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As3Rb2_69
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs3Rb2
Crystal Systemorthorhombic
Input SG69
Solved SG69
R20.9984
Chi20.021
Rwp/Wr3.9818
Statusaccepted
Valid Structures129
Candidates54
Total Time1h 26m 21.7s
Search Details
Phase 1 SGs52
Phase 2 Pairs47
Refined Structures84
Refine Failures27
Reached maximum structure limit and Stop further generation.
Log Preview
ID 69-30: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.781, -3.161, 0.006, 0.072 [refine-failed] Refinement failed; continuing search without refined metrics. ID 70-31: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.765, -3.148, 0.011, 0.285 [refine-failed] Refinement failed; continuing search without refined metrics. ID 71-33: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.794, -3.160, 0.007, 0.060 [refine-failed] Refinement failed; continuing search without refined metrics. ID 72-38: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.786, -3.161, 0.006, 0.054 [refine-failed] Refinement failed; continuing search without refined metrics. ID 73-40: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.820, -3.162, 0.009, 0.347 [refine-failed] [Pair 5/47] vol=1495.4 ų, spg=22, dims= 15.553 9.331 10.305: 1 WP choices. WP #1: spg=22, count=1, dof=5, n_wps=5, wyckoff=[['8i', '8h', '8g'], ['8h', '8g']] ID 74-9: * 40 8 22 F222 3.52 8i 8h 8g 8h 8g , vol=1495.4 ų 0.342, -2.486, 0.076, 0.098 ID 75-18: * 40 8 22 F222 3.52 8i 8h 8g 8h 8g , vol=1495.4 ų 0.344, -2.486, 0.076, 0.091 ID 76-24: * 40 8 22 F222 3.52 8i 8h 8g 8h 8g , vol=1495.4 ų 0.343, -2.486, 0.076, 0.078 ID 77-26: * 40 8 22 F222 3.52 8i 8h 8g 8h 8g , vol=1495.4 ų 0.343, -2.486, 0.076, 0.098 ID 78-31: * 40 8 22 F222 3.52 8i 8h 8g 8h 8g , vol=1495.4 ų 0.343, -2.486, 0.076, 0.116 ID 79-37: * 40 8 22 F222 3.52 8i 8h 8g 8h 8g , vol=1495.4 ų 0.343, -2.486, 0.076, 0.082 ID 80-44: * 40 8 22 F222 3.52 8i 8h 8g 8h 8g , vol=1495.4 ų 0.343, -2.486, 0.076, 0.049 ID 81-47: * 40 8 22 F222 3.52 8i 8h 8g 8h 8g , vol=1495.4 ų 0.346, -2.485, 0.076, 0.273 ID 82-49: * 40 8 22 F222 3.52 8i 8h 8g 8h 8g , vol=1495.4 ų 0.343, -2.486, 0.076, 0.064 [Pair 6/47] vol=1495.4 ų, spg=69, dims= 10.305 9.331 15.553: 1 WP choices. WP #1: spg=69, count=5, dof=4, n_wps=4, wyckoff=[['16n', '8i'], ['8h', '8f']] ID 83-3: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.874, -3.579, 0.003, 0.092 63.109, 0.586, 5.269, -25.4, 16.7s [best-energy-ok] ID 84-5: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.595, -2.960, 0.044, 0.082 ID 85-8: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.811, -3.472, 0.007, 0.139 64.948, 0.561, 5.581, -26.3, 8.4s ID 86-12: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.761, -3.465, 0.012, 0.091 75.638, 0.405, 7.569, -31.2, 30.1s ID 87-13: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.825, -3.354, 0.023, 0.435 66.248, 0.543, 5.806, -26.8, 7.5s ID 88-14: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.876, -3.579, 0.002, 0.083 62.507, 0.593, 5.169, -25.1, 6.5s [best-energy-ok] ID 89-15: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.810, -3.472, 0.007, 0.144 64.657, 0.565, 5.531, -26.1, 10.7s ID 90-19: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.881, -3.579, 0.002, 0.071 62.377, 0.595, 5.148, -25.1, 5.0s [best-energy-ok] ID 91-20: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.787, -3.435, 0.015, 0.196 64.440, 0.568, 5.494, -26.0, 4.4s ID 92-22: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.787, -3.441, 0.014, 0.170 63.996, 0.574, 5.418, -25.8, 6.0s ID 93-24: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.877, -3.579, 0.002, 0.096 63.044, 0.586, 5.258, -25.4, 5.2s ID 94-27: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.854, -3.567, 0.002, 0.337 64.770, 0.563, 5.550, -26.2, 5.1s ID 95-29: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.879, -3.578, 0.001, 0.131 62.185, 0.598, 5.116, -25.0, 4.7s [best-energy-ok] ID 96-31: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.785, -3.440, 0.014, 0.223 63.940, 0.575, 5.409, -25.8, 7.2s ID 97-38: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.593, -2.959, 0.044, 0.077 ID 98-39: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.816, -3.476, 0.007, 0.118 64.494, 0.567, 5.503, -26.0, 11.5s ID 99-40: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.836, -3.332, 0.025, 0.443 66.337, 0.542, 5.822, -26.9, 46.1s ID 100-43: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.875, -3.579, 0.002, 0.062 62.809, 0.589, 5.219, -25.3, 5.7s ID 101-45: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.880, -3.579, 0.002, 0.085 62.182, 0.598, 5.116, -25.0, 7.6s [best-energy-ok] ID 102-47: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.513, -2.787, 0.071, 0.093 Metrics: Wr=62.1821, R2=0.5976, Chi2=5.1155, score=-24.9995, accepted=False, E=-3.5790, dE=0.0001 Final refinement results: Wr=62.1821, R2=0.5976, Chi2=5.1155 Best structure saved to 0510/cifs/Match_As3Rb2_69.cif [Pair 7/47] vol=1495.4 ų, spg=69, dims= 9.331 10.305 15.553: 1 WP choices. WP #1: spg=69, count=5, dof=4, n_wps=4, wyckoff=[['16n', '8i'], ['8h', '8f']] ID 103-1: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.886, -3.477, 0.009, 0.174 3.983, 0.998, 0.021, -0.1, 9.2s ID 104-3: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.990, -3.588, 0.000, 0.059 3.984, 0.998, 0.021, -0.1, 3.8s [best-energy-ok] ID 105-5: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.752, -3.116, 0.020, 0.094 83.012, 0.283, 9.117, -34.6, 50.0s Refinement failed; continuing search without refined metrics. ID 106-10: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.874, -3.191, 0.014, 0.288 [refine-failed] ID 107-12: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.942, -3.475, 0.010, 0.058 14.509, 0.978, 0.279, -4.4, 28.6s Refinement failed; continuing search without refined metrics. ID 108-13: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.874, -3.401, 0.016, 0.314 [refine-failed] ID 109-14: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.990, -3.588, 0.000, 0.076 3.984, 0.998, 0.021, -0.1, 13.0s [best-energy-ok] ID 110-15: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.905, -3.491, 0.006, 0.135 4.002, 0.998, 0.021, -0.1, 9.8s Refinement failed; continuing search without refined metrics. ID 111-17: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.726, -3.116, 0.021, 0.084 [refine-failed] ID 112-19: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.911, -3.507, 0.004, 0.074 35.934, 0.866, 1.708, -13.4, 32.7s ID 113-20: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.878, -3.469, 0.011, 0.231 11.598, 0.986, 0.178, -3.2, 9.8s ID 114-22: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.883, -3.473, 0.010, 0.167 12.822, 0.983, 0.217, -3.7, 9.7s ID 115-23: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.908, -3.495, 0.005, 0.138 8.910, 0.992, 0.105, -2.1, 7.2s ID 116-24: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.990, -3.587, 0.000, 0.091 3.983, 0.998, 0.021, -0.1, 3.8s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 117-27: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.815, -3.160, 0.016, 0.075 [refine-failed] ID 118-29: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.820, -3.162, 0.021, 0.078 80.150, 0.331, 8.499, -33.3, 57.3s Refinement failed; continuing search without refined metrics. ID 119-30: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.952, -3.472, 0.007, 0.280 [refine-failed] ID 120-31: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.884, -3.475, 0.010, 0.167 16.070, 0.973, 0.342, -5.0, 23.5s Refinement failed; continuing search without refined metrics. ID 121-32: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.793, -3.163, 0.008, 0.098 [refine-failed] ID 122-33: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.913, -3.500, 0.003, 0.148 15.369, 0.975, 0.312, -4.7, 15.8s ID 123-38: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.748, -3.117, 0.019, 0.085 83.237, 0.279, 9.166, -34.7, 49.5s Refinement failed; continuing search without refined metrics. ID 124-40: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.876, -3.329, 0.017, 0.479 [refine-failed] ID 125-41: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.766, -3.222, 0.011, 0.095 82.291, 0.295, 8.959, -34.3, 30.5s ID 126-43: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.990, -3.587, 0.000, 0.085 3.983, 0.998, 0.021, -0.1, 3.8s ID 127-45: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.990, -3.588, 0.000, 0.099 3.982, 0.998, 0.021, -0.1, 4.2s [best-energy-ok] ID 128-47: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.594, -2.935, 0.057, 0.071 ID 129-48: * 40 7 69 Fmmm 3.52 16n 8i 8h 8f , vol=1495.4 ų 0.990, -3.587, 0.000, 0.114 3.982, 0.998, 0.021, -0.1, 4.1s [best-energy-ok] Metrics: Wr=3.9818, R2=0.9984, Chi2=0.0210, score=-0.0994, accepted=True, E=-3.5874, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=3.9818, R2=0.9984, Chi2=0.0210 Best structure saved to 0510/cifs/Match_As3Rb2_69.cif Accepted solution: spg=69, Wr=3.9818, R2=0.9984, Chi2=0.0210, score=-0.0994, E=-3.5874, dE=0.0007, Good fit found early: spg=69, R2=0.9984, Chi2=0.0210, dE_global=0.0007. Stopping search after pair 7/47 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 26.9s 2) Structure inference: 1h 21m 54.8s Total: 1h 26m 21.7s Best solution: spg=69, Wr=3.9818, R2=0.9984, Chi2=0.0210, score=-0.0994, E=-3.5874, dE=0.0007, Return best result in spg=69. Best inferred-SG score observed: -0.0994