, 14.168, -31.2, 3.1s ID 501-110: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.935, -3.001, 0.011, 0.070 25.266, 0.931, 1.720, -9.1, 5.4s ID 502-112: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.129, 0.005, 0.071 4.349, 0.998, 0.051, -0.3, 4.8s ID 503-113: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.930, -3.002, 0.010, 0.098 25.317, 0.931, 1.726, -9.1, 7.3s ID 504-114: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.130, 0.005, 0.091 4.494, 0.998, 0.054, -0.3, 5.3s ID 505-115: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.901, -2.982, 0.012, 0.065 58.511, 0.629, 9.222, -24.3, 1.6s ID 506-116: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.986, -3.119, 0.003, 0.076 3.520, 0.999, 0.033, 0.1, 4.4s [best-energy-ok] ID 507-117: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.938, -3.010, 0.013, 0.083 54.448, 0.679, 7.985, -22.4, 6.7s ID 508-118: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.858, -2.968, 0.011, 0.077 68.339, 0.494, 12.580, -29.1, 5.5s ID 509-119: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.813, -2.966, 0.009, 0.070 76.561, 0.365, 15.789, -33.2, 3.7s ID 510-120: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.835, -2.929, 0.022, 0.086 78.369, 0.335, 16.544, -34.2, 3.2s ID 511-121: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.934, -3.001, 0.011, 0.060 25.359, 0.930, 1.732, -9.1, 11.9s ID 512-122: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.119, 0.003, 0.060 3.537, 0.999, 0.034, 0.1, 4.1s ID 513-124: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.901, -3.014, 0.014, 0.061 66.367, 0.523, 11.864, -28.1, 2.2s ID 514-125: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.950, -3.011, 0.013, 0.072 11.970, 0.984, 0.386, -3.4, 5.7s ID 515-126: * 24 22 9 Cc 5.45 4a 4a 4a 4a 4a 4a , vol=384.0 ų 0.987, -3.120, 0.003, 0.086 3.549, 0.999, 0.034, 0.1, 4.1s Metrics: Wr=3.5198, R2=0.9987, Chi2=0.0334, score=0.0834, accepted=True, E=-3.1192, dE=0.0114 Early stop: excellent solution found. Final refinement results: Wr=3.5198, R2=0.9987, Chi2=0.0334 Best structure saved to 0510/cifs/Match_CuGaMg_9.cif Accepted solution: spg=9, Wr=3.5198, R2=0.9987, Chi2=0.0334, score=0.0834, E=-3.1192, dE=0.0114, Good fit found early: spg=9, R2=0.9987, Chi2=0.0334, dE_global=0.0114. Stopping search after pair 11/233 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 01.4s 2) Structure inference: 2h 8m 41.7s Total: 2h 14m 43.1s Best solution: spg=9, Wr=3.5198, R2=0.9987, Chi2=0.0334, score=0.0834, E=-3.1192, dE=0.0114, Return best result in spg=9. Best inferred-SG score observed: 0.0834