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Cl5O2U2_65
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCl5O2U2
Crystal Systemorthorhombic
Input SG65
Solved SG65
R20.9984
Chi20.03
Rwp/Wr3.8847
Statusaccepted
Valid Structures102
Candidates111
Total Time33m 28.5s
Search Details
Phase 1 SGs47
Phase 2 Pairs37
Refined Structures94
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Final refinement results: Wr=31.6649, R2=0.8931, Chi2=1.9921 Best structure saved to 0510/cifs/Match_Cl5O2U2_65.cif WP #3: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['4g', '4f', '2d'], ['4i'], ['4h']] ID 29-3: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.924, -5.641, 0.018, 0.055 80.109, 0.316, 12.750, -34.1, 37.4s ID 30-4: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.922, -5.638, 0.013, 0.379 80.153, 0.315, 12.764, -34.1, 26.2s ID 31-8: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.929, -4.996, 0.059, 0.075 52.236, 0.709, 5.421, -20.9, 2.6s ID 32-9: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.903, -4.716, 0.087, 0.033 68.035, 0.506, 9.197, -28.3, 9.1s ID 33-13: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.924, -5.641, 0.017, 0.091 80.127, 0.315, 12.756, -34.1, 37.1s ID 34-14: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.918, -5.030, 0.046, 0.095 59.618, 0.621, 7.062, -24.3, 2.7s ID 35-20: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.921, -5.020, 0.050, 0.327 57.317, 0.650, 6.527, -23.3, 2.2s ID 36-22: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.876, -3.228, 0.097, 0.115 73.115, 0.430, 10.621, -30.7, 2.4s ID 37-23: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.905, -5.046, 0.026, 0.095 70.351, 0.472, 9.833, -29.4, 3.6s ID 38-27: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.922, -5.639, 0.015, 0.300 80.206, 0.314, 12.781, -34.2, 26.6s ID 39-29: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.922, -5.640, 0.016, 0.273 80.160, 0.315, 12.767, -34.1, 26.3s ID 40-30: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.949, -4.587, 0.126, 0.480 60.652, 0.608, 7.309, -24.8, 20.5s ID 41-31: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.911, -4.600, 0.069, 0.056 73.120, 0.430, 10.623, -30.7, 39.2s ID 42-32: * 18 6 65 Cmmm 4.69 4g 4f 2d 4i 4h , vol=485.4 ų 0.889, -4.699, 0.009, 0.111 79.770, 0.321, 12.643, -34.0, 21.9s WP #4: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['4g', '4f', '2d'], ['4h'], ['4i']] ID 43-1: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.817, -4.733, 0.005, 0.395 68.671, 0.497, 9.369, -28.6, 2.3s ID 44-4: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.810, -4.059, 0.024, 0.083 68.005, 0.507, 9.188, -28.3, 4.9s ID 45-5: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.818, -4.734, 0.006, 0.310 68.233, 0.503, 9.250, -28.4, 2.3s ID 46-6: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.843, -5.161, 0.067, 0.476 63.680, 0.567, 8.057, -26.2, 3.7s ID 47-8: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.815, -4.920, 0.028, 0.083 64.279, 0.559, 8.209, -26.5, 4.8s ID 48-10: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.842, -4.525, 0.122, 0.085 62.724, 0.580, 7.817, -25.8, 2.1s ID 49-12: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.841, -5.310, 0.032, 0.103 60.665, 0.607, 7.312, -24.8, 2.0s ID 50-14: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.763, -4.048, 0.014, 0.392 ID 51-15: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.848, -5.168, 0.062, 0.050 63.876, 0.565, 8.107, -26.3, 3.8s ID 52-19: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.822, -4.733, 0.007, 0.222 66.489, 0.528, 8.783, -27.6, 2.1s ID 53-20: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.824, -4.059, 0.030, 0.089 70.903, 0.464, 9.988, -29.7, 4.0s ID 54-22: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.831, -4.108, 0.097, 0.092 62.710, 0.581, 7.813, -25.8, 1.8s ID 55-23: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.875, -3.742, 0.014, 0.075 61.843, 0.592, 7.599, -25.4, 1.9s ID 56-24: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.841, -5.311, 0.032, 0.096 60.213, 0.613, 7.203, -24.6, 2.6s ID 57-26: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.842, -5.163, 0.064, 0.381 64.015, 0.563, 8.142, -26.4, 4.2s ID 58-28: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.820, -4.734, 0.007, 0.091 67.808, 0.510, 9.135, -28.2, 1.8s ID 59-29: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.815, -4.920, 0.028, 0.089 64.732, 0.553, 8.325, -26.7, 4.1s ID 60-30: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.843, -5.161, 0.067, 0.476 63.680, 0.567, 8.057, -26.2, 3.8s ID 61-31: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.813, -4.517, 0.013, 0.100 73.981, 0.416, 10.874, -31.1, 31.9s ID 62-33: * 18 6 65 Cmmm 4.69 4g 4f 2d 4h 4i , vol=485.4 ų 0.843, -5.311, 0.030, 0.031 61.022, 0.603, 7.398, -25.0, 1.8s WP #5: spg=65, count=1, dof=2, n_wps=6, wyckoff=[['4j', '4h', '2a'], ['4e'], ['2d', '2c']] ID 63-4: * 18 5 65 Cmmm 4.69 4j 4h 2a 4e 2d 2c , vol=485.4 ų 0.896, -3.459, 0.185, 0.070 57.919, 0.642, 6.665, -23.5, 8.6s ID 64-11: * 18 5 65 Cmmm 4.69 4j 4h 2a 4e 2d 2c , vol=485.4 ų 0.896, -3.459, 0.186, 0.046 57.809, 0.644, 6.640, -23.5, 2.3s ID 65-20: * 18 5 65 Cmmm 4.69 4j 4h 2a 4e 2d 2c , vol=485.4 ų 0.896, -3.459, 0.185, 0.070 57.919, 0.642, 6.665, -23.5, 3.0s WP #6: spg=65, count=1, dof=2, n_wps=6, wyckoff=[['4j', '4h', '2a'], ['2d', '2c'], ['4e']] ID 66-4: * 18 5 65 Cmmm 4.69 4j 4h 2a 2d 2c 4e , vol=485.4 ų 0.776, -4.754, 0.033, 0.052 ID 67-8: * 18 5 65 Cmmm 4.69 4j 4h 2a 2d 2c 4e , vol=485.4 ų 0.776, -4.753, 0.033, 0.086 ID 68-11: * 18 5 65 Cmmm 4.69 4j 4h 2a 2d 2c 4e , vol=485.4 ų 0.776, -4.754, 0.033, 0.038 ID 69-13: * 18 5 65 Cmmm 4.69 4j 4h 2a 2d 2c 4e , vol=485.4 ų 0.776, -4.753, 0.033, 0.100 ID 70-20: * 18 5 65 Cmmm 4.69 4j 4h 2a 2d 2c 4e , vol=485.4 ų 0.776, -4.754, 0.033, 0.052 [Pair 4/37] vol=485.4 ų, spg=65, dims= 8.493 13.828 4.133: 6 WP choices. WP #1: spg=65, count=1, dof=4, n_wps=4, wyckoff=[['8p', '2a'], ['4i'], ['4j']] ID 71-3: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.890, -5.871, 0.031, 0.077 67.699, 0.511, 9.106, -28.1, 2.1s ID 72-5: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.880, -5.872, 0.031, 0.095 73.619, 0.422, 10.768, -31.0, 2.0s ID 73-6: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.827, -5.879, 0.034, 0.098 66.427, 0.529, 8.767, -27.5, 3.0s ID 74-8: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.899, -5.777, 0.024, 0.384 50.434, 0.729, 5.054, -20.1, 3.0s ID 75-13: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.837, -4.711, 0.018, 0.069 82.932, 0.266, 13.665, -35.5, 3.1s ID 76-15: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.827, -5.880, 0.034, 0.076 66.402, 0.530, 8.760, -27.5, 2.0s ID 77-16: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.768, -2.287, 0.139, 0.095 ID 78-19: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.882, -5.872, 0.031, 0.086 71.223, 0.459, 10.079, -29.8, 2.1s ID 79-22: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.941, -5.660, 0.035, 0.061 52.036, 0.711, 5.380, -20.8, 1.8s ID 80-23: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.933, -5.651, 0.040, 0.124 56.534, 0.659, 6.350, -22.9, 2.0s ID 81-27: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.928, -5.648, 0.041, 0.159 58.306, 0.637, 6.754, -23.7, 2.3s ID 82-29: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.944, -5.659, 0.035, 0.057 51.942, 0.712, 5.360, -20.8, 4.7s ID 83-31: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.781, -4.545, 0.029, 0.017 86.350, 0.205, 14.814, -37.2, 46.4s ID 84-32: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.914, -4.847, 0.028, 0.046 86.112, 0.209, 14.733, -37.1, 15.7s ID 85-37: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.890, -4.964, 0.080, 0.086 85.674, 0.217, 14.583, -36.9, 30.3s ID 86-40: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.889, -5.871, 0.030, 0.089 67.598, 0.513, 9.079, -28.1, 2.2s ID 87-43: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.840, -5.870, 0.036, 0.144 65.728, 0.539, 8.583, -27.2, 2.6s ID 88-44: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.826, -5.877, 0.035, 0.100 66.624, 0.527, 8.819, -27.6, 2.9s ID 89-45: * 18 7 65 Cmmm 4.69 8p 2a 4i 4j , vol=485.4 ų 0.884, -5.872, 0.030, 0.090 71.146, 0.460, 10.057, -29.8, 2.1s WP #2: spg=65, count=1, dof=4, n_wps=4, wyckoff=[['8p', '2a'], ['4j'], ['4i']] ID 90-3: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.991, -6.841, 0.006, 0.060 3.994, 0.998, 0.032, -0.1, 3.3s [best-energy-ok] ID 91-5: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.990, -6.841, 0.006, 0.094 4.000, 0.998, 0.032, -0.1, 3.7s ID 92-6: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.990, -6.841, 0.006, 0.047 3.885, 0.998, 0.030, -0.1, 3.9s [best-energy-ok] ID 93-13: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.990, -6.841, 0.006, 0.075 4.021, 0.998, 0.032, -0.1, 3.4s ID 94-16: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.891, -4.399, 0.038, 0.084 72.435, 0.440, 10.424, -30.4, 20.4s ID 95-19: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.991, -6.841, 0.006, 0.058 4.015, 0.998, 0.032, -0.1, 3.7s ID 96-23: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.976, -6.325, 0.026, 0.475 18.295, 0.964, 0.665, -6.0, 7.8s ID 97-27: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.977, -6.321, 0.026, 0.481 18.296, 0.964, 0.665, -6.0, 9.3s ID 98-29: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.981, -6.306, 0.029, 0.416 18.296, 0.964, 0.665, -6.0, 11.9s ID 99-31: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.989, -6.841, 0.005, 0.081 4.014, 0.998, 0.032, -0.1, 10.4s ID 100-38: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.978, -6.319, 0.027, 0.479 18.296, 0.964, 0.665, -6.0, 10.8s ID 101-40: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.988, -6.838, 0.006, 0.185 3.887, 0.998, 0.030, -0.1, 4.8s ID 102-43: * 18 7 65 Cmmm 4.69 8p 2a 4j 4i , vol=485.4 ų 0.991, -6.840, 0.004, 0.123 4.016, 0.998, 0.032, -0.1, 3.5s Metrics: Wr=3.8847, R2=0.9984, Chi2=0.0300, score=-0.0623, accepted=True, E=-6.8412, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8847, R2=0.9984, Chi2=0.0300 Best structure saved to 0510/cifs/Match_Cl5O2U2_65.cif Accepted solution: spg=65, Wr=3.8847, R2=0.9984, Chi2=0.0300, score=-0.0623, E=-6.8412, dE=0.0000, Good fit found early: spg=65, R2=0.9984, Chi2=0.0300, dE_global=0.0000. Stopping search after pair 4/37 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 28.8s 2) Structure inference: 29m 59.7s Total: 33m 28.5s Best solution: spg=65, Wr=3.8847, R2=0.9984, Chi2=0.0300, score=-0.0623, E=-6.8412, dE=0.0000, Return best result in spg=65. Best inferred-SG score observed: -0.0623