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CeZn3_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCeZn3
Crystal Systemorthorhombic
Input SG63
Solved SG36
R20.9986
Chi20.0298
Rwp/Wr3.67
Statusaccepted
Valid Structures171
Candidates190
Total Time40m 23.1s
Search Details
Phase 1 SGs96
Phase 2 Pairs139
Refined Structures62
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
WP #1: spg=59, count=7, dof=8, n_wps=5, wyckoff=[['4f'], ['4e', '4e', '2b', '2a']] ID 101-2: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.484, 0.203, 0.072, 0.178 ID 102-13: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.508, -2.115, 0.092, 0.061 ID 103-21: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.506, -2.115, 0.091, 0.087 ID 104-23: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.558, -2.132, 0.087, 0.088 ID 105-39: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.563, -2.114, 0.091, 0.078 [Pair 7/139] vol=314.0 ų, spg=59, dims= 4.621 10.382 6.546: 1 WP choices. WP #1: spg=59, count=7, dof=8, n_wps=5, wyckoff=[['4f'], ['4e', '4e', '2b', '2a']] ID 106-6: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.479, -2.065, 0.015, 0.067 ID 107-10: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.591, -2.093, 0.008, 0.063 ID 108-13: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.595, -2.093, 0.008, 0.062 ID 109-14: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.205, 3.812, 0.149, 0.087 ID 110-17: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.593, -2.094, 0.008, 0.078 ID 111-18: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.495, -2.068, 0.014, 0.081 ID 112-26: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.444, -2.025, 0.031, 0.086 ID 113-29: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.592, -2.093, 0.008, 0.084 ID 114-42: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.587, -2.095, 0.008, 0.085 ID 115-45: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.610, -2.090, 0.008, 0.092 ID 116-46: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.542, -2.068, 0.012, 0.096 ID 117-49: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.590, -2.094, 0.008, 0.078 ID 118-50: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.494, -2.068, 0.014, 0.095 ID 119-53: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.624, -2.071, 0.012, 0.079 [Pair 8/139] vol=314.0 ų, spg=59, dims= 6.546 4.621 10.382: 1 WP choices. WP #1: spg=59, count=7, dof=8, n_wps=5, wyckoff=[['4f'], ['4e', '4e', '2b', '2a']] ID 120-21: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.521, -2.088, 0.085, 0.084 ID 121-23: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.676, 0.919, 0.045, 0.198 ID 122-28: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.722, -2.368, 0.046, 0.095 90.328, 0.150, 18.074, -39.5, 4.7s [best-energy-ok] ID 123-31: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.580, -2.092, 0.088, 0.089 ID 124-39: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.490, -2.194, 0.059, 0.093 ID 125-43: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.434, 2.458, 0.042, 0.483 ID 126-57: * 16 11 59 Pmmn 7.11 4f 4e 4e 2b 2a , vol=314.0 ų 0.491, -2.194, 0.058, 0.100 Metrics: Wr=90.3279, R2=0.1504, Chi2=18.0741, score=-39.5204, accepted=False, E=-2.3675, dE=0.0732 Final refinement results: Wr=90.3279, R2=0.1504, Chi2=18.0741 Best structure saved to 0510/cifs/Match_CeZn3_59.cif [Pair 9/139] vol=314.0 ų, spg=36, dims= 4.621 10.382 6.546: 1 WP choices. WP #1: spg=36, count=1, dof=8, n_wps=4, wyckoff=[['4a'], ['4a', '4a', '4a']] ID 127-1: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.083 3.920, 0.998, 0.034, -0.1, 5.0s [best-energy-ok] ID 128-2: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.069 3.923, 0.998, 0.034, -0.1, 4.7s ID 129-3: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.093 3.706, 0.999, 0.030, 0.0, 3.9s [best-energy-ok] ID 130-4: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.089 3.918, 0.998, 0.034, -0.1, 4.4s ID 131-5: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.724, 0.005, 0.095 3.911, 0.998, 0.034, -0.1, 4.2s ID 132-6: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.723, 0.004, 0.099 3.914, 0.998, 0.034, -0.1, 4.5s ID 133-7: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.083 3.917, 0.998, 0.034, -0.1, 4.4s ID 134-8: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.080 3.915, 0.998, 0.034, -0.1, 4.3s ID 135-11: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.949, -2.306, 0.043, 0.148 55.630, 0.678, 6.855, -22.6, 2.1s ID 136-12: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.680, -2.233, 0.062, 0.071 ID 137-14: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.059 3.735, 0.999, 0.031, -0.0, 4.0s ID 138-18: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.089 3.917, 0.998, 0.034, -0.1, 4.3s ID 139-19: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.724, 0.005, 0.091 3.920, 0.998, 0.034, -0.1, 11.9s ID 140-20: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.986, -2.704, 0.001, 0.498 3.977, 0.998, 0.035, -0.1, 4.2s ID 141-21: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.077 3.734, 0.999, 0.031, -0.0, 3.4s ID 142-22: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.004, 0.055 3.916, 0.998, 0.034, -0.1, 4.1s ID 143-24: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.055 3.921, 0.998, 0.034, -0.1, 4.8s ID 144-25: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.068 3.733, 0.999, 0.031, -0.0, 3.5s ID 145-26: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.060 3.720, 0.999, 0.031, 0.0, 3.7s ID 146-28: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.079 3.921, 0.998, 0.034, -0.1, 4.1s ID 147-29: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.054 6.149, 0.996, 0.084, -1.0, 3.5s ID 148-30: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.099 3.732, 0.999, 0.031, -0.0, 3.4s ID 149-31: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.521, -1.708, 0.104, 0.074 ID 150-32: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.863, -2.207, 0.043, 0.068 66.244, 0.543, 9.721, -27.6, 19.9s ID 151-35: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.050 3.754, 0.999, 0.031, -0.0, 3.5s ID 152-36: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.070 3.671, 0.999, 0.030, 0.0, 3.3s [best-energy-ok] ID 153-37: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.076 3.731, 0.999, 0.031, -0.0, 3.6s ID 154-38: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.059 3.735, 0.999, 0.031, -0.0, 3.5s ID 155-41: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.093 3.734, 0.999, 0.031, -0.0, 3.5s ID 156-42: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.076 3.736, 0.999, 0.031, -0.0, 3.7s ID 157-44: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.075 3.917, 0.998, 0.034, -0.1, 4.1s ID 158-45: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.724, 0.004, 0.096 3.921, 0.998, 0.034, -0.1, 4.0s ID 159-47: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.071 3.919, 0.998, 0.034, -0.1, 4.2s ID 160-48: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.005, 0.071 3.914, 0.998, 0.034, -0.1, 4.0s ID 161-49: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.982, -2.700, 0.003, 0.336 3.922, 0.998, 0.034, -0.1, 3.7s ID 162-50: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.069 3.749, 0.999, 0.031, -0.0, 3.7s ID 163-51: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.069 3.670, 0.999, 0.030, 0.0, 3.2s [best-energy-ok] ID 164-52: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.887, -2.266, 0.055, 0.079 66.717, 0.537, 9.860, -27.9, 17.5s ID 165-53: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.725, 0.005, 0.086 3.734, 0.999, 0.031, -0.0, 3.4s ID 166-55: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.088 3.917, 0.998, 0.034, -0.1, 4.3s ID 167-56: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.094 3.919, 0.998, 0.034, -0.1, 4.2s ID 168-58: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.990, -2.724, 0.004, 0.070 3.739, 0.999, 0.031, -0.0, 3.4s ID 169-62: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.086 3.741, 0.999, 0.031, -0.0, 4.1s ID 170-63: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.086 3.678, 0.999, 0.030, 0.0, 10.4s ID 171-64: * 16 11 36 Cmc21 7.11 4a 4a 4a 4a , vol=314.0 ų 0.991, -2.725, 0.004, 0.084 3.916, 0.998, 0.034, -0.1, 4.5s Metrics: Wr=3.6700, R2=0.9986, Chi2=0.0298, score=0.0239, accepted=True, E=-2.7252, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.6700, R2=0.9986, Chi2=0.0298 Best structure saved to 0510/cifs/Match_CeZn3_36.cif Accepted solution: spg=36, Wr=3.6700, R2=0.9986, Chi2=0.0298, score=0.0239, E=-2.7252, dE=0.0001, Good fit found early: spg=36, R2=0.9986, Chi2=0.0298, dE_global=0.0001. Stopping search after pair 9/139 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 12.6s 2) Structure inference: 32m 10.5s Total: 40m 23.1s Best solution: spg=36, Wr=3.6700, R2=0.9986, Chi2=0.0298, score=0.0239, E=-2.7252, dE=0.0001, Return best result in spg=36. Best inferred-SG score observed: 0.0239