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Co2IPr2_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCo2IPr2
Crystal Systemhexagonal
Input SG194
Solved SG60
R20.9985
Chi20.0153
Rwp/Wr3.8283
Statusaccepted
Valid Structures93
Candidates643
Total Time36m 26.1s
Search Details
Phase 1 SGs146
Phase 2 Pairs262
Refined Structures20
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview
ID 24-27: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.424, -5.217, 0.043, 0.321 ID 25-28: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.411, -5.175, 0.051, 0.122 Metrics: Wr=71.1112, R2=0.4818, Chi2=5.2924, score=-28.7802, accepted=False, E=-5.2162, dE=0.0149 Final refinement results: Wr=71.1112, R2=0.4818, Chi2=5.2924 Best structure saved to 0510/cifs/Match_Co2IPr2_64.cif [Pair 4/262] vol=501.1 ų, spg=64, dims= 6.979 4.027 17.832: 2 WP choices. WP #1: spg=64, count=5, dof=3, n_wps=3, wyckoff=[['8f'], ['4a'], ['8e']] WP #2: spg=64, count=5, dof=3, n_wps=3, wyckoff=[['8e'], ['4a'], ['8f']] ID 26-1: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.570, -4.811, 0.125, 0.044 ID 27-2: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.472, -5.187, 0.053, 0.144 ID 28-3: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.455, -5.165, 0.054, 0.094 ID 29-4: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.455, -5.165, 0.054, 0.094 ID 30-5: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.481, -5.188, 0.051, 0.079 ID 31-6: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.474, -5.188, 0.053, 0.093 ID 32-8: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.444, -5.164, 0.054, 0.049 ID 33-9: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.476, -5.187, 0.052, 0.042 ID 34-10: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.569, -4.811, 0.126, 0.025 ID 35-12: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.551, -4.690, 0.142, 0.006 ID 36-13: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.475, -5.187, 0.053, 0.076 ID 37-14: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.477, -5.187, 0.052, 0.066 ID 38-15: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.444, -5.164, 0.054, 0.049 ID 39-16: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.551, -4.690, 0.142, 0.019 ID 40-18: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.476, -5.187, 0.052, 0.042 ID 41-19: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.445, -5.164, 0.054, 0.041 ID 42-20: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.452, -5.166, 0.053, 0.054 ID 43-21: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.481, -5.188, 0.051, 0.079 ID 44-22: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.480, -5.188, 0.051, 0.053 ID 45-23: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.454, -5.167, 0.053, 0.054 ID 46-24: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.444, -5.164, 0.054, 0.049 ID 47-25: * 20 6 64 Cmce 6.98 8e 4a 8f , vol=501.1 ų 0.570, -4.811, 0.125, 0.032 [Pair 5/262] vol=501.1 ų, spg=60, dims= 4.027 6.979 17.832: 1 WP choices. WP #1: spg=60, count=1, dof=7, n_wps=3, wyckoff=[['8d'], ['4c'], ['8d']] ID 48-1: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.682, -4.438, 0.042, 0.087 ID 49-2: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.988, -5.627, 0.003, 0.084 3.828, 0.998, 0.015, -0.0, 3.1s [best-energy-ok] ID 50-3: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.628, -4.669, 0.025, 0.071 ID 51-5: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.988, -5.626, 0.003, 0.084 3.847, 0.998, 0.015, -0.0, 4.5s ID 52-6: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.373, -4.984, 0.013, 0.065 Refinement failed; continuing search without refined metrics. ID 53-7: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.757, -5.410, 0.012, 0.083 [refine-failed] ID 54-8: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.359, -4.987, 0.020, 0.075 ID 55-10: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.521, -4.617, 0.033, 0.089 ID 56-11: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.988, -5.626, 0.003, 0.058 4.205, 0.998, 0.019, -0.2, 12.2s ID 57-12: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.366, -4.980, 0.000, 0.054 ID 58-13: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.365, -4.652, 0.028, 0.065 ID 59-16: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.754, -5.409, 0.015, 0.089 70.555, 0.490, 5.210, -28.5, 30.1s ID 60-17: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.988, -5.626, 0.003, 0.083 3.835, 0.998, 0.015, -0.0, 4.8s ID 61-18: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.355, -4.989, 0.016, 0.082 ID 62-19: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.374, -4.980, 0.005, 0.080 ID 63-22: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.734, -5.408, 0.014, 0.086 74.901, 0.425, 5.872, -30.5, 6.5s ID 64-23: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.375, -4.980, 0.002, 0.075 ID 65-24: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.386, -4.979, 0.003, 0.093 ID 66-25: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.374, -4.990, 0.021, 0.086 ID 67-26: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.372, -4.983, 0.014, 0.086 ID 68-28: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.442, -4.238, 0.063, 0.091 ID 69-29: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.443, -4.915, 0.006, 0.243 ID 70-30: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.371, -4.977, 0.000, 0.086 Refinement failed; continuing search without refined metrics. ID 71-31: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.741, -5.408, 0.013, 0.078 [refine-failed] ID 72-32: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.733, -5.376, 0.017, 0.271 67.445, 0.534, 4.761, -27.1, 51.5s ID 73-37: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.988, -5.626, 0.004, 0.094 3.830, 0.998, 0.015, -0.0, 3.0s ID 74-38: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.988, -5.627, 0.003, 0.086 3.870, 0.998, 0.016, -0.1, 4.3s ID 75-39: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.361, -4.987, 0.017, 0.081 ID 76-40: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.373, -4.978, 0.004, 0.063 ID 77-41: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.729, -5.409, 0.014, 0.094 75.616, 0.414, 5.984, -30.8, 6.3s ID 78-42: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.709, -5.227, 0.032, 0.061 81.335, 0.322, 6.924, -33.4, 1.4s ID 79-43: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.352, -4.990, 0.017, 0.075 ID 80-44: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.429, -4.984, 0.011, 0.086 ID 81-45: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.988, -5.626, 0.003, 0.094 3.830, 0.998, 0.015, -0.0, 3.2s ID 82-47: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.732, -5.409, 0.014, 0.067 75.321, 0.419, 5.938, -30.7, 6.4s ID 83-48: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.372, -4.977, 0.006, 0.075 ID 84-50: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.373, -4.979, 0.002, 0.057 Refinement failed; continuing search without refined metrics. ID 85-51: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.758, -5.409, 0.014, 0.087 [refine-failed] Refinement failed; continuing search without refined metrics. ID 86-52: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.757, -5.409, 0.014, 0.085 [refine-failed] ID 87-53: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.459, -4.494, 0.043, 0.076 ID 88-54: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.411, -4.657, 0.028, 0.101 ID 89-55: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.988, -5.627, 0.004, 0.089 3.837, 0.998, 0.015, -0.0, 13.2s ID 90-56: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.432, -4.979, 0.001, 0.064 ID 91-57: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.492, -4.462, 0.133, 0.089 ID 92-59: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.377, -4.980, 0.005, 0.069 ID 93-60: * 20 10 60 Pbcn 6.98 8d 4c 8d , vol=501.1 ų 0.987, -5.626, 0.004, 0.066 3.840, 0.998, 0.015, -0.0, 5.4s Metrics: Wr=3.8283, R2=0.9985, Chi2=0.0153, score=-0.0366, accepted=True, E=-5.6268, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8283, R2=0.9985, Chi2=0.0153 Best structure saved to 0510/cifs/Match_Co2IPr2_60.cif Accepted solution: spg=60, Wr=3.8283, R2=0.9985, Chi2=0.0153, score=-0.0366, E=-5.6268, dE=0.0000, Good fit found early: spg=60, R2=0.9985, Chi2=0.0153, dE_global=0.0000. Stopping search after pair 5/262 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 20.2s 2) Structure inference: 22m 05.9s Total: 36m 26.1s Best solution: spg=60, Wr=3.8283, R2=0.9985, Chi2=0.0153, score=-0.0366, E=-5.6268, dE=0.0000, Return best result in spg=60. Best inferred-SG score observed: -0.0366