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GaInSe2_108
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGaInSe2
Crystal Systemtetragonal
Input SG108
Solved SG108
R20.9986
Chi20.0334
Rwp/Wr3.6793
Statusaccepted
Valid Structures135
Candidates860
Total Time37m 20.8s
Search Details
Phase 1 SGs116
Phase 2 Pairs340
Refined Structures79
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
WP #1: spg=140, count=3, dof=1, n_wps=3, wyckoff=[['4b'], ['4c'], ['8h']] ID 66-3: * 16 3 140 I4/mcm 5.30 4b 4c 8h , vol=429.2 ų 0.679, -3.200, 0.015, 0.000 ID 67-4: * 16 3 140 I4/mcm 5.30 4b 4c 8h , vol=429.2 ų 0.679, -3.200, 0.015, 0.000 ID 68-5: * 16 3 140 I4/mcm 5.30 4b 4c 8h , vol=429.2 ų 0.940, -3.694, 0.009, 0.039 26.763, 0.925, 1.766, -9.7, 3.2s [best-energy-ok] ID 69-6: * 16 3 140 I4/mcm 5.30 4b 4c 8h , vol=429.2 ų 0.940, -3.694, 0.009, 0.039 26.763, 0.925, 1.766, -9.7, 2.8s ID 70-7: * 16 3 140 I4/mcm 5.30 4b 4c 8h , vol=429.2 ų 0.940, -3.694, 0.009, 0.039 26.763, 0.925, 1.766, -9.7, 3.6s ID 71-8: * 16 3 140 I4/mcm 5.30 4b 4c 8h , vol=429.2 ų 0.940, -3.694, 0.009, 0.039 26.763, 0.925, 1.766, -9.7, 2.9s [best-energy-ok] Metrics: Wr=26.7632, R2=0.9248, Chi2=1.7658, score=-9.6712, accepted=False, E=-3.6942, dE=0.0000 Final refinement results: Wr=26.7632, R2=0.9248, Chi2=1.7658 Best structure saved to 0510/cifs/Match_GaInSe2_140.cif WP #2: spg=140, count=3, dof=1, n_wps=3, wyckoff=[['4c'], ['4b'], ['8h']] ID 72-3: * 16 3 140 I4/mcm 5.30 4c 4b 8h , vol=429.2 ų 0.652, -3.254, 0.018, 0.000 ID 73-4: * 16 3 140 I4/mcm 5.30 4c 4b 8h , vol=429.2 ų 0.652, -3.254, 0.018, 0.000 ID 74-5: * 16 3 140 I4/mcm 5.30 4c 4b 8h , vol=429.2 ų 0.906, -3.546, 0.007, 0.007 35.156, 0.870, 3.047, -13.4, 13.5s ID 75-6: * 16 3 140 I4/mcm 5.30 4c 4b 8h , vol=429.2 ų 0.906, -3.546, 0.007, 0.007 35.156, 0.870, 3.047, -13.4, 13.7s ID 76-7: * 16 3 140 I4/mcm 5.30 4c 4b 8h , vol=429.2 ų 0.906, -3.546, 0.007, 0.007 35.156, 0.870, 3.047, -13.4, 13.9s ID 77-8: * 16 3 140 I4/mcm 5.30 4c 4b 8h , vol=429.2 ų 0.906, -3.546, 0.007, 0.007 35.156, 0.870, 3.047, -13.4, 14.6s WP #3: spg=140, count=4, dof=1, n_wps=3, wyckoff=[['4b'], ['4a'], ['8h']] ID 78-3: * 16 3 140 I4/mcm 5.30 4b 4a 8h , vol=429.2 ų 0.474, -3.143, 0.028, 0.000 ID 79-4: * 16 3 140 I4/mcm 5.30 4b 4a 8h , vol=429.2 ų 0.474, -3.143, 0.028, 0.000 ID 80-5: * 16 3 140 I4/mcm 5.30 4b 4a 8h , vol=429.2 ų 0.804, -3.681, 0.000, 0.037 60.759, 0.612, 9.101, -25.2, 1.9s [best-energy-ok] ID 81-6: * 16 3 140 I4/mcm 5.30 4b 4a 8h , vol=429.2 ų 0.804, -3.681, 0.000, 0.037 60.759, 0.612, 9.101, -25.2, 1.4s ID 82-7: * 16 3 140 I4/mcm 5.30 4b 4a 8h , vol=429.2 ų 0.804, -3.681, 0.000, 0.037 60.759, 0.612, 9.101, -25.2, 1.4s ID 83-8: * 16 3 140 I4/mcm 5.30 4b 4a 8h , vol=429.2 ų 0.804, -3.681, 0.000, 0.037 60.759, 0.612, 9.101, -25.2, 1.6s Metrics: Wr=60.7590, R2=0.6125, Chi2=9.1009, score=-25.2051, accepted=False, E=-3.6811, dE=0.0130 WP #4: spg=140, count=4, dof=1, n_wps=3, wyckoff=[['4a'], ['4b'], ['8h']] ID 84-3: * 16 3 140 I4/mcm 5.30 4a 4b 8h , vol=429.2 ų 0.474, -3.143, 0.028, 0.000 ID 85-4: * 16 3 140 I4/mcm 5.30 4a 4b 8h , vol=429.2 ų 0.474, -3.143, 0.028, 0.000 ID 86-5: * 16 3 140 I4/mcm 5.30 4a 4b 8h , vol=429.2 ų 0.759, -3.468, 0.001, 0.025 70.024, 0.485, 12.088, -29.7, 1.2s ID 87-6: * 16 3 140 I4/mcm 5.30 4a 4b 8h , vol=429.2 ų 0.759, -3.468, 0.001, 0.025 70.024, 0.485, 12.088, -29.7, 1.4s ID 88-7: * 16 3 140 I4/mcm 5.30 4a 4b 8h , vol=429.2 ų 0.759, -3.468, 0.001, 0.025 70.024, 0.485, 12.088, -29.7, 1.1s ID 89-8: * 16 3 140 I4/mcm 5.30 4a 4b 8h , vol=429.2 ų 0.759, -3.468, 0.001, 0.025 70.024, 0.485, 12.088, -29.7, 1.2s WP #5: spg=140, count=5, dof=1, n_wps=3, wyckoff=[['4a'], ['4d'], ['8h']] ID 90-3: * 16 3 140 I4/mcm 5.30 4a 4d 8h , vol=429.2 ų 0.679, -3.200, 0.015, 0.000 ID 91-4: * 16 3 140 I4/mcm 5.30 4a 4d 8h , vol=429.2 ų 0.679, -3.200, 0.015, 0.000 WP #6: spg=140, count=5, dof=1, n_wps=3, wyckoff=[['4d'], ['4a'], ['8h']] ID 92-3: * 16 3 140 I4/mcm 5.30 4d 4a 8h , vol=429.2 ų 0.652, -3.254, 0.018, 0.000 ID 93-4: * 16 3 140 I4/mcm 5.30 4d 4a 8h , vol=429.2 ų 0.652, -3.254, 0.018, 0.000 ID 94-5: * 16 3 140 I4/mcm 5.30 4d 4a 8h , vol=429.2 ų 0.799, -3.330, 0.006, 0.087 61.862, 0.598, 9.434, -25.7, 2.1s ID 95-6: * 16 3 140 I4/mcm 5.30 4d 4a 8h , vol=429.2 ų 0.799, -3.330, 0.006, 0.087 61.862, 0.598, 9.434, -25.7, 1.8s ID 96-7: * 16 3 140 I4/mcm 5.30 4d 4a 8h , vol=429.2 ų 0.799, -3.330, 0.006, 0.087 61.862, 0.598, 9.434, -25.7, 1.9s ID 97-8: * 16 3 140 I4/mcm 5.30 4d 4a 8h , vol=429.2 ų 0.799, -3.330, 0.006, 0.087 61.862, 0.598, 9.434, -25.7, 1.8s [Pair 9/340] vol=429.2 ų, spg=108, dims= 8.244 6.316: 2 WP choices. WP #1: spg=108, count=2, dof=4, n_wps=3, wyckoff=[['4a'], ['4b'], ['8c']] ID 98-1: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.905, -3.546, 0.006, 0.035 22.117, 0.949, 1.206, -7.7, 16.4s ID 99-3: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.907, -3.546, 0.008, 0.053 70.357, 0.480, 12.203, -29.9, 12.4s ID 100-4: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.640, -3.275, 0.007, 0.097 ID 101-5: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.674, -3.279, 0.007, 0.090 ID 102-6: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.909, -3.545, 0.007, 0.064 25.023, 0.934, 1.544, -8.9, 20.2s ID 103-8: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.695, -3.280, 0.012, 0.087 ID 104-9: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.909, -3.545, 0.007, 0.064 25.023, 0.934, 1.544, -8.9, 12.7s ID 105-10: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.674, -3.279, 0.007, 0.090 ID 106-12: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.909, -3.545, 0.007, 0.064 22.116, 0.949, 1.206, -7.7, 13.7s ID 107-14: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.907, -3.546, 0.008, 0.053 70.357, 0.480, 12.203, -29.9, 12.6s ID 108-15: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.695, -3.280, 0.012, 0.087 ID 109-18: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.907, -3.546, 0.008, 0.053 69.191, 0.497, 11.802, -29.3, 12.6s ID 110-19: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.691, -3.280, 0.012, 0.072 ID 111-20: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.604, -3.270, 0.001, 0.031 ID 112-22: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.674, -3.279, 0.007, 0.090 ID 113-23: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.604, -3.270, 0.001, 0.031 ID 114-24: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.691, -3.280, 0.012, 0.072 ID 115-25: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.604, -3.270, 0.001, 0.000 ID 116-26: * 16 6 108 I4cm 5.30 4a 4b 8c , vol=429.2 ų 0.907, -3.546, 0.008, 0.053 70.357, 0.480, 12.203, -29.9, 12.5s WP #2: spg=108, count=2, dof=4, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 117-1: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.872, -3.686, 0.002, 0.089 3.831, 0.998, 0.036, -0.0, 2.8s [best-energy-ok] ID 118-3: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.966, -3.693, 0.004, 0.071 3.683, 0.999, 0.033, 0.0, 3.0s [best-energy-ok] ID 119-4: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.640, -3.275, 0.007, 0.097 ID 120-5: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.948, -3.694, 0.009, 0.056 7.129, 0.995, 0.125, -1.4, 2.4s ID 121-6: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.860, -3.340, 0.010, 0.067 56.247, 0.668, 7.799, -23.1, 1.2s ID 122-8: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.695, -3.280, 0.012, 0.087 ID 123-9: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.860, -3.340, 0.010, 0.067 56.247, 0.668, 7.799, -23.1, 1.3s ID 124-10: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.948, -3.694, 0.009, 0.056 7.129, 0.995, 0.125, -1.4, 2.7s ID 125-12: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.860, -3.340, 0.010, 0.067 56.704, 0.662, 7.927, -23.3, 1.4s ID 126-14: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.966, -3.693, 0.004, 0.071 3.683, 0.999, 0.033, 0.0, 3.4s [best-energy-ok] ID 127-15: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.695, -3.280, 0.012, 0.087 ID 128-18: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.966, -3.693, 0.004, 0.071 3.713, 0.999, 0.034, 0.0, 3.2s ID 129-19: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.691, -3.280, 0.012, 0.072 ID 130-20: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.781, -3.325, 0.021, 0.024 74.624, 0.415, 13.728, -32.0, 1.3s ID 131-22: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.948, -3.694, 0.009, 0.056 7.129, 0.995, 0.125, -1.4, 2.5s ID 132-23: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.781, -3.325, 0.021, 0.024 74.624, 0.415, 13.728, -32.0, 1.4s ID 133-24: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.691, -3.280, 0.012, 0.072 ID 134-25: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.604, -3.270, 0.001, 0.000 ID 135-26: * 16 6 108 I4cm 5.30 4b 4a 8c , vol=429.2 ų 0.966, -3.693, 0.004, 0.071 3.679, 0.999, 0.033, 0.0, 2.7s [best-energy-ok] Metrics: Wr=3.6793, R2=0.9986, Chi2=0.0334, score=0.0195, accepted=True, E=-3.6929, dE=0.0014 Early stop: excellent solution found. Final refinement results: Wr=3.6793, R2=0.9986, Chi2=0.0334 Best structure saved to 0510/cifs/Match_GaInSe2_108.cif Accepted solution: spg=108, Wr=3.6793, R2=0.9986, Chi2=0.0334, score=0.0195, E=-3.6929, dE=0.0014, Good fit found early: spg=108, R2=0.9986, Chi2=0.0334, dE_global=0.0014. Stopping search after pair 9/340 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 34.5s 2) Structure inference: 28m 46.3s Total: 37m 20.8s Best solution: spg=108, Wr=3.6793, R2=0.9986, Chi2=0.0334, score=0.0195, E=-3.6929, dE=0.0014, Return best result in spg=108. Best inferred-SG score observed: 0.0195