Back to search page
K2P2Pd_63
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
FormulaK2P2Pd
Crystal Systemorthorhombic
Input SG63
Solved SG19
R20.9984
Chi20.0284
Rwp/Wr3.8756
Statusaccepted
Valid Structures633
Candidates213
Total Time3h 16m 16.8s
Search Details
Phase 1 SGs57
Phase 2 Pairs79
Refined Structures485
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 549-21: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.820, -4.040, 0.012, 0.083 84.937, 0.235, 13.644, -36.4, 6.0s ID 550-23: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.695, -4.016, 0.008, 0.077 ID 551-24: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.724, -3.855, 0.013, 0.079 55.411, 0.674, 5.807, -22.3, 12.5s ID 552-26: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.880, -4.044, 0.015, 0.082 56.358, 0.663, 6.007, -22.7, 6.5s ID 553-27: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.867, -4.047, 0.006, 0.079 54.640, 0.683, 5.646, -22.0, 7.8s ID 554-28: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.754, -3.949, 0.006, 0.076 58.110, 0.642, 6.386, -23.6, 8.7s ID 555-29: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.716, -3.997, 0.012, 0.088 83.976, 0.252, 13.337, -35.9, 9.0s ID 556-30: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.766, -3.968, 0.001, 0.047 79.595, 0.328, 11.982, -33.7, 3.3s ID 557-31: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.884, -4.053, 0.008, 0.046 55.288, 0.676, 5.781, -22.3, 4.2s ID 558-32: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.770, -4.090, 0.016, 0.069 85.681, 0.221, 13.884, -36.7, 10.9s ID 559-34: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.701, -4.042, 0.009, 0.077 88.208, 0.174, 14.716, -38.0, 15.0s ID 560-35: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.709, -3.896, 0.006, 0.079 81.292, 0.299, 12.498, -34.6, 10.4s ID 561-36: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.836, -3.962, 0.008, 0.088 70.538, 0.472, 9.410, -29.4, 7.8s ID 562-37: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.983, -4.171, 0.003, 0.067 3.876, 0.998, 0.028, -0.1, 6.9s [best-energy-ok] ID 563-38: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.881, -4.055, 0.011, 0.062 52.392, 0.709, 5.191, -20.9, 5.0s ID 564-39: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.707, -3.818, 0.016, 0.068 81.980, 0.287, 12.711, -34.9, 6.9s ID 565-40: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.765, -3.932, 0.004, 0.054 88.296, 0.173, 14.745, -38.0, 3.9s ID 566-41: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.716, -3.934, 0.012, 0.106 92.994, 0.082, 16.356, -40.3, 9.6s ID 567-42: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.834, -4.034, 0.010, 0.075 55.469, 0.674, 5.819, -22.3, 6.9s ID 568-43: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.848, -4.033, 0.014, 0.071 53.493, 0.696, 5.412, -21.4, 10.8s ID 569-44: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.867, -4.044, 0.015, 0.092 55.700, 0.671, 5.868, -22.4, 5.0s ID 570-45: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.733, -4.038, 0.018, 0.078 85.628, 0.222, 13.867, -36.7, 4.3s ID 571-48: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.914, -4.042, 0.006, 0.060 8.328, 0.993, 0.131, -1.9, 6.9s ID 572-49: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.779, -3.999, 0.009, 0.085 76.579, 0.378, 11.091, -32.3, 3.4s ID 573-50: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.799, -4.023, 0.003, 0.075 84.844, 0.236, 13.614, -36.3, 7.7s ID 574-52: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.755, -3.967, 0.005, 0.078 83.703, 0.257, 13.251, -35.7, 6.2s ID 575-54: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.804, -3.811, 0.004, 0.077 73.621, 0.425, 10.251, -30.9, 5.6s ID 576-55: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.670, -3.908, 0.003, 0.067 ID 577-57: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.681, -3.921, 0.012, 0.069 ID 578-58: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.782, -4.144, 0.000, 0.068 87.716, 0.184, 14.552, -37.7, 3.0s ID 579-59: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.643, -3.947, 0.006, 0.092 ID 580-60: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.675, -3.959, 0.016, 0.084 ID 581-62: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.807, -4.067, 0.004, 0.077 59.984, 0.618, 6.805, -24.4, 9.7s ID 582-63: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.750, -3.964, 0.015, 0.087 80.219, 0.317, 12.171, -34.0, 3.7s ID 583-64: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.983, -4.173, 0.004, 0.096 3.889, 0.998, 0.029, -0.1, 5.9s ID 584-66: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.768, -4.091, 0.001, 0.083 91.231, 0.117, 15.741, -39.5, 4.3s ID 585-68: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.979, -4.170, 0.002, 0.059 3.885, 0.998, 0.029, -0.1, 5.4s ID 586-69: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.785, -4.003, 0.009, 0.076 75.285, 0.399, 10.719, -31.7, 3.9s ID 587-70: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.756, -4.027, 0.012, 0.089 80.864, 0.306, 12.367, -34.4, 4.5s ID 588-72: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.979, -4.173, 0.002, 0.071 3.927, 0.998, 0.029, -0.1, 5.8s ID 589-74: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.856, -3.865, 0.004, 0.069 61.301, 0.601, 7.107, -25.0, 5.0s ID 590-75: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.789, -4.075, 0.008, 0.077 56.586, 0.660, 6.056, -22.9, 9.6s ID 591-76: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.784, -4.146, 0.000, 0.068 87.635, 0.185, 14.525, -37.7, 3.2s ID 592-78: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.797, -4.034, 0.010, 0.092 92.073, 0.101, 16.033, -39.9, 11.0s ID 593-79: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.803, -4.084, 0.004, 0.060 88.362, 0.172, 14.767, -38.0, 3.0s ID 594-80: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.751, -3.937, 0.006, 0.072 88.634, 0.166, 14.858, -38.2, 7.8s ID 595-81: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.769, -4.063, 0.001, 0.063 90.107, 0.139, 15.356, -38.9, 3.7s ID 596-82: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.665, -3.937, 0.002, 0.096 ID 597-84: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.728, -4.011, 0.002, 0.091 86.811, 0.200, 14.253, -37.3, 7.0s ID 598-85: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.840, -4.069, 0.008, 0.073 59.678, 0.622, 6.736, -24.3, 12.6s ID 599-86: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.745, -3.975, 0.004, 0.073 82.704, 0.274, 12.936, -35.3, 6.2s ID 600-87: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.776, -4.084, 0.001, 0.094 90.852, 0.124, 15.611, -39.3, 5.3s ID 601-89: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.908, -3.990, 0.014, 0.050 5.242, 0.997, 0.052, -0.6, 7.1s ID 602-90: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.791, -4.080, 0.009, 0.068 59.502, 0.624, 6.696, -24.2, 8.2s ID 603-91: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.809, -4.072, 0.007, 0.083 58.224, 0.640, 6.412, -23.6, 9.4s ID 604-92: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.802, -3.961, 0.001, 0.075 81.534, 0.295, 12.573, -34.7, 5.0s ID 605-93: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.795, -4.092, 0.001, 0.073 89.450, 0.151, 15.133, -38.6, 3.1s ID 606-94: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.761, -4.004, 0.005, 0.076 87.156, 0.194, 14.367, -37.4, 5.9s ID 607-95: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.948, -4.088, 0.002, 0.066 8.496, 0.992, 0.137, -1.9, 5.9s ID 608-96: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.702, -3.911, 0.005, 0.086 84.504, 0.242, 13.506, -36.1, 13.2s ID 609-97: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.777, -4.019, 0.002, 0.083 87.196, 0.193, 14.380, -37.5, 3.4s ID 610-100: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.784, -3.971, 0.010, 0.068 74.985, 0.403, 10.634, -31.5, 3.6s ID 611-101: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.647, -3.922, 0.004, 0.081 ID 612-102: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.901, -4.027, 0.000, 0.066 52.162, 0.711, 5.146, -20.8, 6.5s ID 613-103: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.695, -3.768, 0.014, 0.050 ID 614-104: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.877, -4.080, 0.012, 0.242 50.708, 0.727, 4.863, -20.2, 10.7s ID 615-105: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.723, -4.018, 0.001, 0.075 89.304, 0.154, 15.084, -38.5, 6.4s ID 616-106: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.747, -4.036, 0.010, 0.076 80.854, 0.306, 12.364, -34.4, 5.6s ID 617-107: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.762, -4.055, 0.001, 0.071 89.668, 0.147, 15.207, -38.7, 4.2s ID 618-108: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.586, -3.947, 0.006, 0.072 ID 619-109: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.821, -4.110, 0.011, 0.063 58.482, 0.637, 6.469, -23.7, 3.5s ID 620-110: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.805, -3.903, 0.013, 0.074 67.755, 0.513, 8.683, -28.1, 9.2s ID 621-111: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.781, -4.147, 0.001, 0.085 87.100, 0.195, 14.348, -37.4, 3.8s ID 622-112: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.742, -4.030, 0.005, 0.081 81.937, 0.288, 12.698, -34.9, 4.7s ID 623-114: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.796, -4.075, 0.006, 0.085 57.098, 0.654, 6.166, -23.1, 10.9s ID 624-115: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.872, -4.029, 0.015, 0.093 53.308, 0.698, 5.375, -21.4, 6.4s ID 625-116: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.795, -4.079, 0.007, 0.083 56.946, 0.656, 6.133, -23.0, 11.3s ID 626-117: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.597, -3.838, 0.003, 0.071 ID 627-118: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.928, -4.060, 0.010, 0.084 17.765, 0.967, 0.597, -5.8, 14.9s ID 628-119: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.902, -4.056, 0.009, 0.087 13.076, 0.982, 0.323, -3.8, 6.8s ID 629-121: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.668, -3.897, 0.005, 0.087 ID 630-122: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.677, -3.890, 0.003, 0.070 ID 631-123: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.751, -3.881, 0.005, 0.060 89.126, 0.157, 15.023, -38.4, 3.2s ID 632-124: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.785, -4.087, 0.015, 0.086 84.402, 0.244, 13.473, -36.1, 3.9s ID 633-125: * 20 18 19 P212121 3.00 4a 4a 4a 4a 4a , vol=546.2 ų 0.839, -4.059, 0.008, 0.063 60.200, 0.615, 6.854, -24.5, 10.4s Metrics: Wr=3.8756, R2=0.9984, Chi2=0.0284, score=-0.0583, accepted=True, E=-4.1713, dE=0.0013 Early stop: excellent solution found. Final refinement results: Wr=3.8756, R2=0.9984, Chi2=0.0284 Best structure saved to 0510/cifs/Match_K2P2Pd_19.cif Accepted solution: spg=19, Wr=3.8756, R2=0.9984, Chi2=0.0284, score=-0.0583, E=-4.1713, dE=0.0013, Good fit found early: spg=19, R2=0.9984, Chi2=0.0284, dE_global=0.0013. Stopping search after pair 11/79 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 09.1s 2) Structure inference: 3h 9m 07.6s Total: 3h 16m 16.8s Best solution: spg=19, Wr=3.8756, R2=0.9984, Chi2=0.0284, score=-0.0583, E=-4.1713, dE=0.0013, Return best result in spg=19. Best inferred-SG score observed: -0.0583