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Cl3Ti_162
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCl3Ti
Crystal Systemtrigonal
Input SG162
Solved SG162
R20.9982
Chi20.0263
Rwp/Wr4.1559
Statusaccepted
Valid Structures55
Candidates803
Total Time13m 24.4s
Search Details
Phase 1 SGs119
Phase 2 Pairs585
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 2/585] vol=103.7 ų, spg=47, dims= 6.351 5.317 3.070: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 3/585] vol=103.7 ų, spg=47, dims= 6.351 3.070 5.317: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 1-1: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.651, -3.336, 0.018, 0.002 ID 2-3: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.649, -3.466, 0.020, 0.084 ID 3-4: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.649, -3.466, 0.020, 0.084 ID 4-5: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.651, -3.336, 0.018, 0.002 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 4/585] vol=103.7 ų, spg=47, dims= 3.070 6.351 5.317: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 5-1: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.651, -3.336, 0.018, 0.002 ID 6-3: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.649, -3.466, 0.020, 0.084 ID 7-4: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.649, -3.466, 0.020, 0.084 ID 8-5: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.651, -3.336, 0.018, 0.002 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] ID 9-1: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.335, -3.338, 0.025, 0.046 ID 10-3: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.370, -3.505, 0.024, 0.096 ID 11-4: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.370, -3.505, 0.024, 0.096 ID 12-5: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.335, -3.338, 0.025, 0.046 [Pair 5/585] vol=103.7 ų, spg=25, dims= 5.317 6.351 3.070: 1 WP choices. WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']] ID 13-1: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.383, -3.342, 0.033, 0.157 ID 14-2: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.489, -3.316, 0.027, 0.104 ID 15-3: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.504, -3.315, 0.026, 0.093 ID 16-4: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.426, -3.343, 0.033, 0.055 ID 17-5: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.383, -3.345, 0.033, 0.000 ID 18-6: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.504, -3.315, 0.026, 0.093 ID 19-7: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.514, -3.337, 0.033, 0.142 ID 20-8: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.471, -3.340, 0.034, 0.127 ID 21-9: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.383, -3.345, 0.033, 0.000 ID 22-10: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.484, -3.341, 0.034, 0.076 ID 23-11: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.484, -3.341, 0.034, 0.076 ID 24-12: * 4 7 25 Pmm2 2.47 1d 1b 1a 1c , vol=103.7 ų 0.421, -3.343, 0.033, 0.087 [Pair 6/585] vol=103.7 ų, spg=47, dims= 5.317 3.070 6.351: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 25-3: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.531, -2.767, 0.002, 0.080 ID 26-4: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.562, -3.315, 0.037, 0.051 ID 27-5: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.562, -3.315, 0.037, 0.051 ID 28-6: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.531, -2.767, 0.002, 0.080 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] ID 29-3: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.379, -2.657, 0.225, 0.096 ID 30-4: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.378, -2.657, 0.222, 0.030 ID 31-5: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.378, -2.657, 0.222, 0.030 ID 32-6: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.379, -2.657, 0.225, 0.096 [Pair 7/585] vol=103.7 ų, spg=47, dims= 3.070 5.317 6.351: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 33-3: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.531, -2.767, 0.002, 0.080 ID 34-4: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.562, -3.315, 0.037, 0.051 ID 35-5: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.562, -3.315, 0.037, 0.051 ID 36-6: * 4 4 47 Pmmm 2.47 2t 1c 1a , vol=103.7 ų 0.531, -2.767, 0.002, 0.080 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] ID 37-3: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.515, -3.442, 0.046, 0.041 ID 38-4: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.577, -3.446, 0.038, 0.010 ID 39-5: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.577, -3.446, 0.038, 0.010 ID 40-6: * 4 4 47 Pmmm 2.47 2r 1c 1a , vol=103.7 ų 0.515, -3.442, 0.046, 0.041 [Pair 8/585] vol=207.3 ų, spg=190, dims= 6.139 6.351: 1 WP choices. WP #1: spg=190, count=1, dof=2, n_wps=2, wyckoff=[['6h'], ['2d']] ID 41-1: * 8 4 190 P-62c 2.47 6h 2d , vol=207.3 ų 0.500, -4.051, 0.137, 0.040 ID 42-2: * 8 4 190 P-62c 2.47 6h 2d , vol=207.3 ų 0.418, -4.545, 0.032, 0.090 ID 43-4: * 8 4 190 P-62c 2.47 6h 2d , vol=207.3 ų 0.419, -4.546, 0.034, 0.070 ID 44-5: * 8 4 190 P-62c 2.47 6h 2d , vol=207.3 ų 0.240, -3.495, 0.033, 0.001 ID 45-6: * 8 4 190 P-62c 2.47 6h 2d , vol=207.3 ų 0.426, -4.545, 0.033, 0.088 ID 46-7: * 8 4 190 P-62c 2.47 6h 2d , vol=207.3 ų 0.419, -4.546, 0.034, 0.070 ID 47-10: * 8 4 190 P-62c 2.47 6h 2d , vol=207.3 ų 0.419, -4.546, 0.034, 0.070 ID 48-11: * 8 4 190 P-62c 2.47 6h 2d , vol=207.3 ų 0.419, -4.546, 0.034, 0.070 ID 49-12: * 8 4 190 P-62c 2.47 6h 2d , vol=207.3 ų 0.426, -4.545, 0.033, 0.088 [Pair 9/585] vol=207.3 ų, spg=162, dims= 6.139 6.351: 1 WP choices. WP #1: spg=162, count=4, dof=2, n_wps=2, wyckoff=[['6k'], ['2c']] ID 50-3: * 8 4 162 P-31m 2.47 6k 2c , vol=207.3 ų 0.944, -4.944, 0.003, 0.086 4.160, 0.998, 0.026, -0.2, 8.6s [best-energy-ok] ID 51-4: * 8 4 162 P-31m 2.47 6k 2c , vol=207.3 ų 0.946, -4.941, 0.002, 0.109 4.156, 0.998, 0.026, -0.2, 2.0s [best-energy-ok] ID 52-5: * 8 4 162 P-31m 2.47 6k 2c , vol=207.3 ų 0.944, -4.944, 0.003, 0.064 4.159, 0.998, 0.026, -0.2, 2.1s ID 53-8: * 8 4 162 P-31m 2.47 6k 2c , vol=207.3 ų 0.944, -4.944, 0.003, 0.086 4.160, 0.998, 0.026, -0.2, 2.2s ID 54-9: * 8 4 162 P-31m 2.47 6k 2c , vol=207.3 ų 0.616, -4.734, 0.033, 0.068 ID 55-11: * 8 4 162 P-31m 2.47 6k 2c , vol=207.3 ų 0.946, -4.941, 0.002, 0.109 4.156, 0.998, 0.026, -0.2, 2.1s Metrics: Wr=4.1559, R2=0.9982, Chi2=0.0263, score=-0.1704, accepted=True, E=-4.9412, dE=0.0031 Early stop: excellent solution found. Final refinement results: Wr=4.1559, R2=0.9982, Chi2=0.0263 Best structure saved to 0510/cifs/Match_Cl3Ti_162.cif Accepted solution: spg=162, Wr=4.1559, R2=0.9982, Chi2=0.0263, score=-0.1704, E=-4.9412, dE=0.0031, Good fit found early: spg=162, R2=0.9982, Chi2=0.0263, dE_global=0.0031. Stopping search after pair 9/585 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 36.8s 2) Structure inference: 4m 47.6s Total: 13m 24.4s Best solution: spg=162, Wr=4.1559, R2=0.9982, Chi2=0.0263, score=-0.1704, E=-4.9412, dE=0.0031, Return best result in spg=162. Best inferred-SG score observed: -0.1704