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Ag2Cl4Pd_64
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAg2Cl4Pd
Crystal Systemorthorhombic
Input SG64
Solved SG61
R20.9984
Chi20.0241
Rwp/Wr3.8684
Statusaccepted
Valid Structures513
Candidates416
Total Time2h 45m 18.3s
Search Details
Phase 1 SGs59
Phase 2 Pairs242
Refined Structures275
Refine Failures25
Reached maximum structure limit and Stop further generation.
Log Preview
ID 433-54: * 28 11 52 Pnna 4.43 4d 4c 8e 8e 4b , vol=696.1 ų 0.655, -2.998, 0.000, 0.069 ID 434-55: * 28 11 52 Pnna 4.43 4d 4c 8e 8e 4b , vol=696.1 ų 0.510, -3.042, 0.003, 0.074 ID 435-56: * 28 11 52 Pnna 4.43 4d 4c 8e 8e 4b , vol=696.1 ų 0.605, -2.515, 0.044, 0.062 ID 436-60: * 28 11 52 Pnna 4.43 4d 4c 8e 8e 4b , vol=696.1 ų 0.607, -2.895, 0.002, 0.246 ID 437-61: * 28 11 52 Pnna 4.43 4d 4c 8e 8e 4b , vol=696.1 ų 0.594, -3.022, 0.002, 0.114 ID 438-63: * 28 11 52 Pnna 4.43 4d 4c 8e 8e 4b , vol=696.1 ų 0.478, -3.043, 0.002, 0.071 ID 439-67: * 28 11 52 Pnna 4.43 4d 4c 8e 8e 4b , vol=696.1 ų 0.506, -2.942, 0.013, 0.100 ID 440-68: * 28 11 52 Pnna 4.43 4d 4c 8e 8e 4b , vol=696.1 ų 0.645, -2.999, 0.005, 0.083 ID 441-70: * 28 11 52 Pnna 4.43 4d 4c 8e 8e 4b , vol=696.1 ų 0.503, -2.988, 0.014, 0.072 [Pair 10/242] vol=696.1 ų, spg=61, dims= 8.250 10.108 8.347: 1 WP choices. WP #1: spg=61, count=3, dof=9, n_wps=4, wyckoff=[['8c'], ['8c', '8c'], ['4a']] ID 442-1: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.657, -3.036, 0.009, 0.091 ID 443-2: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.695, -3.033, 0.007, 0.077 ID 444-3: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.684, -2.954, 0.013, 0.070 ID 445-4: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.990, -3.058, 0.001, 0.077 3.869, 0.998, 0.024, -0.1, 5.4s [best-energy-ok] ID 446-5: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.752, -3.022, 0.006, 0.090 87.335, 0.204, 12.304, -37.1, 7.0s ID 447-6: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.666, -3.028, 0.002, 0.082 ID 448-7: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.675, -2.833, 0.032, 0.097 ID 449-8: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.830, -3.044, 0.001, 0.089 74.839, 0.416, 9.035, -31.1, 2.3s ID 450-9: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.570, -3.010, 0.017, 0.174 ID 451-10: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.609, -3.012, 0.008, 0.077 ID 452-11: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.719, -3.012, 0.005, 0.066 88.397, 0.185, 12.605, -37.6, 5.3s ID 453-12: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.724, -2.911, 0.014, 0.096 84.914, 0.248, 11.631, -35.9, 13.5s ID 454-13: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.673, -2.892, 0.011, 0.076 ID 455-14: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.856, -3.007, 0.010, 0.065 65.643, 0.550, 6.951, -26.8, 2.1s ID 456-15: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.617, -3.028, 0.008, 0.090 ID 457-16: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.667, -3.019, 0.009, 0.105 ID 458-17: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.660, -3.034, 0.008, 0.085 ID 459-18: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.659, -3.014, 0.002, 0.038 ID 460-19: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.862, -3.035, 0.003, 0.074 57.488, 0.655, 5.331, -23.1, 15.0s ID 461-20: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.741, -2.892, 0.034, 0.319 83.058, 0.280, 11.128, -35.0, 2.3s ID 462-21: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.431, -2.445, 0.099, 0.044 ID 463-22: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.631, -3.020, 0.011, 0.076 ID 464-23: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.631, -3.027, 0.009, 0.081 ID 465-24: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.762, -2.903, 0.040, 0.088 77.439, 0.374, 9.674, -32.3, 4.7s ID 466-25: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.625, -3.005, 0.006, 0.052 ID 467-26: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.695, -2.841, 0.000, 0.413 ID 468-27: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.695, -3.005, 0.017, 0.074 ID 469-28: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.746, -3.039, 0.010, 0.071 85.723, 0.233, 11.854, -36.3, 5.2s ID 470-29: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.800, -3.040, 0.001, 0.066 78.948, 0.350, 10.054, -33.1, 2.6s ID 471-30: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.619, -3.021, 0.007, 0.061 ID 472-31: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.868, -3.006, 0.006, 0.436 77.518, 0.373, 9.693, -32.4, 2.4s ID 473-32: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.763, -3.029, 0.001, 0.084 85.350, 0.240, 11.751, -36.1, 5.0s ID 474-33: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.610, -3.017, 0.004, 0.076 ID 475-35: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.840, -3.017, 0.006, 0.078 82.959, 0.282, 11.102, -35.0, 11.7s ID 476-36: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.644, -3.017, 0.006, 0.090 ID 477-37: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.983, -3.055, 0.001, 0.052 3.868, 0.998, 0.024, -0.1, 5.3s [best-energy-ok] ID 478-38: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.587, -3.016, 0.008, 0.090 ID 479-39: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.671, -3.004, 0.012, 0.069 ID 480-40: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.928, -3.051, 0.001, 0.073 50.480, 0.734, 4.111, -19.9, 2.5s ID 481-41: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.450, -2.782, 0.075, 0.067 ID 482-42: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.612, -3.012, 0.007, 0.085 ID 483-43: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.903, -3.032, 0.001, 0.081 65.403, 0.554, 6.900, -26.7, 2.7s ID 484-44: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.860, -2.971, 0.006, 0.063 64.501, 0.566, 6.711, -26.3, 2.1s ID 485-45: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.808, -3.022, 0.004, 0.087 74.746, 0.417, 9.012, -31.1, 6.0s ID 486-47: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.720, -3.024, 0.008, 0.060 78.967, 0.349, 10.059, -33.1, 3.7s ID 487-48: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.741, -2.946, 0.015, 0.087 84.091, 0.262, 11.407, -35.5, 8.5s ID 488-49: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.688, -2.998, 0.011, 0.085 ID 489-50: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.757, -3.042, 0.003, 0.086 82.724, 0.286, 11.039, -34.9, 3.5s Refinement failed; continuing search without refined metrics. ID 490-51: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.782, -2.974, 0.010, 0.080 [refine-failed] ID 491-52: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.667, -2.205, 0.035, 0.078 ID 492-53: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.991, -3.056, 0.001, 0.089 3.881, 0.998, 0.024, -0.1, 14.0s ID 493-54: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.845, -3.025, 0.004, 0.082 79.601, 0.339, 10.221, -33.4, 2.3s ID 494-55: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.910, -3.042, 0.001, 0.139 59.381, 0.632, 5.688, -23.9, 3.3s ID 495-58: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.671, -3.011, 0.005, 0.063 ID 496-59: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.830, -3.019, 0.003, 0.046 83.277, 0.277, 11.187, -35.1, 4.0s ID 497-60: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.722, -3.012, 0.011, 0.089 85.680, 0.234, 11.842, -36.3, 6.3s ID 498-61: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.636, -3.008, 0.010, 0.091 ID 499-62: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.634, -3.023, 0.008, 0.062 ID 500-63: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.716, -3.008, 0.000, 0.084 85.596, 0.236, 11.819, -36.2, 4.4s ID 501-64: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.717, -3.035, 0.007, 0.074 84.612, 0.253, 11.549, -35.8, 3.3s ID 502-65: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.694, -3.001, 0.006, 0.075 ID 503-67: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.414, -2.444, 0.100, 0.070 ID 504-68: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.677, -3.027, 0.008, 0.066 ID 505-69: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.721, -3.017, 0.001, 0.084 85.899, 0.230, 11.903, -36.4, 6.9s ID 506-70: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.928, -3.040, 0.009, 0.078 3.880, 0.998, 0.024, -0.1, 8.5s ID 507-71: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.682, -3.019, 0.008, 0.079 ID 508-72: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.645, -3.012, 0.010, 0.064 ID 509-73: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.823, -3.008, 0.010, 0.089 80.472, 0.324, 10.446, -33.8, 6.1s ID 510-75: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.615, -3.000, 0.006, 0.077 ID 511-76: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.832, -3.017, 0.000, 0.127 83.896, 0.266, 11.354, -35.4, 4.5s ID 512-77: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.783, -3.019, 0.001, 0.066 84.783, 0.250, 11.595, -35.9, 4.9s ID 513-78: * 28 12 61 Pbca 4.43 8c 8c 8c 4a , vol=696.1 ų 0.795, -2.972, 0.016, 0.088 82.410, 0.291, 10.956, -34.7, 47.4s Metrics: Wr=3.8684, R2=0.9984, Chi2=0.0241, score=-0.0545, accepted=True, E=-3.0547, dE=0.0030 Early stop: excellent solution found. Final refinement results: Wr=3.8684, R2=0.9984, Chi2=0.0241 Best structure saved to 0510/cifs/Match_Ag2Cl4Pd_61.cif Accepted solution: spg=61, Wr=3.8684, R2=0.9984, Chi2=0.0241, score=-0.0545, E=-3.0547, dE=0.0030, Good fit found early: spg=61, R2=0.9984, Chi2=0.0241, dE_global=0.0030. Stopping search after pair 10/242 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 31.4s 2) Structure inference: 2h 34m 46.8s Total: 2h 45m 18.3s Best solution: spg=61, Wr=3.8684, R2=0.9984, Chi2=0.0241, score=-0.0545, E=-3.0547, dE=0.0030, Return best result in spg=61. Best inferred-SG score observed: -0.0545