Back to search page
FOV_65
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaFOV
Crystal Systemorthorhombic
Input SG65
Solved SG18
R20.9976
Chi20.0602
Rwp/Wr4.3937
Statusaccepted
Valid Structures142
Candidates489
Total Time57m 13.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs125
Refined Structures61
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 76-19: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.542, -5.583, 0.267, 0.089 ID 77-21: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.614, -4.740, 0.208, 0.092 ID 78-27: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.567, -4.738, 0.258, 0.063 ID 79-31: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.624, -4.662, 0.271, 0.078 ID 80-32: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.594, -5.729, 0.228, 0.081 ID 81-33: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.564, -4.727, 0.216, 0.073 ID 82-39: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.532, -5.410, 0.253, 0.080 ID 83-44: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.691, -5.690, 0.229, 0.097 ID 84-45: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.688, -5.684, 0.237, 0.089 ID 85-46: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.570, -4.739, 0.257, 0.086 ID 86-47: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.561, -4.656, 0.280, 0.087 ID 87-52: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.524, -5.460, 0.187, 0.080 ID 88-53: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.560, -5.713, 0.227, 0.082 ID 89-57: * 12 15 28 Pma2 4.09 2c 2c 2c 2c 2c 2c , vol=139.6 ų 0.621, -4.610, 0.267, 0.087 [Pair 5/125] vol=139.6 ų, spg=59, dims= 6.438 7.031 3.084: 3 WP choices. WP #1: spg=59, count=2, dof=4, n_wps=3, wyckoff=[['4c'], ['4e'], ['4e']] ID 90-11: * 12 7 59 Pmmn 4.09 4c 4e 4e , vol=139.6 ų 0.608, -5.254, 0.130, 0.110 ID 91-20: * 12 7 59 Pmmn 4.09 4c 4e 4e , vol=139.6 ų 0.610, -5.256, 0.130, 0.061 WP #2: spg=59, count=2, dof=4, n_wps=3, wyckoff=[['4e'], ['4c'], ['4e']] ID 92-2: * 12 7 59 Pmmn 4.09 4e 4c 4e , vol=139.6 ų 0.845, -5.786, 0.276, 0.075 22.229, 0.938, 1.541, -7.8, 19.4s ID 93-6: * 12 7 59 Pmmn 4.09 4e 4c 4e , vol=139.6 ų 0.837, -5.786, 0.276, 0.075 50.250, 0.684, 7.876, -20.6, 15.3s ID 94-11: * 12 7 59 Pmmn 4.09 4e 4c 4e , vol=139.6 ų 0.848, -5.786, 0.276, 0.050 30.055, 0.887, 2.818, -11.3, 17.5s ID 95-14: * 12 7 59 Pmmn 4.09 4e 4c 4e , vol=139.6 ų 0.825, -5.785, 0.276, 0.168 52.184, 0.659, 8.494, -21.6, 9.5s ID 96-16: * 12 7 59 Pmmn 4.09 4e 4c 4e , vol=139.6 ų 0.838, -5.786, 0.277, 0.077 50.041, 0.686, 7.811, -20.5, 14.5s ID 97-17: * 12 7 59 Pmmn 4.09 4e 4c 4e , vol=139.6 ų 0.811, -5.782, 0.276, 0.263 54.393, 0.629, 9.228, -22.7, 3.8s ID 98-18: * 12 7 59 Pmmn 4.09 4e 4c 4e , vol=139.6 ų 0.845, -5.786, 0.276, 0.075 22.229, 0.938, 1.541, -7.8, 19.5s ID 99-20: * 12 7 59 Pmmn 4.09 4e 4c 4e , vol=139.6 ų 0.848, -5.786, 0.277, 0.089 30.101, 0.887, 2.826, -11.3, 16.2s WP #3: spg=59, count=2, dof=4, n_wps=3, wyckoff=[['4e'], ['4e'], ['4c']] ID 100-2: * 12 7 59 Pmmn 4.09 4e 4e 4c , vol=139.6 ų 0.622, -5.760, 0.081, 0.095 ID 101-6: * 12 7 59 Pmmn 4.09 4e 4e 4c , vol=139.6 ų 0.619, -5.725, 0.120, 0.274 ID 102-11: * 12 7 59 Pmmn 4.09 4e 4e 4c , vol=139.6 ų 0.590, -5.740, 0.076, 0.125 ID 103-14: * 12 7 59 Pmmn 4.09 4e 4e 4c , vol=139.6 ų 0.635, -5.765, 0.077, 0.081 ID 104-16: * 12 7 59 Pmmn 4.09 4e 4e 4c , vol=139.6 ų 0.616, -5.736, 0.126, 0.091 ID 105-17: * 12 7 59 Pmmn 4.09 4e 4e 4c , vol=139.6 ų 0.648, -5.769, 0.069, 0.091 ID 106-18: * 12 7 59 Pmmn 4.09 4e 4e 4c , vol=139.6 ų 0.622, -5.760, 0.081, 0.095 ID 107-20: * 12 7 59 Pmmn 4.09 4e 4e 4c , vol=139.6 ų 0.588, -5.743, 0.080, 0.089 [Pair 6/125] vol=139.6 ų, spg=38, dims= 3.084 7.031 6.438: 3 WP choices. WP #1: spg=38, count=1, dof=6, n_wps=4, wyckoff=[['2b', '2a'], ['4c'], ['4c']] WP #2: spg=38, count=1, dof=6, n_wps=4, wyckoff=[['4c'], ['2b', '2a'], ['4c']] ID 108-13: * 12 9 38 Amm2 4.09 4c 2b 2a 4c , vol=139.6 ų 0.577, -3.016, 0.073, 0.100 WP #3: spg=38, count=1, dof=6, n_wps=4, wyckoff=[['4c'], ['4c'], ['2b', '2a']] [Pair 7/125] vol=139.6 ų, spg=38, dims= 3.084 6.438 7.031: 3 WP choices. WP #1: spg=38, count=1, dof=6, n_wps=4, wyckoff=[['2b', '2a'], ['4c'], ['4c']] ID 109-22: * 12 9 38 Amm2 4.09 2b 2a 4c 4c , vol=139.6 ų 0.497, -2.403, 0.258, 0.077 WP #2: spg=38, count=1, dof=6, n_wps=4, wyckoff=[['4c'], ['2b', '2a'], ['4c']] WP #3: spg=38, count=1, dof=6, n_wps=4, wyckoff=[['4c'], ['4c'], ['2b', '2a']] [Pair 8/125] vol=139.6 ų, spg=18, dims= 6.438 7.031 3.084: 3 WP choices. WP #1: spg=18, count=1, dof=8, n_wps=4, wyckoff=[['4c'], ['4c'], ['2b', '2a']] ID 110-1: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.137, 0.003, 0.095 4.398, 0.998, 0.060, -0.3, 9.8s [best-energy-ok] ID 111-2: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.137, 0.003, 0.066 4.398, 0.998, 0.060, -0.3, 3.7s ID 112-3: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.936, -7.021, 0.003, 0.056 5.699, 0.996, 0.101, -0.8, 4.4s ID 113-4: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.936, -7.021, 0.001, 0.080 34.893, 0.847, 3.798, -13.4, 3.1s ID 114-5: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.934, -7.021, 0.005, 0.045 21.772, 0.941, 1.478, -7.6, 3.2s ID 115-6: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.138, 0.004, 0.026 4.407, 0.998, 0.061, -0.3, 3.5s ID 116-7: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.934, -7.022, 0.005, 0.072 5.702, 0.996, 0.101, -0.8, 4.1s ID 117-8: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.936, -7.021, 0.004, 0.097 5.685, 0.996, 0.101, -0.8, 5.8s ID 118-9: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.762, -5.910, 0.246, 0.079 ID 119-10: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.948, -7.134, 0.005, 0.173 4.396, 0.998, 0.060, -0.3, 3.6s [best-energy-ok] ID 120-11: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.137, 0.003, 0.062 4.400, 0.998, 0.060, -0.3, 3.2s ID 121-12: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.137, 0.005, 0.064 4.396, 0.998, 0.060, -0.3, 3.7s ID 122-13: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.947, -7.136, 0.004, 0.078 4.400, 0.998, 0.060, -0.3, 3.6s ID 123-14: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.934, -7.022, 0.004, 0.043 52.827, 0.650, 8.704, -21.9, 3.0s ID 124-15: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.937, -7.021, 0.003, 0.161 5.693, 0.996, 0.101, -0.8, 5.1s ID 125-16: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.935, -7.022, 0.001, 0.088 5.698, 0.996, 0.101, -0.8, 4.0s ID 126-17: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.137, 0.005, 0.088 4.402, 0.998, 0.060, -0.3, 3.6s ID 127-18: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.136, 0.004, 0.060 4.394, 0.998, 0.060, -0.3, 3.4s [best-energy-ok] ID 128-19: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.937, -7.022, 0.002, 0.073 5.648, 0.996, 0.099, -0.8, 3.2s ID 129-20: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.136, 0.005, 0.090 4.398, 0.998, 0.060, -0.3, 3.4s ID 130-22: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.947, -7.136, 0.005, 0.075 25.454, 0.919, 2.021, -9.2, 3.1s ID 131-23: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.136, 0.004, 0.082 4.397, 0.998, 0.060, -0.3, 3.4s ID 132-24: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.137, 0.005, 0.067 4.399, 0.998, 0.060, -0.3, 3.6s ID 133-26: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.137, 0.005, 0.071 4.402, 0.998, 0.060, -0.3, 3.1s ID 134-27: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.137, 0.005, 0.054 4.396, 0.998, 0.060, -0.3, 3.6s ID 135-28: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.936, -7.021, 0.005, 0.073 5.833, 0.996, 0.106, -0.9, 4.5s ID 136-29: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.137, 0.006, 0.083 4.396, 0.998, 0.060, -0.3, 3.3s ID 137-30: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.937, -7.022, 0.001, 0.052 5.728, 0.996, 0.102, -0.8, 3.8s ID 138-31: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.936, -7.022, 0.002, 0.080 5.498, 0.996, 0.094, -0.7, 3.9s ID 139-32: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.937, -7.021, 0.002, 0.074 5.512, 0.996, 0.095, -0.7, 3.9s ID 140-36: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.137, 0.004, 0.072 4.418, 0.998, 0.061, -0.3, 3.3s ID 141-37: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.763, -5.911, 0.246, 0.078 ID 142-38: * 12 11 18 P21212 4.09 4c 4c 2b 2a , vol=139.6 ų 0.946, -7.137, 0.005, 0.066 4.406, 0.998, 0.061, -0.3, 11.1s Metrics: Wr=4.3937, R2=0.9976, Chi2=0.0602, score=-0.2732, accepted=True, E=-7.1364, dE=0.0011 Early stop: excellent solution found. Final refinement results: Wr=4.3937, R2=0.9976, Chi2=0.0602 Best structure saved to 0510/cifs/Match_FOV_18.cif Accepted solution: spg=18, Wr=4.3937, R2=0.9976, Chi2=0.0602, score=-0.2732, E=-7.1364, dE=0.0011, Good fit found early: spg=18, R2=0.9976, Chi2=0.0602, dE_global=0.0011. Stopping search after pair 8/125 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 17.6s 2) Structure inference: 45m 56.2s Total: 57m 13.8s Best solution: spg=18, Wr=4.3937, R2=0.9976, Chi2=0.0602, score=-0.2732, E=-7.1364, dE=0.0011, Return best result in spg=18. Best inferred-SG score observed: -0.2732