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RbSe_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaRbSe
Crystal Systemhexagonal
Input SG189
Solved SG189
R20.9989
Chi20.0213
Rwp/Wr3.2595
Statusaccepted
Valid Structures480
Candidates1024
Total Time1h 4m 05.1s
Search Details
Phase 1 SGs137
Phase 2 Pairs332
Refined Structures49
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 402-47: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.235, -2.484, 0.041, 0.080 ID 403-48: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.292, -2.450, 0.059, 0.063 ID 404-49: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.375, -2.901, 0.000, 0.094 ID 405-50: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.524, -2.386, 0.067, 0.083 ID 406-51: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.584, -2.407, 0.069, 0.058 ID 407-52: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.542, -2.439, 0.055, 0.073 ID 408-53: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.475, -2.441, 0.057, 0.090 ID 409-54: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.517, -2.420, 0.053, 0.090 ID 410-55: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.374, -2.901, 0.000, 0.079 ID 411-56: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.372, -2.901, 0.000, 0.070 ID 412-57: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.307, -2.427, 0.060, 0.088 ID 413-58: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.372, -2.901, 0.000, 0.083 ID 414-59: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.372, -2.902, 0.000, 0.084 ID 415-60: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.375, -2.901, 0.000, 0.075 ID 416-61: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.579, -2.405, 0.066, 0.091 ID 417-62: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.583, -2.408, 0.069, 0.056 ID 418-63: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.372, -2.902, 0.000, 0.078 ID 419-64: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.222, -2.484, 0.045, 0.095 ID 420-65: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.497, -2.447, 0.057, 0.094 ID 421-66: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.372, -2.902, 0.000, 0.061 ID 422-67: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.464, -2.448, 0.061, 0.064 ID 423-69: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.374, -2.902, 0.000, 0.089 ID 424-70: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.589, -2.408, 0.070, 0.070 ID 425-71: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.501, -2.520, 0.036, 0.072 ID 426-72: * 8 16 7 Pc 4.46 2a 2a 2a 2a , vol=244.8 ų 0.367, -2.450, 0.059, 0.095 [Pair 13/332] vol=489.4 ų, spg=147, dims= 9.420 6.369: 1 WP choices. WP #1: spg=147, count=1, dof=8, n_wps=6, wyckoff=[['6g', '2d', '1a'], ['6g', '2d', '1b']] ID 427-2: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.567, -2.275, 0.142, 0.236 ID 428-4: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.777, -2.842, 0.049, 0.091 74.362, 0.429, 11.065, -31.3, 4.4s ID 429-5: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.811, -2.674, 0.041, 0.066 70.576, 0.486, 9.967, -29.5, 4.9s ID 430-6: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.808, -2.881, 0.046, 0.051 67.604, 0.528, 9.145, -28.1, 2.9s ID 431-7: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.678, -2.554, 0.056, 0.086 ID 432-9: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.807, -2.880, 0.047, 0.069 69.801, 0.497, 9.749, -29.1, 2.0s ID 433-10: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.772, -2.863, 0.050, 0.069 72.574, 0.457, 10.539, -30.5, 6.2s ID 434-11: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.787, -2.847, 0.048, 0.087 72.380, 0.460, 10.483, -30.4, 5.6s ID 435-12: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.811, -2.672, 0.042, 0.089 71.239, 0.476, 10.155, -29.8, 6.8s ID 436-13: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.771, -2.857, 0.051, 0.161 73.158, 0.448, 10.710, -30.7, 4.4s ID 437-14: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.752, -2.864, 0.051, 0.068 76.214, 0.401, 11.623, -32.2, 4.2s ID 438-15: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.794, -2.848, 0.048, 0.095 70.784, 0.483, 10.026, -29.6, 6.4s ID 439-18: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.806, -2.847, 0.046, 0.099 70.004, 0.494, 9.806, -29.2, 3.9s ID 440-19: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.760, -2.864, 0.050, 0.078 74.244, 0.431, 11.030, -31.3, 6.8s ID 441-20: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.806, -2.848, 0.047, 0.097 70.267, 0.491, 9.880, -29.3, 5.0s ID 442-23: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.782, -2.862, 0.050, 0.093 71.081, 0.479, 10.110, -29.7, 6.3s ID 443-24: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.808, -2.882, 0.046, 0.071 67.306, 0.533, 9.065, -27.9, 2.8s ID 444-25: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.796, -2.848, 0.048, 0.064 70.317, 0.490, 9.894, -29.4, 6.7s ID 445-26: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.493, -2.486, 0.079, 0.082 ID 446-28: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.736, -2.861, 0.052, 0.094 77.711, 0.377, 12.084, -32.9, 8.2s ID 447-29: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.827, -2.613, 0.047, 0.069 65.936, 0.551, 8.700, -27.3, 2.6s ID 448-31: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.746, -2.864, 0.051, 0.099 76.170, 0.401, 11.610, -32.2, 4.8s ID 449-32: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.805, -2.848, 0.047, 0.091 70.021, 0.494, 9.811, -29.2, 5.2s ID 450-33: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.262, 0.610, 0.296, 0.086 ID 451-35: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.762, -2.864, 0.051, 0.092 74.238, 0.431, 11.028, -31.3, 6.4s ID 452-36: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.809, -2.880, 0.046, 0.091 67.626, 0.528, 9.151, -28.1, 3.1s ID 453-38: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.746, -2.864, 0.051, 0.071 76.297, 0.399, 11.649, -32.2, 5.7s ID 454-39: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.809, -2.880, 0.046, 0.093 67.491, 0.530, 9.115, -28.0, 3.0s ID 455-41: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.808, -2.880, 0.046, 0.090 67.464, 0.530, 9.107, -28.0, 3.0s ID 456-42: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.772, -2.864, 0.050, 0.092 72.575, 0.457, 10.540, -30.5, 6.9s ID 457-43: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.781, -2.861, 0.050, 0.080 71.105, 0.478, 10.117, -29.7, 6.1s ID 458-47: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.776, -2.863, 0.050, 0.084 71.978, 0.465, 10.367, -30.2, 6.3s ID 459-49: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.813, -2.672, 0.041, 0.069 69.074, 0.508, 9.547, -28.8, 3.4s ID 460-50: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.763, -2.863, 0.050, 0.087 73.650, 0.440, 10.854, -31.0, 11.9s ID 461-52: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.678, -2.554, 0.056, 0.088 ID 462-53: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.794, -2.846, 0.048, 0.068 71.795, 0.468, 10.314, -30.1, 4.7s ID 463-54: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.776, -2.863, 0.049, 0.076 71.832, 0.468, 10.325, -30.1, 6.2s ID 464-56: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.740, -2.863, 0.051, 0.086 76.952, 0.389, 11.849, -32.6, 9.5s ID 465-57: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.779, -2.863, 0.050, 0.083 71.422, 0.474, 10.207, -29.9, 6.2s ID 466-58: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.799, -2.849, 0.047, 0.043 70.214, 0.491, 9.865, -29.3, 5.3s ID 467-59: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.235, -2.559, 0.087, 0.080 ID 468-60: * 18 10 147 P-3 5.02 6g 2d 1a 6g 2d 1b , vol=489.4 ų 0.807, -2.879, 0.046, 0.073 67.776, 0.526, 9.192, -28.2, 3.0s [Pair 14/332] vol=489.4 ų, spg=189, dims= 9.420 6.369: 2 WP choices. WP #1: spg=189, count=15, dof=4, n_wps=4, wyckoff=[['3g', '3f'], ['4h', '2e']] ID 469-5: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.781, -3.017, 0.001, 0.095 71.986, 0.465, 10.369, -30.2, 34.5s [best-energy-ok] ID 470-6: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.977, -3.134, 0.001, 0.038 3.279, 0.999, 0.022, 0.2, 3.1s [best-energy-ok] ID 471-8: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.977, -3.135, 0.000, 0.025 16.396, 0.972, 0.538, -5.2, 2.0s ID 472-10: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.810, -2.963, 0.002, 0.096 65.887, 0.552, 8.687, -27.3, 17.9s ID 473-12: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.745, -3.038, 0.003, 0.169 78.170, 0.370, 12.227, -33.2, 17.1s ID 474-15: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.824, -3.076, 0.002, 0.318 66.290, 0.547, 8.793, -27.5, 12.2s ID 475-19: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.990, -3.154, 0.001, 0.088 3.259, 0.999, 0.021, 0.2, 2.6s [best-energy-ok] ID 476-20: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.989, -3.154, 0.001, 0.077 3.299, 0.999, 0.022, 0.2, 3.0s ID 477-22: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.759, -3.030, 0.002, 0.144 76.916, 0.390, 11.838, -32.5, 17.8s ID 478-24: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.977, -3.134, 0.000, 0.068 3.327, 0.999, 0.022, 0.2, 2.8s ID 479-29: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.811, -2.961, 0.003, 0.099 66.280, 0.547, 8.790, -27.4, 12.5s ID 480-30: * 12 6 189 P-62m 3.35 3g 3f 4h 2e , vol=489.4 ų 0.811, -2.962, 0.003, 0.041 65.276, 0.560, 8.526, -27.0, 18.0s Metrics: Wr=3.2595, R2=0.9989, Chi2=0.0213, score=0.1903, accepted=True, E=-3.1538, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.2595, R2=0.9989, Chi2=0.0213 Best structure saved to 0510/cifs/Match_RbSe_189.cif Accepted solution: spg=189, Wr=3.2595, R2=0.9989, Chi2=0.0213, score=0.1903, E=-3.1538, dE=0.0001, Good fit found early: spg=189, R2=0.9989, Chi2=0.0213, dE_global=0.0001. Stopping search after pair 14/332 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 35.8s 2) Structure inference: 54m 29.3s Total: 1h 4m 05.1s Best solution: spg=189, Wr=3.2595, R2=0.9989, Chi2=0.0213, score=0.1903, E=-3.1538, dE=0.0001, Return best result in spg=189. Best inferred-SG score observed: 0.1903