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AsRb_19
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAsRb
Crystal Systemorthorhombic
Input SG19
Solved SG19
R20.9984
Chi20.0285
Rwp/Wr3.8937
Statusaccepted
Valid Structures364
Candidates115
Total Time2h 52m 31.1s
Search Details
Phase 1 SGs78
Phase 2 Pairs47
Refined Structures240
Refine Failures25
Reached maximum structure limit and Stop further generation.
Log Preview
ID 281-11: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.918, -3.042, 0.000, 0.066 67.120, 0.512, 8.484, -27.8, 3.8s ID 282-12: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.856, -3.004, 0.004, 0.092 81.929, 0.274, 12.640, -34.9, 20.4s ID 283-13: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.862, -3.040, 0.002, 0.081 78.385, 0.335, 11.570, -33.2, 35.3s ID 284-15: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.827, -3.213, 0.005, 0.065 74.823, 0.394, 10.543, -31.4, 2.6s Refinement failed; continuing search without refined metrics. ID 285-16: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.913, -3.205, 0.002, 0.090 [refine-failed] ID 286-17: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.987, -3.241, 0.000, 0.071 3.894, 0.998, 0.029, -0.1, 10.4s [best-energy-ok] ID 287-18: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.904, -3.212, 0.001, 0.082 78.526, 0.333, 11.612, -33.2, 38.6s ID 288-19: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.816, -3.100, 0.007, 0.063 86.614, 0.188, 14.127, -37.2, 2.4s ID 289-20: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.883, -3.211, 0.002, 0.067 77.887, 0.343, 11.424, -32.9, 26.6s ID 290-21: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.804, -3.151, 0.004, 0.063 81.890, 0.274, 12.628, -34.9, 5.7s ID 291-22: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.989, -3.241, 0.001, 0.068 3.896, 0.998, 0.029, -0.1, 10.9s ID 292-23: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.939, -3.176, 0.006, 0.073 76.553, 0.366, 11.036, -32.3, 2.5s ID 293-24: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.988, -3.241, 0.000, 0.083 3.894, 0.998, 0.029, -0.1, 5.2s ID 294-25: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.877, -3.212, 0.001, 0.078 72.930, 0.424, 10.016, -30.5, 45.4s ID 295-26: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.915, -3.103, 0.005, 0.071 62.862, 0.572, 7.441, -25.8, 4.9s ID 296-27: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.881, -3.169, 0.001, 0.064 74.481, 0.400, 10.447, -31.3, 3.0s ID 297-28: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.962, -3.231, 0.002, 0.065 4.215, 0.998, 0.033, -0.2, 6.0s ID 298-29: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.967, -3.232, 0.003, 0.053 3.894, 0.998, 0.029, -0.1, 5.9s ID 299-30: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.888, -3.166, 0.008, 0.077 70.981, 0.455, 9.488, -29.6, 3.6s ID 300-32: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.859, -3.219, 0.002, 0.073 73.832, 0.410, 10.265, -31.0, 5.7s ID 301-33: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.878, -3.214, 0.004, 0.087 83.494, 0.246, 13.128, -35.7, 51.3s ID 302-34: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.913, -3.176, 0.009, 0.068 76.814, 0.361, 11.111, -32.4, 4.7s ID 303-35: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.889, -3.202, 0.002, 0.072 65.565, 0.535, 8.095, -27.0, 35.8s ID 304-36: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.933, -3.243, 0.000, 0.048 62.392, 0.579, 7.330, -25.6, 6.9s ID 305-37: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.918, -3.163, 0.003, 0.065 78.742, 0.329, 11.676, -33.3, 7.3s ID 306-38: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.804, -3.080, 0.009, 0.093 81.427, 0.282, 12.486, -34.6, 45.0s ID 307-40: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.836, -3.211, 0.006, 0.068 73.378, 0.417, 10.139, -30.8, 5.6s ID 308-42: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.964, -3.232, 0.002, 0.092 3.895, 0.998, 0.029, -0.1, 5.3s ID 309-43: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.893, -3.173, 0.007, 0.084 73.103, 0.422, 10.063, -30.6, 17.1s ID 310-44: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.926, -3.237, 0.001, 0.088 60.346, 0.606, 6.858, -24.6, 10.7s ID 311-45: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.933, -3.242, 0.000, 0.060 62.704, 0.574, 7.404, -25.7, 3.8s ID 312-47: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.850, -3.219, 0.002, 0.059 74.181, 0.404, 10.363, -31.1, 5.6s ID 313-48: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.986, -3.243, 0.000, 0.061 3.895, 0.998, 0.029, -0.1, 4.7s ID 314-49: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.884, -3.212, 0.002, 0.060 80.847, 0.293, 12.308, -34.4, 41.0s ID 315-50: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.912, -3.039, 0.007, 0.083 85.595, 0.207, 13.797, -36.7, 26.7s ID 316-51: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.843, -3.103, 0.005, 0.079 84.827, 0.221, 13.550, -36.3, 11.5s ID 317-52: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.926, -3.241, 0.000, 0.085 58.268, 0.633, 6.393, -23.6, 4.3s ID 318-53: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.911, -3.093, 0.010, 0.053 84.789, 0.222, 13.538, -36.3, 46.8s ID 319-54: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.878, -3.208, 0.002, 0.058 72.630, 0.429, 9.934, -30.4, 7.3s ID 320-55: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.822, -3.101, 0.005, 0.090 87.739, 0.167, 14.497, -37.7, 43.8s ID 321-56: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.932, -3.242, 0.001, 0.056 60.525, 0.604, 6.898, -24.7, 6.6s ID 322-57: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.960, -3.231, 0.002, 0.084 3.895, 0.998, 0.029, -0.1, 4.9s ID 323-58: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.932, -3.243, 0.000, 0.047 61.214, 0.594, 7.056, -25.0, 6.6s ID 324-59: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.938, -3.236, 0.001, 0.091 64.819, 0.545, 7.912, -26.7, 12.1s ID 325-60: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.965, -3.233, 0.001, 0.081 3.894, 0.998, 0.029, -0.1, 4.8s [best-energy-ok] ID 326-61: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.824, -3.100, 0.008, 0.071 86.911, 0.182, 14.224, -37.3, 4.5s ID 327-62: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.886, -3.112, 0.006, 0.059 82.128, 0.270, 12.702, -35.0, 4.7s ID 328-63: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.889, -3.186, 0.005, 0.083 58.333, 0.632, 6.408, -23.7, 2.2s ID 329-64: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.936, -3.241, 0.001, 0.082 56.856, 0.650, 6.087, -23.0, 12.6s ID 330-65: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.922, -3.235, 0.000, 0.079 60.128, 0.609, 6.808, -24.5, 16.6s ID 331-66: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.987, -3.240, 0.001, 0.096 3.896, 0.998, 0.029, -0.1, 7.6s ID 332-67: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.760, -3.203, 0.007, 0.075 83.192, 0.251, 13.033, -35.5, 8.6s ID 333-68: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.949, -3.213, 0.003, 0.066 3.894, 0.998, 0.029, -0.1, 5.8s [best-energy-ok] ID 334-69: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.989, -3.242, 0.001, 0.087 3.894, 0.998, 0.029, -0.1, 5.0s [best-energy-ok] ID 335-70: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.884, -3.168, 0.013, 0.092 74.615, 0.397, 10.484, -31.3, 34.0s ID 336-71: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.988, -3.238, 0.001, 0.074 3.894, 0.998, 0.029, -0.1, 5.3s ID 337-72: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.816, -3.060, 0.014, 0.083 89.730, 0.129, 15.162, -38.7, 51.5s ID 338-73: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.824, -3.083, 0.012, 0.077 92.713, 0.070, 16.187, -40.2, 20.0s ID 339-74: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.876, -3.116, 0.006, 0.072 84.666, 0.224, 13.499, -36.2, 3.2s ID 340-75: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.785, -3.087, 0.010, 0.071 83.844, 0.239, 13.238, -35.8, 6.3s ID 341-76: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.982, -3.239, 0.000, 0.067 3.903, 0.998, 0.029, -0.1, 4.6s ID 342-77: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.924, -3.241, 0.000, 0.067 57.439, 0.643, 6.213, -23.3, 5.3s ID 343-78: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.918, -3.220, 0.001, 0.094 62.954, 0.571, 7.463, -25.8, 10.2s ID 344-79: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.853, -3.217, 0.004, 0.058 73.597, 0.414, 10.200, -30.9, 6.4s ID 345-80: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.928, -3.243, 0.001, 0.089 58.722, 0.627, 6.494, -23.8, 8.6s ID 346-81: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.831, -3.153, 0.004, 0.097 74.698, 0.396, 10.507, -31.4, 56.9s ID 347-82: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.980, -3.241, 0.000, 0.079 3.895, 0.998, 0.029, -0.1, 4.9s ID 348-84: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.813, -3.098, 0.008, 0.077 82.527, 0.263, 12.825, -35.2, 3.8s ID 349-85: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.933, -3.173, 0.008, 0.081 22.023, 0.948, 0.913, -7.6, 8.2s ID 350-86: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.957, -3.228, 0.001, 0.078 3.894, 0.998, 0.029, -0.1, 6.2s ID 351-87: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.858, -2.983, 0.007, 0.087 88.347, 0.155, 14.698, -38.0, 26.5s ID 352-88: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.841, -3.017, 0.003, 0.083 80.137, 0.305, 12.093, -34.0, 16.2s ID 353-89: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.874, -3.215, 0.002, 0.088 70.515, 0.462, 9.364, -29.4, 8.6s ID 354-90: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.875, -3.212, 0.001, 0.048 76.529, 0.366, 11.029, -32.3, 21.6s ID 355-91: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.991, -3.243, 0.002, 0.044 3.896, 0.998, 0.029, -0.1, 5.0s ID 356-92: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.827, -3.109, 0.002, 0.086 82.372, 0.266, 12.777, -35.1, 5.1s ID 357-93: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.990, -3.242, 0.000, 0.086 3.895, 0.998, 0.029, -0.1, 4.2s ID 358-94: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.927, -3.236, 0.000, 0.087 61.540, 0.590, 7.132, -25.2, 20.2s ID 359-95: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.970, -3.229, 0.003, 0.177 3.901, 0.998, 0.029, -0.1, 7.5s ID 360-96: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.933, -3.241, 0.000, 0.084 59.159, 0.621, 6.590, -24.0, 4.2s ID 361-97: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.804, -3.005, 0.010, 0.076 86.935, 0.182, 14.232, -37.3, 23.5s ID 362-98: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.941, -3.181, 0.008, 0.069 81.172, 0.287, 12.407, -34.5, 19.9s ID 363-99: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.933, -3.243, 0.001, 0.078 59.571, 0.616, 6.683, -24.2, 6.8s ID 364-100: * 16 15 19 P212121 3.63 4a 4a 4a 4a , vol=586.2 ų 0.904, -3.036, 0.007, 0.074 84.228, 0.232, 13.360, -36.0, 40.6s Metrics: Wr=3.8937, R2=0.9984, Chi2=0.0285, score=-0.0656, accepted=True, E=-3.2423, dE=0.0009 Early stop: excellent solution found. Final refinement results: Wr=3.8937, R2=0.9984, Chi2=0.0285 Best structure saved to 0510/cifs/Match_AsRb_19.cif Accepted solution: spg=19, Wr=3.8937, R2=0.9984, Chi2=0.0285, score=-0.0656, E=-3.2423, dE=0.0009, Good fit found early: spg=19, R2=0.9984, Chi2=0.0285, dE_global=0.0009. Stopping search after pair 6/47 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 48.8s 2) Structure inference: 2h 43m 42.3s Total: 2h 52m 31.1s Best solution: spg=19, Wr=3.8937, R2=0.9984, Chi2=0.0285, score=-0.0656, E=-3.2423, dE=0.0009, Return best result in spg=19. Best inferred-SG score observed: -0.0656