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AlPr2Si_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAlPr2Si
Crystal Systemorthorhombic
Input SG38
Solved SG31
R20.9984
Chi20.0258
Rwp/Wr3.9539
Statusaccepted
Valid Structures202
Candidates1034
Total Time1h 2m 36.5s
Search Details
Phase 1 SGs135
Phase 2 Pairs402
Refined Structures75
Refine Failures10
Reached maximum structure limit and Stop further generation.
Log Preview
ID 130-4: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.679, -4.236, 0.027, 0.091 ID 131-5: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.786, -4.352, 0.001, 0.084 70.183, 0.481, 8.127, -29.0, 39.5s ID 132-9: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.785, -4.352, 0.001, 0.089 70.204, 0.481, 8.132, -29.0, 39.5s ID 133-11: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.596, -2.410, 0.218, 0.445 ID 134-13: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.486, -2.376, 0.227, 0.049 ID 135-14: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.583, -2.292, 0.222, 0.188 ID 136-18: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.355, -2.658, 0.182, 0.147 ID 137-20: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.676, -4.394, 0.021, 0.089 ID 138-23: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.427, -2.537, 0.192, 0.083 ID 139-27: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.346, -2.659, 0.183, 0.094 ID 140-29: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.786, -4.352, 0.001, 0.060 70.192, 0.481, 8.129, -29.0, 39.5s ID 141-30: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.675, -4.394, 0.021, 0.080 ID 142-31: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.364, -2.586, 0.169, 0.182 ID 143-32: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.506, -0.513, 0.046, 0.067 ID 144-36: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.586, -2.307, 0.230, 0.318 ID 145-38: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.331, -2.504, 0.263, 0.096 ID 146-40: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.676, -4.394, 0.020, 0.100 ID 147-41: * 8 8 18 P21212 5.28 2b 4c 2a , vol=211.8 ų 0.361, -2.571, 0.170, 0.423 [Pair 15/402] vol=211.8 ų, spg=65, dims= 4.506 11.445 4.106: 5 WP choices. WP #1: spg=65, count=1, dof=1, n_wps=3, wyckoff=[['2c'], ['4j'], ['2a']] ID 148-3: * 8 4 65 Cmmm 5.28 2c 4j 2a , vol=211.8 ų 0.648, -2.365, 0.165, 0.230 ID 149-4: * 8 4 65 Cmmm 5.28 2c 4j 2a , vol=211.8 ų 0.648, -2.365, 0.165, 0.230 ID 150-5: * 8 4 65 Cmmm 5.28 2c 4j 2a , vol=211.8 ų 0.705, -2.370, 0.139, 0.038 ID 151-6: * 8 4 65 Cmmm 5.28 2c 4j 2a , vol=211.8 ų 0.703, -4.379, 0.050, 0.023 ID 152-7: * 8 4 65 Cmmm 5.28 2c 4j 2a , vol=211.8 ų 0.703, -4.379, 0.050, 0.023 ID 153-8: * 8 4 65 Cmmm 5.28 2c 4j 2a , vol=211.8 ų 0.705, -2.370, 0.139, 0.038 ID 154-9: * 8 4 65 Cmmm 5.28 2c 4j 2a , vol=211.8 ų 0.702, -4.379, 0.050, 0.075 ID 155-10: * 8 4 65 Cmmm 5.28 2c 4j 2a , vol=211.8 ų 0.702, -4.379, 0.050, 0.075 WP #2: spg=65, count=1, dof=1, n_wps=3, wyckoff=[['2a'], ['4j'], ['2c']] ID 156-3: * 8 4 65 Cmmm 5.28 2a 4j 2c , vol=211.8 ų 0.731, -2.679, 0.117, 0.013 ID 157-4: * 8 4 65 Cmmm 5.28 2a 4j 2c , vol=211.8 ų 0.731, -2.679, 0.117, 0.013 ID 158-5: * 8 4 65 Cmmm 5.28 2a 4j 2c , vol=211.8 ų 0.734, -2.678, 0.115, 0.088 ID 159-6: * 8 4 65 Cmmm 5.28 2a 4j 2c , vol=211.8 ų 0.705, -4.267, 0.050, 0.027 ID 160-7: * 8 4 65 Cmmm 5.28 2a 4j 2c , vol=211.8 ų 0.705, -4.267, 0.050, 0.027 ID 161-8: * 8 4 65 Cmmm 5.28 2a 4j 2c , vol=211.8 ų 0.734, -2.678, 0.115, 0.088 ID 162-9: * 8 4 65 Cmmm 5.28 2a 4j 2c , vol=211.8 ų 0.705, -4.267, 0.051, 0.067 ID 163-10: * 8 4 65 Cmmm 5.28 2a 4j 2c , vol=211.8 ų 0.705, -4.267, 0.051, 0.067 WP #3: spg=65, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4j'], ['2b']] ID 164-3: * 8 4 65 Cmmm 5.28 2a 4j 2b , vol=211.8 ų 0.830, -4.384, 0.052, 0.012 62.556, 0.588, 6.456, -25.4, 27.7s ID 165-4: * 8 4 65 Cmmm 5.28 2a 4j 2b , vol=211.8 ų 0.830, -4.384, 0.052, 0.012 62.556, 0.588, 6.456, -25.4, 27.8s ID 166-5: * 8 4 65 Cmmm 5.28 2a 4j 2b , vol=211.8 ų 0.830, -4.384, 0.052, 0.012 62.556, 0.588, 6.456, -25.4, 28.2s ID 167-6: * 8 4 65 Cmmm 5.28 2a 4j 2b , vol=211.8 ų 0.843, -4.039, 0.059, 0.095 61.541, 0.601, 6.249, -25.0, 17.3s ID 168-7: * 8 4 65 Cmmm 5.28 2a 4j 2b , vol=211.8 ų 0.843, -4.039, 0.059, 0.095 61.541, 0.601, 6.249, -25.0, 17.1s ID 169-8: * 8 4 65 Cmmm 5.28 2a 4j 2b , vol=211.8 ų 0.830, -4.384, 0.052, 0.012 62.556, 0.588, 6.456, -25.4, 28.2s ID 170-9: * 8 4 65 Cmmm 5.28 2a 4j 2b , vol=211.8 ų 0.841, -4.039, 0.060, 0.011 61.459, 0.602, 6.232, -24.9, 27.5s ID 171-10: * 8 4 65 Cmmm 5.28 2a 4j 2b , vol=211.8 ų 0.841, -4.039, 0.060, 0.011 61.459, 0.602, 6.232, -24.9, 27.5s WP #4: spg=65, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4l'], ['2c']] WP #5: spg=65, count=2, dof=1, n_wps=3, wyckoff=[['2c'], ['4l'], ['2a']] [Pair 16/402] vol=211.8 ų, spg=31, dims= 4.106 11.445 4.506: 1 WP choices. WP #1: spg=31, count=16, dof=8, n_wps=4, wyckoff=[['2a'], ['2a', '2a'], ['2a']] ID 172-2: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.717, -4.960, 0.003, 0.077 81.302, 0.304, 10.906, -34.2, 2.7s [best-energy-ok] ID 173-7: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.722, -4.950, 0.000, 0.084 83.167, 0.271, 11.412, -35.1, 2.1s ID 174-11: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.683, -4.798, 0.004, 0.091 ID 175-16: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.827, -5.030, 0.006, 0.076 86.157, 0.218, 12.247, -36.6, 2.1s ID 176-18: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.700, -4.452, 0.050, 0.077 ID 177-19: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.318, -2.456, 0.225, 0.073 Refinement failed; continuing search without refined metrics. ID 178-20: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.778, -5.221, 0.001, 0.316 [refine-failed] ID 179-21: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.589, -4.832, 0.003, 0.099 ID 180-22: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.695, -4.453, 0.050, 0.079 ID 181-25: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.670, -4.528, 0.052, 0.076 Refinement failed; continuing search without refined metrics. ID 182-27: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.825, -4.529, 0.048, 0.072 [refine-failed] ID 183-28: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.787, -5.223, 0.003, 0.077 76.702, 0.380, 9.707, -32.1, 36.2s [best-energy-ok] ID 184-29: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.817, -4.917, 0.004, 0.079 86.273, 0.216, 12.280, -36.6, 7.2s ID 185-30: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.763, -4.845, 0.016, 0.084 77.309, 0.370, 9.861, -32.3, 2.8s ID 186-31: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.572, -4.874, 0.017, 0.079 ID 187-32: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.562, -4.867, 0.010, 0.070 ID 188-33: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.826, -5.029, 0.005, 0.080 85.975, 0.221, 12.195, -36.5, 2.7s ID 189-34: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.494, -4.461, 0.070, 0.079 ID 190-36: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.665, -4.528, 0.051, 0.088 ID 191-38: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.749, -4.888, 0.015, 0.096 89.920, 0.148, 13.340, -38.4, 21.3s ID 192-39: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.987, -5.259, 0.004, 0.087 3.954, 0.998, 0.026, -0.1, 5.1s [best-energy-ok] ID 193-41: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.681, -4.799, 0.002, 0.071 ID 194-42: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.859, -4.659, 0.027, 0.079 79.896, 0.328, 10.532, -33.6, 1.8s ID 195-45: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.828, -5.030, 0.006, 0.070 86.224, 0.217, 12.266, -36.6, 2.5s ID 196-47: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.825, -5.030, 0.005, 0.072 86.197, 0.217, 12.259, -36.6, 4.0s ID 197-49: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.858, -4.659, 0.030, 0.073 81.056, 0.308, 10.840, -34.1, 1.9s ID 198-50: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.767, -4.751, 0.040, 0.087 ID 199-52: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.822, -5.029, 0.004, 0.064 86.216, 0.217, 12.264, -36.6, 2.9s ID 200-53: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.679, -4.883, 0.008, 0.085 ID 201-55: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.561, -4.867, 0.009, 0.097 ID 202-59: * 8 11 31 Pmn21 5.28 2a 2a 2a 2a , vol=211.8 ų 0.777, -4.845, 0.018, 0.087 76.030, 0.391, 9.537, -31.7, 2.7s Metrics: Wr=3.9539, R2=0.9984, Chi2=0.0258, score=-0.0892, accepted=True, E=-5.2589, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.9539, R2=0.9984, Chi2=0.0258 Best structure saved to 0510/cifs/Match_AlPr2Si_31.cif Accepted solution: spg=31, Wr=3.9539, R2=0.9984, Chi2=0.0258, score=-0.0892, E=-5.2589, dE=0.0000, Good fit found early: spg=31, R2=0.9984, Chi2=0.0258, dE_global=0.0000. Stopping search after pair 16/402 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 29.0s 2) Structure inference: 49m 07.4s Total: 1h 2m 36.5s Best solution: spg=31, Wr=3.9539, R2=0.9984, Chi2=0.0258, score=-0.0892, E=-5.2589, dE=0.0000, Return best result in spg=31. Best inferred-SG score observed: -0.0892