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O2Zr_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO2Zr
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.999
Chi20.0405
Rwp/Wr2.9908
Statusaccepted
Valid Structures170
Candidates703
Total Time50m 41.0s
Search Details
Phase 1 SGs145
Phase 2 Pairs438
Refined Structures84
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 8/438] vol=148.7 ų, spg=25, dims= 7.760 5.504 3.481: 1 WP choices. WP #1: spg=25, count=1, dof=12, n_wps=9, wyckoff=[['2h', '2h', '1d', '1d', '1c', '1c'], ['2g', '1b', '1a']] [Pair 9/438] vol=148.7 ų, spg=18, dims= 3.481 5.504 7.760: 1 WP choices. WP #1: spg=18, count=1, dof=8, n_wps=4, wyckoff=[['4c', '2b', '2a'], ['4c']] ID 98-4: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.600, -8.780, 0.170, 0.065 ID 99-5: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.743, -7.094, 0.200, 0.053 ID 100-7: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.661, -8.272, 0.022, 0.099 ID 101-8: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.600, -8.779, 0.166, 0.090 ID 102-9: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.559, -8.392, 0.140, 0.079 ID 103-11: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.672, -8.180, 0.083, 0.087 ID 104-15: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.615, -8.842, 0.145, 0.073 ID 105-16: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.601, -8.780, 0.171, 0.096 ID 106-17: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.615, -8.842, 0.146, 0.099 ID 107-22: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.613, -8.842, 0.142, 0.076 ID 108-23: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.697, -8.191, 0.046, 0.083 ID 109-24: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.704, -6.855, 0.201, 0.068 ID 110-25: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.630, -8.242, 0.027, 0.083 ID 111-29: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.597, -8.780, 0.165, 0.084 ID 112-33: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.660, -8.272, 0.025, 0.091 ID 113-35: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.596, -8.780, 0.163, 0.092 ID 114-36: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.559, -8.392, 0.138, 0.059 ID 115-40: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.596, -8.780, 0.167, 0.071 ID 116-42: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.701, -8.252, 0.154, 0.085 ID 117-43: * 12 11 18 P21212 5.50 4c 2b 2a 4c , vol=148.7 ų 0.639, -8.241, 0.026, 0.079 [Pair 10/438] vol=148.7 ų, spg=17, dims= 7.760 5.504 3.481: 1 WP choices. WP #1: spg=17, count=1, dof=8, n_wps=4, wyckoff=[['4e', '2b', '2a'], ['4e']] ID 118-5: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.675, -8.013, 0.039, 0.083 ID 119-6: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.607, -7.698, 0.178, 0.088 ID 120-8: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.765, -8.491, 0.252, 0.089 ID 121-11: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.633, -8.542, 0.181, 0.080 ID 122-22: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.607, -8.234, 0.115, 0.082 ID 123-23: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.626, -7.886, 0.180, 0.068 ID 124-25: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.542, -7.827, 0.119, 0.094 ID 125-28: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.618, -7.965, 0.080, 0.069 ID 126-29: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.732, -8.394, 0.106, 0.093 ID 127-33: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.650, -7.463, 0.064, 0.074 ID 128-36: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.733, -8.394, 0.096, 0.082 ID 129-38: * 12 11 17 P2221 5.50 4e 2b 2a 4e , vol=148.7 ų 0.648, -7.464, 0.067, 0.067 [Pair 11/438] vol=148.7 ų, spg=19, dims= 3.481 7.760 5.504: 1 WP choices. WP #1: spg=19, count=10, dof=9, n_wps=3, wyckoff=[['4a', '4a'], ['4a']] ID 130-1: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.662, -9.333, 0.060, 0.055 ID 131-2: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.782, -9.280, 0.062, 0.092 63.508, 0.567, 18.259, -28.2, 2.2s [best-energy-ok] ID 132-3: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.775, -9.224, 0.016, 0.073 66.610, 0.524, 20.087, -29.9, 2.1s ID 133-4: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.725, -7.765, 0.020, 0.068 ID 134-5: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.773, -9.281, 0.057, 0.087 65.365, 0.542, 19.343, -29.2, 1.6s ID 135-6: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.975, -9.480, 0.004, 0.037 2.995, 0.999, 0.041, 0.3, 3.8s [best-energy-ok] ID 136-7: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.976, -9.480, 0.004, 0.071 2.992, 0.999, 0.041, 0.3, 3.0s [best-energy-ok] ID 137-8: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.847, -9.092, 0.052, 0.098 58.117, 0.638, 15.291, -25.3, 2.0s ID 138-9: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.771, -9.281, 0.063, 0.090 65.360, 0.542, 19.340, -29.2, 2.0s ID 139-10: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.767, -9.225, 0.008, 0.071 67.854, 0.506, 20.844, -30.6, 1.9s ID 140-11: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.860, -9.095, 0.032, 0.078 57.416, 0.646, 14.925, -25.0, 2.0s ID 141-12: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.766, -9.226, 0.013, 0.073 67.644, 0.509, 20.715, -30.4, 2.1s ID 142-13: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.975, -9.480, 0.003, 0.050 34.236, 0.874, 5.306, -13.4, 3.3s ID 143-14: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.772, -9.282, 0.065, 0.069 64.987, 0.547, 19.120, -29.0, 1.9s ID 144-15: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.980, -9.479, 0.011, 0.085 2.997, 0.999, 0.041, 0.3, 3.3s ID 145-16: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.974, -9.480, 0.001, 0.062 2.999, 0.999, 0.041, 0.3, 10.9s ID 146-17: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.789, -9.276, 0.034, 0.062 60.099, 0.613, 16.352, -26.4, 2.9s ID 147-19: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.859, -9.097, 0.026, 0.088 57.199, 0.649, 14.812, -24.9, 1.6s ID 148-20: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.976, -9.480, 0.002, 0.041 3.008, 0.999, 0.041, 0.3, 2.3s ID 149-21: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.810, -7.739, 0.034, 0.055 61.504, 0.594, 17.125, -27.1, 2.9s ID 150-22: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.880, -8.908, 0.033, 0.085 30.425, 0.901, 4.191, -11.7, 3.0s ID 151-23: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.784, -9.276, 0.029, 0.092 60.178, 0.612, 16.395, -26.4, 3.0s ID 152-24: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.759, -9.278, 0.053, 0.090 64.477, 0.554, 18.821, -28.7, 2.9s ID 153-25: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.811, -9.086, 0.087, 0.085 61.584, 0.593, 17.170, -27.2, 2.2s ID 154-28: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.798, -9.276, 0.041, 0.173 59.824, 0.616, 16.202, -26.2, 2.8s ID 155-29: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.978, -9.480, 0.007, 0.075 2.999, 0.999, 0.041, 0.3, 2.6s ID 156-30: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.664, -9.332, 0.056, 0.058 ID 157-31: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.976, -9.480, 0.006, 0.091 3.003, 0.999, 0.041, 0.3, 2.3s ID 158-32: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.852, -9.178, 0.085, 0.092 54.425, 0.682, 13.410, -23.4, 2.1s ID 159-33: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.763, -9.280, 0.067, 0.054 65.054, 0.546, 19.159, -29.0, 2.4s ID 160-35: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.851, -9.178, 0.088, 0.085 55.234, 0.673, 13.812, -23.8, 1.8s ID 161-36: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.979, -9.480, 0.007, 0.053 21.478, 0.951, 2.088, -7.6, 1.8s ID 162-37: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.970, -9.479, 0.001, 0.091 2.998, 0.999, 0.041, 0.3, 2.3s ID 163-38: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.979, -9.480, 0.006, 0.081 3.000, 0.999, 0.041, 0.3, 2.0s ID 164-39: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.978, -9.480, 0.006, 0.086 19.017, 0.961, 1.637, -6.5, 2.3s ID 165-40: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.860, -9.097, 0.023, 0.066 56.920, 0.653, 14.668, -24.7, 2.5s ID 166-41: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.596, -8.281, 0.101, 0.080 ID 167-42: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.974, -9.480, 0.001, 0.055 25.971, 0.928, 3.054, -9.6, 2.0s ID 168-43: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.964, -9.478, 0.003, 0.087 2.991, 0.999, 0.040, 0.3, 2.9s [best-energy-ok] ID 169-44: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.852, -9.177, 0.088, 0.094 55.191, 0.673, 13.790, -23.8, 1.6s ID 170-45: * 12 12 19 P212121 5.50 4a 4a 4a , vol=148.7 ų 0.767, -9.225, 0.014, 0.063 67.523, 0.511, 20.641, -30.4, 1.9s Metrics: Wr=2.9908, R2=0.9990, Chi2=0.0405, score=0.2942, accepted=True, E=-9.4782, dE=0.0021 Early stop: excellent solution found. Final refinement results: Wr=2.9908, R2=0.9990, Chi2=0.0405 Best structure saved to 0510/cifs/Match_O2Zr_19.cif Accepted solution: spg=19, Wr=2.9908, R2=0.9990, Chi2=0.0405, score=0.2942, E=-9.4782, dE=0.0021, Good fit found early: spg=19, R2=0.9990, Chi2=0.0405, dE_global=0.0021. Stopping search after pair 11/438 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 04.8s 2) Structure inference: 39m 36.2s Total: 50m 41.0s Best solution: spg=19, Wr=2.9908, R2=0.9990, Chi2=0.0405, score=0.2942, E=-9.4782, dE=0.0021, Return best result in spg=19. Best inferred-SG score observed: 0.2942