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AlHf2Si_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAlHf2Si
Crystal Systemorthorhombic
Input SG38
Solved SG31
R20.9989
Chi20.0196
Rwp/Wr3.2897
Statusaccepted
Valid Structures180
Candidates1624
Total Time1h 40m 42.9s
Search Details
Phase 1 SGs154
Phase 2 Pairs616
Refined Structures32
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 107-4: * 8 7 38 Amm2 9.37 2b 4e 2a , vol=146.1 ų 0.638, -6.545, 0.175, 0.061 ID 108-8: * 8 7 38 Amm2 9.37 2b 4e 2a , vol=146.1 ų 0.638, -6.544, 0.175, 0.087 ID 109-9: * 8 7 38 Amm2 9.37 2b 4e 2a , vol=146.1 ų 0.741, -5.518, 0.265, 0.044 ID 110-10: * 8 7 38 Amm2 9.37 2b 4e 2a , vol=146.1 ų 0.638, -6.545, 0.174, 0.052 ID 111-11: * 8 7 38 Amm2 9.37 2b 4e 2a , vol=146.1 ų 0.638, -6.545, 0.175, 0.093 ID 112-13: * 8 7 38 Amm2 9.37 2b 4e 2a , vol=146.1 ų 0.638, -6.545, 0.175, 0.093 ID 113-15: * 8 7 38 Amm2 9.37 2b 4e 2a , vol=146.1 ų 0.638, -6.545, 0.174, 0.073 ID 114-17: * 8 7 38 Amm2 9.37 2b 4e 2a , vol=146.1 ų 0.638, -6.545, 0.175, 0.066 ID 115-18: * 8 7 38 Amm2 9.37 2b 4e 2a , vol=146.1 ų 0.638, -6.545, 0.175, 0.097 ID 116-19: * 8 7 38 Amm2 9.37 2b 4e 2a , vol=146.1 ų 0.638, -6.545, 0.174, 0.052 WP #3: spg=38, count=9, dof=4, n_wps=4, wyckoff=[['2b'], ['2b', '2a'], ['2a']] [Pair 17/616] vol=146.1 ų, spg=12, dims= 10.090 3.783 3.828 89.970: 4 WP choices. WP #1: spg=12, count=3, dof=2, n_wps=3, wyckoff=[['2d'], ['4i'], ['2b']] ID 117-3: * 8 6 12 C2/m 9.37 2d 4i 2b , vol=146.1 ų 0.920, -6.490, 0.175, 0.062 20.961, 0.954, 0.794, -7.1, 15.9s ID 118-5: * 8 6 12 C2/m 9.37 2d 4i 2b , vol=146.1 ų 0.927, -6.487, 0.177, 0.251 21.596, 0.952, 0.843, -7.4, 20.7s ID 119-6: * 8 6 12 C2/m 9.37 2d 4i 2b , vol=146.1 ų 0.921, -6.489, 0.175, 0.066 22.916, 0.945, 0.949, -7.9, 55.0s ID 120-7: * 8 6 12 C2/m 9.37 2d 4i 2b , vol=146.1 ų 0.732, -5.945, 0.247, 0.082 ID 121-8: * 8 6 12 C2/m 9.37 2d 4i 2b , vol=146.1 ų 0.927, -6.488, 0.177, 0.249 21.455, 0.952, 0.832, -7.3, 5.9s ID 122-9: * 8 6 12 C2/m 9.37 2d 4i 2b , vol=146.1 ų 0.927, -6.488, 0.177, 0.249 21.455, 0.952, 0.832, -7.3, 5.8s ID 123-10: * 8 6 12 C2/m 9.37 2d 4i 2b , vol=146.1 ų 0.732, -5.945, 0.247, 0.082 ID 124-11: * 8 6 12 C2/m 9.37 2d 4i 2b , vol=146.1 ų 0.920, -6.489, 0.175, 0.062 23.426, 0.943, 0.992, -8.2, 39.9s Refinement failed; continuing search without refined metrics. ID 125-12: * 8 6 12 C2/m 9.37 2d 4i 2b , vol=146.1 ų 0.922, -6.490, 0.175, 0.023 [refine-failed] WP #2: spg=12, count=4, dof=2, n_wps=3, wyckoff=[['2b'], ['4i'], ['2a']] ID 126-12: * 8 6 12 C2/m 9.37 2b 4i 2a , vol=146.1 ų 0.728, -5.815, 0.255, 0.072 WP #3: spg=12, count=13, dof=2, n_wps=3, wyckoff=[['2d'], ['4i'], ['2a']] ID 127-3: * 8 6 12 C2/m 9.37 2d 4i 2a , vol=146.1 ų 0.715, -7.057, 0.046, 0.091 ID 128-4: * 8 6 12 C2/m 9.37 2d 4i 2a , vol=146.1 ų 0.635, -6.413, 0.150, 0.099 ID 129-5: * 8 6 12 C2/m 9.37 2d 4i 2a , vol=146.1 ų 0.771, 1.991, 0.104, 0.063 ID 130-6: * 8 6 12 C2/m 9.37 2d 4i 2a , vol=146.1 ų 0.670, -6.550, 0.166, 0.087 ID 131-7: * 8 6 12 C2/m 9.37 2d 4i 2a , vol=146.1 ų 0.636, -4.311, 0.235, 0.065 ID 132-8: * 8 6 12 C2/m 9.37 2d 4i 2a , vol=146.1 ų 0.770, 1.990, 0.104, 0.080 ID 133-9: * 8 6 12 C2/m 9.37 2d 4i 2a , vol=146.1 ų 0.770, 1.990, 0.104, 0.080 ID 134-10: * 8 6 12 C2/m 9.37 2d 4i 2a , vol=146.1 ų 0.636, -4.311, 0.235, 0.065 ID 135-11: * 8 6 12 C2/m 9.37 2d 4i 2a , vol=146.1 ų 0.715, -7.059, 0.046, 0.091 ID 136-12: * 8 6 12 C2/m 9.37 2d 4i 2a , vol=146.1 ų 0.714, -7.058, 0.045, 0.071 ID 137-13: * 8 6 12 C2/m 9.37 2d 4i 2a , vol=146.1 ų 0.635, -6.413, 0.150, 0.099 WP #4: spg=12, count=1, dof=1, n_wps=3, wyckoff=[['2a'], ['4g'], ['2b']] [Pair 18/616] vol=146.1 ų, spg=31, dims= 3.781 10.090 3.829: 1 WP choices. WP #1: spg=31, count=16, dof=8, n_wps=4, wyckoff=[['2a'], ['2a', '2a'], ['2a']] ID 138-1: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.487, -7.350, 0.024, 0.093 ID 139-3: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.495, -6.756, 0.140, 0.062 ID 140-5: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.704, -7.696, 0.013, 0.066 85.608, 0.239, 13.250, -36.5, 9.0s [best-energy-ok] ID 141-6: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.532, -7.482, 0.019, 0.094 ID 142-8: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.492, -7.222, 0.070, 0.092 ID 143-11: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.623, -7.398, 0.074, 0.081 ID 144-12: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.975, -7.849, 0.003, 0.064 78.294, 0.364, 11.083, -33.0, 3.3s [best-energy-ok] ID 145-13: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.764, -6.810, 0.106, 0.076 ID 146-14: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.519, -7.471, 0.017, 0.077 ID 147-15: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.494, -7.222, 0.071, 0.076 ID 148-16: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.828, -7.160, 0.069, 0.083 71.581, 0.468, 9.264, -29.8, 1.5s ID 149-18: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.581, -7.533, 0.002, 0.074 ID 150-19: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.580, -7.533, 0.002, 0.088 ID 151-20: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.521, -7.319, 0.040, 0.093 ID 152-21: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.627, -7.659, 0.023, 0.090 ID 153-22: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.492, -6.754, 0.140, 0.096 ID 154-24: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.581, -7.533, 0.003, 0.042 ID 155-25: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.827, -7.071, 0.130, 0.066 62.152, 0.599, 6.984, -25.4, 14.9s ID 156-26: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.988, -7.851, 0.002, 0.061 3.290, 0.999, 0.020, 0.2, 3.5s [best-energy-ok] ID 157-27: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.517, -6.591, 0.184, 0.094 ID 158-28: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.616, -7.409, 0.071, 0.085 ID 159-29: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.817, -7.321, 0.019, 0.096 84.406, 0.261, 12.881, -35.9, 13.0s ID 160-30: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.709, -7.087, 0.085, 0.098 ID 161-31: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.613, -7.409, 0.070, 0.063 ID 162-32: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.573, -7.378, 0.073, 0.054 ID 163-34: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.568, -7.705, 0.017, 0.079 ID 164-35: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.618, -7.409, 0.071, 0.077 ID 165-36: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.582, -7.533, 0.003, 0.082 ID 166-37: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.712, -7.443, 0.034, 0.059 82.817, 0.288, 12.400, -35.2, 1.3s ID 167-38: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.626, -7.398, 0.073, 0.094 ID 168-39: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.877, -7.360, 0.014, 0.080 83.279, 0.280, 12.539, -35.4, 5.1s ID 169-41: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.771, -6.956, 0.106, 0.074 ID 170-42: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.871, -7.567, 0.014, 0.079 83.039, 0.284, 12.467, -35.3, 4.9s ID 171-43: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.617, -7.409, 0.071, 0.092 ID 172-44: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.590, -7.373, 0.077, 0.064 ID 173-45: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.567, -7.705, 0.016, 0.094 ID 174-46: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.518, -6.591, 0.185, 0.073 ID 175-47: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.826, -7.158, 0.068, 0.068 73.010, 0.447, 9.637, -30.5, 1.5s ID 176-48: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.975, -7.849, 0.002, 0.081 77.627, 0.375, 10.895, -32.7, 8.4s ID 177-49: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.769, -6.956, 0.104, 0.060 ID 178-50: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.776, -7.289, 0.136, 0.078 ID 179-51: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.497, -6.756, 0.139, 0.079 ID 180-52: * 8 11 31 Pmn21 9.37 2a 2a 2a 2a , vol=146.1 ų 0.495, -6.756, 0.141, 0.086 Metrics: Wr=3.2897, R2=0.9989, Chi2=0.0196, score=0.1785, accepted=True, E=-7.8512, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.2897, R2=0.9989, Chi2=0.0196 Best structure saved to 0510/cifs/Match_AlHf2Si_31.cif Accepted solution: spg=31, Wr=3.2897, R2=0.9989, Chi2=0.0196, score=0.1785, E=-7.8512, dE=0.0000, Good fit found early: spg=31, R2=0.9989, Chi2=0.0196, dE_global=0.0000. Stopping search after pair 18/616 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 11.3s 2) Structure inference: 1h 28m 31.6s Total: 1h 40m 42.9s Best solution: spg=31, Wr=3.2897, R2=0.9989, Chi2=0.0196, score=0.1785, E=-7.8512, dE=0.0000, Return best result in spg=31. Best inferred-SG score observed: 0.1785