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Rb2Se3_36
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaRb2Se3
Crystal Systemorthorhombic
Input SG36
Solved SG36
R20.9987
Chi20.0265
Rwp/Wr3.4275
Statusaccepted
Valid Structures353
Candidates52
Total Time1h 32m 19.7s
Search Details
Phase 1 SGs48
Phase 2 Pairs33
Refined Structures103
Refine Failures7
Reached maximum structure limit and Stop further generation.
Log Preview
ID 272-10: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.543, -3.002, 0.014, 0.097 ID 273-11: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.544, -3.002, 0.014, 0.075 ID 274-13: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.562, -2.718, 0.016, 0.206 ID 275-14: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.563, -2.723, 0.017, 0.225 ID 276-17: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.565, -2.747, 0.025, 0.096 ID 277-20: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.543, -3.002, 0.015, 0.061 ID 278-21: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.565, -2.745, 0.023, 0.087 ID 279-22: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.543, -3.002, 0.015, 0.087 ID 280-23: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.558, -2.939, 0.024, 0.075 ID 281-26: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.566, -2.748, 0.027, 0.082 ID 282-27: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.543, -3.002, 0.015, 0.050 ID 283-28: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.560, -2.698, 0.020, 0.482 ID 284-30: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.543, -3.002, 0.015, 0.107 ID 285-31: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.572, -2.736, 0.035, 0.278 ID 286-32: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.558, -2.939, 0.023, 0.085 ID 287-35: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.564, -2.747, 0.025, 0.098 ID 288-36: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.544, -3.002, 0.015, 0.089 ID 289-37: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.560, -2.939, 0.024, 0.082 ID 290-38: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.543, -3.002, 0.015, 0.094 ID 291-39: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.543, -3.002, 0.015, 0.090 ID 292-41: * 20 7 63 Cmcm 3.78 4c 4b 8f 4c , vol=717.5 ų 0.564, -2.748, 0.025, 0.108 [Pair 8/33] vol=717.5 ų, spg=36, dims= 7.882 11.245 8.095: 2 WP choices. WP #1: spg=36, count=7, dof=9, n_wps=4, wyckoff=[['4a', '4a'], ['8b', '4a']] ID 293-2: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.756, -3.175, 0.014, 0.095 79.554, 0.319, 14.267, -34.2, 7.2s [best-energy-ok] ID 294-3: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.874, -3.176, 0.007, 0.074 66.977, 0.518, 10.112, -28.0, 1.5s [best-energy-ok] ID 295-4: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.558, -3.246, 0.005, 0.067 ID 296-5: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.720, -3.289, 0.000, 0.067 83.020, 0.259, 15.537, -35.9, 12.4s ID 297-6: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.856, -3.011, 0.022, 0.080 57.137, 0.649, 7.359, -23.4, 9.4s ID 298-7: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.875, -3.290, 0.002, 0.062 60.585, 0.605, 8.274, -25.0, 1.5s [best-energy-ok] ID 299-8: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.561, -3.244, 0.005, 0.084 ID 300-9: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.791, -3.170, 0.001, 0.094 72.851, 0.429, 11.964, -30.9, 3.8s ID 301-11: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.809, -3.181, 0.002, 0.096 74.200, 0.408, 12.411, -31.6, 19.2s ID 302-13: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.874, -3.290, 0.001, 0.075 60.809, 0.602, 8.336, -25.1, 1.5s ID 303-14: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.881, -3.195, 0.010, 0.094 55.389, 0.670, 6.916, -22.5, 40.8s [best-energy-ok] ID 304-15: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.564, -3.245, 0.004, 0.068 ID 305-16: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.890, -3.292, 0.002, 0.070 57.630, 0.643, 7.487, -23.6, 1.7s ID 306-17: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.985, -3.283, 0.001, 0.088 3.505, 0.999, 0.028, 0.1, 4.7s [best-energy-ok] ID 307-18: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.859, -3.293, 0.001, 0.083 63.993, 0.560, 9.231, -26.6, 4.5s ID 308-19: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.773, -3.175, 0.001, 0.090 80.200, 0.308, 14.499, -34.5, 30.7s ID 309-20: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.557, -3.247, 0.005, 0.048 ID 310-22: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.809, -3.251, 0.002, 0.086 74.746, 0.399, 12.595, -31.8, 3.1s ID 311-25: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.887, -3.149, 0.008, 0.089 66.987, 0.517, 10.115, -28.0, 19.5s ID 312-26: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.881, -3.292, 0.002, 0.065 60.028, 0.612, 8.123, -24.7, 1.6s ID 313-27: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.852, -3.153, 0.017, 0.484 75.186, 0.392, 12.743, -32.0, 4.1s ID 314-30: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.864, -3.176, 0.005, 0.080 65.113, 0.544, 9.557, -27.1, 1.6s ID 315-31: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.895, -3.179, 0.004, 0.073 58.336, 0.634, 7.672, -23.9, 7.9s ID 316-32: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.846, -3.288, 0.001, 0.073 66.547, 0.524, 9.983, -27.8, 3.9s ID 317-33: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.948, -3.290, 0.002, 0.074 3.806, 0.998, 0.033, -0.0, 3.2s ID 318-35: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.867, -3.176, 0.011, 0.089 59.716, 0.616, 8.039, -24.6, 19.2s ID 319-36: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.907, -3.292, 0.002, 0.077 53.165, 0.696, 6.372, -21.5, 1.7s ID 320-38: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.815, -3.250, 0.002, 0.088 73.479, 0.419, 12.171, -31.2, 2.3s ID 321-39: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.955, -3.289, 0.002, 0.078 3.793, 0.998, 0.032, -0.0, 3.4s ID 322-40: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.575, -3.243, 0.004, 0.073 ID 323-41: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.971, -3.271, 0.001, 0.089 3.796, 0.998, 0.032, -0.0, 3.6s ID 324-42: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.735, -3.292, 0.001, 0.043 81.286, 0.289, 14.895, -35.1, 6.0s ID 325-43: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.649, -3.202, 0.000, 0.231 ID 326-44: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.838, -3.171, 0.004, 0.078 73.138, 0.425, 12.058, -31.0, 1.6s ID 327-46: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.892, -3.180, 0.004, 0.074 58.731, 0.629, 7.776, -24.1, 22.9s ID 328-47: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.901, -3.292, 0.002, 0.061 54.746, 0.678, 6.756, -22.2, 1.6s ID 329-49: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.913, -3.291, 0.002, 0.091 51.428, 0.716, 5.962, -20.7, 1.6s ID 330-50: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.886, -3.173, 0.005, 0.091 60.200, 0.610, 8.170, -24.8, 29.6s ID 331-51: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.898, -3.292, 0.002, 0.093 56.028, 0.662, 7.076, -22.8, 1.6s ID 332-52: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.902, -3.292, 0.002, 0.073 54.771, 0.677, 6.762, -22.2, 1.6s ID 333-53: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.879, -3.186, 0.009, 0.096 52.411, 0.705, 6.192, -21.1, 23.5s ID 334-55: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.987, -3.281, 0.001, 0.098 3.511, 0.999, 0.028, 0.1, 4.4s ID 335-58: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.985, -3.284, 0.001, 0.056 3.512, 0.999, 0.028, 0.1, 5.1s ID 336-59: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.760, -3.184, 0.000, 0.087 80.431, 0.304, 14.583, -34.6, 18.0s ID 337-60: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.987, -3.283, 0.001, 0.082 3.427, 0.999, 0.026, 0.1, 4.4s [best-energy-ok] ID 338-61: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.572, -3.246, 0.004, 0.088 ID 339-62: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.896, -3.290, 0.002, 0.098 55.841, 0.665, 7.029, -22.7, 2.3s ID 340-63: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.577, -3.241, 0.005, 0.075 ID 341-64: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.910, -3.290, 0.002, 0.097 51.999, 0.709, 6.095, -21.0, 1.6s ID 342-66: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.868, -3.200, 0.011, 0.087 62.370, 0.582, 8.769, -25.8, 15.2s ID 343-68: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.988, -3.279, 0.000, 0.086 3.515, 0.999, 0.028, 0.1, 4.3s ID 344-69: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.559, -3.246, 0.005, 0.066 ID 345-70: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.915, -3.275, 0.001, 0.118 51.547, 0.714, 5.990, -20.7, 3.9s ID 346-73: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.988, -3.281, 0.001, 0.096 3.515, 0.999, 0.028, 0.1, 3.5s ID 347-74: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.855, -3.011, 0.022, 0.071 58.549, 0.631, 7.728, -24.0, 12.8s ID 348-75: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.918, -3.290, 0.002, 0.069 50.097, 0.730, 5.658, -20.1, 1.6s ID 349-76: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.865, -3.181, 0.010, 0.090 60.292, 0.609, 8.194, -24.8, 26.0s ID 350-77: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.826, -3.173, 0.003, 0.080 69.763, 0.477, 10.971, -29.4, 13.8s ID 351-79: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.987, -3.283, 0.001, 0.090 3.429, 0.999, 0.027, 0.1, 4.6s ID 352-80: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.947, -3.290, 0.002, 0.085 3.801, 0.998, 0.033, -0.0, 3.3s ID 353-82: * 20 12 36 Cmc21 3.78 4a 4a 8b 4a , vol=717.5 ų 0.963, -3.287, 0.001, 0.086 3.543, 0.999, 0.028, 0.1, 4.5s Metrics: Wr=3.4275, R2=0.9987, Chi2=0.0265, score=0.1218, accepted=True, E=-3.2828, dE=0.0098 Early stop: excellent solution found. Final refinement results: Wr=3.4275, R2=0.9987, Chi2=0.0265 Best structure saved to 0510/cifs/Match_Rb2Se3_36.cif Accepted solution: spg=36, Wr=3.4275, R2=0.9987, Chi2=0.0265, score=0.1218, E=-3.2828, dE=0.0098, Good fit found early: spg=36, R2=0.9987, Chi2=0.0265, dE_global=0.0098. Stopping search after pair 8/33 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 20.9s 2) Structure inference: 1h 27m 58.8s Total: 1h 32m 19.7s Best solution: spg=36, Wr=3.4275, R2=0.9987, Chi2=0.0265, score=0.1218, E=-3.2828, dE=0.0098, Return best result in spg=36. Best inferred-SG score observed: 0.1218