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Cu3LiO6Si2_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu3LiO6Si2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9947
Chi20.0972
Rwp/Wr6.9804
Statusaccepted
Valid Structures146
Candidates76
Total Time1h 21m 41.1s
Search Details
Phase 1 SGs155
Phase 2 Pairs34
Refined Structures10
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 83-25: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.684, -4.658, 0.046, 0.181 ID 84-27: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.303, -4.923, 0.038, 0.084 ID 85-29: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.588, -4.871, 0.049, 0.207 ID 86-33: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.646, -4.405, 0.031, 0.093 ID 87-39: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.666, -4.692, 0.023, 0.127 ID 88-45: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.375, -4.072, 0.029, 0.080 ID 89-49: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.662, -4.462, 0.066, 0.092 ID 90-52: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.532, -4.509, 0.035, 0.081 ID 91-55: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.650, -4.405, 0.028, 0.088 ID 92-57: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.614, -4.077, 0.008, 0.094 ID 93-58: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.649, -4.887, 0.047, 0.213 ID 94-59: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.533, -3.959, 0.037, 0.084 ID 95-62: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.472, -4.534, 0.028, 0.146 ID 96-64: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.596, -4.907, 0.020, 0.082 ID 97-65: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.666, -4.692, 0.023, 0.127 ID 98-67: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.497, -4.124, 0.034, 0.092 [Pair 12/34] vol=212.0 ų, spg=47, dims= 4.195 2.965 17.045: 1 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2r', '1g'], ['1a'], ['2t', '2s', '1f', '1d'], ['2q']] ID 99-4: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.538, -3.931, 0.084, 0.080 ID 100-6: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.455, -3.768, 0.080, 0.029 ID 101-7: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.611, -4.172, 0.041, 0.086 ID 102-9: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.609, -4.223, 0.058, 0.078 ID 103-11: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.568, -3.864, 0.081, 0.092 ID 104-12: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.520, -3.805, 0.061, 0.175 ID 105-13: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.549, -3.964, 0.099, 0.286 ID 106-14: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.590, -3.981, 0.079, 0.078 ID 107-16: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.615, -4.038, 0.007, 0.050 ID 108-19: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.587, -3.808, 0.075, 0.098 ID 109-21: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.543, -4.118, 0.068, 0.415 ID 110-22: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.515, -3.960, 0.071, 0.125 ID 111-25: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.651, -3.979, 0.076, 0.325 ID 112-26: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.592, -4.120, 0.070, 0.087 ID 113-27: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.418, -3.710, 0.011, 0.091 ID 114-29: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.594, -3.939, 0.097, 0.071 ID 115-32: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.722, -3.727, 0.092, 0.077 ID 116-33: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.507, -4.034, 0.054, 0.062 ID 117-39: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.641, -4.117, 0.071, 0.084 ID 118-40: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.608, -4.223, 0.060, 0.123 ID 119-41: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.619, -3.822, 0.066, 0.091 ID 120-42: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.514, -4.104, 0.045, 0.399 ID 121-43: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.594, -3.871, 0.052, 0.074 ID 122-44: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.651, -3.866, 0.038, 0.239 ID 123-45: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.518, -3.868, 0.046, 0.471 ID 124-49: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.631, -4.075, 0.065, 0.306 ID 125-51: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.569, -3.558, 0.044, 0.226 ID 126-54: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.601, -3.871, 0.052, 0.126 ID 127-55: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.499, -4.133, 0.051, 0.048 ID 128-57: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.582, -3.739, 0.036, 0.049 ID 129-58: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.600, -3.814, 0.061, 0.225 ID 130-59: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.652, -3.901, 0.058, 0.099 ID 131-61: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.524, -3.955, 0.071, 0.059 ID 132-62: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.591, -3.981, 0.081, 0.090 ID 133-64: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.606, -4.164, 0.042, 0.097 ID 134-65: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.641, -4.117, 0.071, 0.084 ID 135-67: * 12 7 47 Pmmm 2.74 2r 1g 1a 2t 2s 1f 1d 2q , vol=212.0 ų 0.430, -3.880, 0.059, 0.065 [Pair 13/34] vol=212.0 ų, spg=25, dims= 17.045 4.195 2.965: 3 WP choices. WP #1: spg=25, count=1, dof=12, n_wps=10, wyckoff=[['1b', '1a', '1a'], ['1b'], ['2h', '2h', '1d', '1c'], ['1b', '1a']] WP #2: spg=25, count=1, dof=12, n_wps=12, wyckoff=[['1c', '1b', '1a'], ['1d'], ['1d', '1c', '1c', '1b', '1b', '1a'], ['1d', '1a']] WP #3: spg=25, count=1, dof=12, n_wps=12, wyckoff=[['1a', '1a', '1a'], ['1d'], ['1c', '1c', '1b', '1b', '1a', '1a'], ['1d', '1d']] [Pair 14/34] vol=173.1 ų, spg=25, dims= 4.195 17.045 2.421: 3 WP choices. WP #1: spg=25, count=1, dof=12, n_wps=10, wyckoff=[['1b', '1a', '1a'], ['1b'], ['2h', '2h', '1d', '1c'], ['1b', '1a']] WP #2: spg=25, count=1, dof=12, n_wps=12, wyckoff=[['1c', '1b', '1a'], ['1d'], ['1d', '1c', '1c', '1b', '1b', '1a'], ['1d', '1a']] WP #3: spg=25, count=1, dof=12, n_wps=12, wyckoff=[['1a', '1a', '1a'], ['1d'], ['1c', '1c', '1b', '1b', '1a', '1a'], ['1d', '1d']] [Pair 15/34] vol=230.8 ų, spg=12, dims= 4.845 8.382 6.538 60.390: 8 WP choices. WP #1: spg=12, count=1, dof=10, n_wps=7, wyckoff=[['4i', '2a'], ['2c'], ['4i', '4i', '4i'], ['4i']] WP #2: spg=12, count=1, dof=10, n_wps=7, wyckoff=[['4i', '2c'], ['2b'], ['4i', '4i', '4i'], ['4i']] WP #3: spg=12, count=1, dof=9, n_wps=6, wyckoff=[['4i', '2c'], ['2d'], ['8j', '4i'], ['4i']] WP #4: spg=12, count=1, dof=9, n_wps=6, wyckoff=[['4i', '2d'], ['2a'], ['8j', '4i'], ['4i']] WP #5: spg=12, count=1, dof=7, n_wps=6, wyckoff=[['4h', '2c'], ['2b'], ['8j', '4i'], ['4g']] Refinement failed; continuing search without refined metrics. ID 136-2: * 24 11 12 C2/m 5.03 4h 2c 2b 8j 4i 4g , vol=230.8 ų 0.787, -5.724, 0.014, 0.076 [refine-failed] ID 137-3: * 24 11 12 C2/m 5.03 4h 2c 2b 8j 4i 4g , vol=230.8 ų 0.827, -6.104, 0.039, 0.086 59.534, 0.615, 7.070, -24.3, 14.9s [best-energy-ok] ID 138-13: * 24 11 12 C2/m 5.03 4h 2c 2b 8j 4i 4g , vol=230.8 ų 0.887, -6.222, 0.020, 0.076 10.628, 0.988, 0.225, -2.8, 16.2s [best-energy-ok] ID 139-15: * 24 11 12 C2/m 5.03 4h 2c 2b 8j 4i 4g , vol=230.8 ų 0.787, -5.724, 0.012, 0.049 67.853, 0.500, 9.184, -28.2, 55.2s ID 140-20: * 24 11 12 C2/m 5.03 4h 2c 2b 8j 4i 4g , vol=230.8 ų 0.887, -6.222, 0.020, 0.087 6.980, 0.995, 0.097, -1.3, 16.2s [best-energy-ok] ID 141-25: * 24 11 12 C2/m 5.03 4h 2c 2b 8j 4i 4g , vol=230.8 ų 0.887, -6.222, 0.017, 0.073 8.466, 0.992, 0.143, -1.9, 15.4s ID 142-26: * 24 11 12 C2/m 5.03 4h 2c 2b 8j 4i 4g , vol=230.8 ų 0.887, -6.222, 0.017, 0.067 8.450, 0.992, 0.142, -1.9, 16.9s ID 143-30: * 24 11 12 C2/m 5.03 4h 2c 2b 8j 4i 4g , vol=230.8 ų 0.828, -6.104, 0.037, 0.072 59.705, 0.613, 7.111, -24.4, 6.1s ID 144-39: * 24 11 12 C2/m 5.03 4h 2c 2b 8j 4i 4g , vol=230.8 ų 0.827, -6.104, 0.039, 0.089 59.590, 0.614, 7.084, -24.3, 6.6s ID 145-40: * 24 11 12 C2/m 5.03 4h 2c 2b 8j 4i 4g , vol=230.8 ų 0.887, -6.222, 0.018, 0.062 16.120, 0.972, 0.518, -5.1, 13.8s ID 146-41: * 24 11 12 C2/m 5.03 4h 2c 2b 8j 4i 4g , vol=230.8 ų 0.827, -6.104, 0.038, 0.092 59.771, 0.612, 7.127, -24.4, 7.6s Metrics: Wr=6.9804, R2=0.9947, Chi2=0.0972, score=-1.3196, accepted=True, E=-6.2218, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=6.9804, R2=0.9947, Chi2=0.0972 Best structure saved to 0518/cifs/Match_Cu3LiO6Si2_12.cif Accepted solution: spg=12, Wr=6.9804, R2=0.9947, Chi2=0.0972, score=-1.3196, E=-6.2218, dE=0.0002, Good fit found early: spg=12, R2=0.9947, Chi2=0.0972, dE_global=0.0002. Stopping search after pair 15/34 and 5 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 28.0s 2) Structure inference: 1h 10m 13.1s Total: 1h 21m 41.1s Best solution: spg=12, Wr=6.9804, R2=0.9947, Chi2=0.0972, score=-1.3196, E=-6.2218, dE=0.0002, Return best result in spg=12. Best inferred-SG score observed: -1.3196