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CsF6I2PPb_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCsF6I2PPb
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9989
Chi20.032
Rwp/Wr3.1716
Statusaccepted
Valid Structures141
Candidates19
Total Time31m 48.1s
Search Details
Phase 1 SGs104
Phase 2 Pairs2
Refined Structures97
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 62-13: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.764, -3.281, 0.005, 0.077 85.743, 0.222, 23.391, -38.6, 9.6s [best-energy-ok] ID 63-14: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.764, -3.281, 0.005, 0.066 85.748, 0.222, 23.393, -38.6, 9.6s ID 64-15: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.005, 0.052 85.771, 0.221, 23.406, -38.7, 9.4s ID 65-20: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.005, 0.081 85.806, 0.221, 23.425, -38.7, 9.5s ID 66-21: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.005, 0.028 85.772, 0.221, 23.407, -38.7, 9.4s ID 67-22: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.764, -3.281, 0.005, 0.066 85.748, 0.222, 23.393, -38.6, 9.5s ID 68-23: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.764, -3.281, 0.005, 0.066 85.748, 0.222, 23.393, -38.6, 9.6s ID 69-27: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.005, 0.081 85.806, 0.221, 23.425, -38.7, 9.6s ID 70-28: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.005, 0.046 85.774, 0.221, 23.407, -38.7, 9.4s ID 71-29: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.764, -3.281, 0.005, 0.077 85.743, 0.222, 23.391, -38.6, 9.8s ID 72-30: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.005, 0.052 85.771, 0.221, 23.406, -38.7, 9.5s ID 73-31: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.004, 0.171 85.790, 0.221, 23.416, -38.7, 9.8s ID 74-32: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.005, 0.061 85.789, 0.221, 23.416, -38.7, 9.6s ID 75-35: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.004, 0.094 85.772, 0.221, 23.406, -38.7, 9.6s ID 76-36: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.004, 0.094 85.772, 0.221, 23.406, -38.7, 9.7s ID 77-37: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.005, 0.061 85.789, 0.221, 23.416, -38.7, 9.7s ID 78-38: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.004, 0.171 85.790, 0.221, 23.416, -38.7, 9.7s ID 79-40: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.764, -3.281, 0.005, 0.077 85.743, 0.222, 23.391, -38.6, 9.6s ID 80-42: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.004, 0.171 85.790, 0.221, 23.416, -38.7, 9.8s ID 81-43: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.005, 0.028 85.772, 0.221, 23.407, -38.7, 9.6s ID 82-47: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.005, 0.028 85.772, 0.221, 23.407, -38.7, 18.3s ID 83-48: * 11 4 123 P4/mmm 3.60 1d 2h 2f 2e 2g 1c 1b , vol=341.2 ų 0.763, -3.281, 0.004, 0.171 85.790, 0.221, 23.416, -38.7, 9.5s Metrics: Wr=85.7435, R2=0.2220, Chi2=23.3910, score=-38.6426, accepted=False, E=-3.2814, dE=0.0000 WP #5: spg=123, count=1, dof=2, n_wps=7, wyckoff=[['1c'], ['2h', '2f', '2e'], ['2g'], ['1b'], ['1d']] ID 84-3: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.585, -3.085, 0.001, 0.052 ID 85-4: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.001, 0.034 ID 86-5: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.582, -3.084, 0.001, 0.208 ID 87-11: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.001, 0.034 ID 88-13: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.000, 0.019 ID 89-14: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.585, -3.085, 0.000, 0.105 ID 90-15: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.585, -3.085, 0.001, 0.095 ID 91-20: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.001, 0.034 ID 92-22: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.585, -3.085, 0.000, 0.105 ID 93-23: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.585, -3.085, 0.000, 0.105 ID 94-27: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.001, 0.034 ID 95-28: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.000, 0.010 ID 96-29: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.000, 0.019 ID 97-30: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.585, -3.085, 0.001, 0.095 ID 98-31: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.000, 0.005 ID 99-32: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.582, -3.084, 0.001, 0.208 ID 100-35: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.585, -3.085, 0.001, 0.052 ID 101-36: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.585, -3.085, 0.001, 0.052 ID 102-37: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.582, -3.084, 0.001, 0.208 ID 103-38: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.000, 0.005 ID 104-40: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.000, 0.019 ID 105-42: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.000, 0.005 ID 106-48: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1b 1d , vol=341.2 ų 0.584, -3.085, 0.000, 0.005 WP #6: spg=123, count=1, dof=2, n_wps=7, wyckoff=[['1c'], ['2h', '2f', '2e'], ['2g'], ['1d'], ['1b']] ID 107-3: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.080 83.463, 0.263, 22.163, -37.4, 14.4s [best-energy-ok] ID 108-4: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.073 83.490, 0.262, 22.178, -37.4, 14.3s ID 109-5: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.050 83.454, 0.263, 22.159, -37.4, 14.5s [best-energy-ok] ID 110-8: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.036 83.458, 0.263, 22.160, -37.4, 14.1s ID 111-11: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.073 83.490, 0.262, 22.178, -37.4, 14.3s ID 112-13: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.002, 0.216 83.470, 0.263, 22.167, -37.4, 14.3s ID 113-14: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.071 83.488, 0.262, 22.177, -37.4, 14.2s ID 114-15: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.078 83.476, 0.263, 22.170, -37.4, 14.2s ID 115-20: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.073 83.490, 0.262, 22.178, -37.4, 14.6s ID 116-21: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.036 83.458, 0.263, 22.160, -37.4, 14.4s ID 117-22: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.071 83.488, 0.262, 22.177, -37.4, 14.5s ID 118-23: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.071 83.488, 0.262, 22.177, -37.4, 14.2s ID 119-27: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.073 83.490, 0.262, 22.178, -37.4, 14.3s ID 120-28: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.006 83.469, 0.263, 22.167, -37.4, 14.4s ID 121-29: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.002, 0.216 83.470, 0.263, 22.167, -37.4, 14.3s ID 122-30: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.078 83.476, 0.263, 22.170, -37.4, 14.2s ID 123-31: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.080 83.466, 0.263, 22.165, -37.4, 14.2s ID 124-32: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.050 83.454, 0.263, 22.159, -37.4, 14.2s ID 125-35: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.080 83.463, 0.263, 22.163, -37.4, 14.1s ID 126-36: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.080 83.463, 0.263, 22.163, -37.4, 14.3s ID 127-37: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.050 83.454, 0.263, 22.159, -37.4, 14.3s ID 128-38: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.080 83.466, 0.263, 22.165, -37.4, 14.4s ID 129-40: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.002, 0.216 83.470, 0.263, 22.167, -37.4, 14.2s ID 130-42: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.080 83.466, 0.263, 22.165, -37.4, 14.2s ID 131-43: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.036 83.458, 0.263, 22.160, -37.4, 14.2s ID 132-47: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.036 83.458, 0.263, 22.160, -37.4, 14.0s ID 133-48: * 11 4 123 P4/mmm 3.60 1c 2h 2f 2e 2g 1d 1b , vol=341.2 ų 0.819, -3.236, 0.003, 0.080 83.466, 0.263, 22.165, -37.4, 14.4s Metrics: Wr=83.4542, R2=0.2630, Chi2=22.1586, score=-37.4189, accepted=False, E=-3.2360, dE=0.0454 WP #7: spg=123, count=1, dof=2, n_wps=6, wyckoff=[['1d'], ['4m', '2g'], ['2f'], ['1b'], ['1a']] ID 134-3: * 11 4 123 P4/mmm 3.60 1d 4m 2g 2f 1b 1a , vol=341.2 ų 0.989, -4.329, 0.007, 0.037 3.172, 0.999, 0.032, 0.2, 4.4s [best-energy-ok] ID 135-8: * 11 4 123 P4/mmm 3.60 1d 4m 2g 2f 1b 1a , vol=341.2 ų 0.989, -4.329, 0.007, 0.037 3.172, 0.999, 0.032, 0.2, 12.7s ID 136-13: * 11 4 123 P4/mmm 3.60 1d 4m 2g 2f 1b 1a , vol=341.2 ų 0.989, -4.329, 0.006, 0.095 3.172, 0.999, 0.032, 0.2, 4.3s [best-energy-ok] ID 137-26: * 11 4 123 P4/mmm 3.60 1d 4m 2g 2f 1b 1a , vol=341.2 ų 0.989, -4.329, 0.006, 0.095 3.172, 0.999, 0.032, 0.2, 4.0s ID 138-32: * 11 4 123 P4/mmm 3.60 1d 4m 2g 2f 1b 1a , vol=341.2 ų 0.989, -4.329, 0.007, 0.037 3.172, 0.999, 0.032, 0.2, 4.3s ID 139-34: * 11 4 123 P4/mmm 3.60 1d 4m 2g 2f 1b 1a , vol=341.2 ų 0.989, -4.329, 0.006, 0.095 3.172, 0.999, 0.032, 0.2, 4.2s ID 140-36: * 11 4 123 P4/mmm 3.60 1d 4m 2g 2f 1b 1a , vol=341.2 ų 0.989, -4.329, 0.006, 0.095 3.172, 0.999, 0.032, 0.2, 4.1s ID 141-37: * 11 4 123 P4/mmm 3.60 1d 4m 2g 2f 1b 1a , vol=341.2 ų 0.989, -4.329, 0.007, 0.037 3.172, 0.999, 0.032, 0.2, 4.0s Metrics: Wr=3.1716, R2=0.9989, Chi2=0.0320, score=0.2233, accepted=True, E=-4.3291, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.1716, R2=0.9989, Chi2=0.0320 Best structure saved to 0510/cifs/Match_CsF6I2PPb_123.cif Accepted solution: spg=123, Wr=3.1716, R2=0.9989, Chi2=0.0320, score=0.2233, E=-4.3291, dE=0.0001, Good fit found early: spg=123, R2=0.9989, Chi2=0.0320, dE_global=0.0001. Stopping search after pair 1/2 and 7 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 28.2s 2) Structure inference: 30m 20.0s Total: 31m 48.1s Best solution: spg=123, Wr=3.1716, R2=0.9989, Chi2=0.0320, score=0.2233, E=-4.3291, dE=0.0001, Return best result in spg=123. Best inferred-SG score observed: 0.2233