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BaOSZn_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaOSZn
Crystal Systemorthorhombic
Input SG63
Solved SG9
R20.9981
Chi20.0228
Rwp/Wr4.2242
Statusaccepted
Valid Structures216
Candidates338
Total Time2h 5m 15.0s
Search Details
Phase 1 SGs86
Phase 2 Pairs57
Refined Structures109
Refine Failures9
Reached maximum structure limit and Stop further generation.
Log Preview
ID 137-58: * 16 11 62 Pnma 5.16 4c 4c 4c 4c , vol=322.6 ų 0.846, -4.468, 0.046, 0.086 65.377, 0.552, 5.464, -26.4, 30.8s ID 138-60: * 16 11 62 Pnma 5.16 4c 4c 4c 4c , vol=322.6 ų 0.857, -3.820, 0.057, 0.199 52.651, 0.710, 3.544, -20.7, 6.3s ID 139-64: * 16 11 62 Pnma 5.16 4c 4c 4c 4c , vol=322.6 ų 0.583, -3.967, 0.047, 0.098 [Pair 6/57] vol=322.8 ų, spg=9, dims= 3.993 13.041 6.200 89.980: 1 WP choices. WP #1: spg=9, count=1, dof=12, n_wps=4, wyckoff=[['4a'], ['4a'], ['4a'], ['4a']] ID 140-1: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.983, -4.763, 0.008, 0.082 7.825, 0.994, 0.078, -1.7, 3.8s [best-energy-ok] ID 141-2: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.937, -3.892, 0.023, 0.097 9.106, 0.991, 0.106, -2.2, 5.5s ID 142-3: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.668, -4.667, 0.020, 0.079 ID 143-4: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.675, -4.525, 0.035, 0.058 ID 144-5: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.984, -4.764, 0.006, 0.079 4.280, 0.998, 0.023, -0.2, 3.6s [best-energy-ok] ID 145-6: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.824, -4.687, 0.017, 0.088 69.393, 0.496, 6.156, -28.2, 25.0s ID 146-7: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.681, -4.668, 0.019, 0.075 ID 147-8: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.780, -4.496, 0.070, 0.047 68.780, 0.505, 6.047, -28.0, 34.7s ID 148-9: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.983, -4.763, 0.008, 0.080 4.224, 0.998, 0.023, -0.2, 4.4s [best-energy-ok] ID 149-10: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.736, -4.286, 0.074, 0.071 82.084, 0.294, 8.613, -34.1, 7.3s ID 150-12: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.650, -4.666, 0.020, 0.080 ID 151-13: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.633, -3.922, 0.022, 0.057 ID 152-15: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.648, -4.600, 0.022, 0.086 ID 153-16: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.877, -4.398, 0.022, 0.072 50.298, 0.735, 3.234, -19.7, 5.8s ID 154-17: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.812, -4.687, 0.019, 0.051 70.422, 0.481, 6.339, -28.7, 22.1s ID 155-18: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.725, -4.670, 0.018, 0.068 75.522, 0.403, 7.291, -31.1, 15.9s ID 156-19: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.780, -4.496, 0.070, 0.079 71.662, 0.462, 6.565, -29.3, 30.4s ID 157-20: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.625, -4.599, 0.026, 0.081 ID 158-21: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.983, -4.762, 0.008, 0.078 4.236, 0.998, 0.023, -0.2, 4.0s ID 159-22: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.609, -3.862, 0.057, 0.097 ID 160-23: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.984, -4.763, 0.007, 0.076 4.666, 0.998, 0.028, -0.4, 4.0s ID 161-25: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.832, -4.397, 0.032, 0.063 59.794, 0.626, 4.570, -23.9, 7.3s ID 162-26: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.925, -4.195, 0.109, 0.097 11.404, 0.986, 0.166, -3.1, 14.3s ID 163-27: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.817, -4.529, 0.040, 0.058 66.004, 0.544, 5.569, -26.7, 47.8s ID 164-28: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.904, -4.686, 0.015, 0.059 57.455, 0.654, 4.220, -22.8, 42.8s ID 165-29: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.655, -4.600, 0.024, 0.075 ID 166-30: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.574, -4.011, 0.046, 0.075 ID 167-33: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.707, -4.004, 0.030, 0.072 ID 168-35: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.616, -3.867, 0.023, 0.064 ID 169-36: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.842, -3.996, 0.026, 0.080 60.159, 0.621, 4.626, -24.1, 23.8s ID 170-37: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.899, -4.012, 0.049, 0.078 13.793, 0.980, 0.243, -4.1, 47.9s ID 171-38: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.779, -4.682, 0.021, 0.170 73.061, 0.441, 6.823, -29.9, 35.4s ID 172-39: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.890, -4.010, 0.045, 0.079 15.595, 0.975, 0.311, -4.8, 52.0s ID 173-40: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.667, -4.526, 0.036, 0.074 ID 174-42: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.746, -4.669, 0.018, 0.059 75.212, 0.408, 7.231, -30.9, 8.5s ID 175-43: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.853, -4.686, 0.016, 0.095 64.342, 0.566, 5.292, -25.9, 47.3s ID 176-44: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.907, -3.930, 0.026, 0.080 14.100, 0.979, 0.254, -4.2, 43.3s ID 177-45: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.984, -4.764, 0.006, 0.078 4.231, 0.998, 0.023, -0.2, 5.9s ID 178-46: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.690, -4.669, 0.019, 0.070 ID 179-47: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.641, -4.004, 0.040, 0.067 ID 180-48: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.653, -4.599, 0.024, 0.085 ID 181-49: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.667, -4.526, 0.035, 0.075 ID 182-51: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.653, -4.666, 0.019, 0.075 ID 183-52: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.955, -3.870, 0.032, 0.070 10.646, 0.988, 0.145, -2.8, 22.8s ID 184-53: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.673, -4.592, 0.018, 0.069 ID 185-54: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.759, -4.528, 0.034, 0.070 72.304, 0.452, 6.683, -29.6, 42.6s Refinement failed; continuing search without refined metrics. ID 186-55: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.934, -3.894, 0.019, 0.088 [refine-failed] ID 187-56: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.983, -4.764, 0.007, 0.082 4.266, 0.998, 0.023, -0.2, 12.3s ID 188-57: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.764, -3.821, 0.059, 0.072 ID 189-58: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.766, -3.942, 0.032, 0.071 ID 190-59: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.891, -4.433, 0.017, 0.071 53.565, 0.699, 3.668, -21.1, 2.1s ID 191-60: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.979, -4.762, 0.010, 0.072 4.353, 0.998, 0.024, -0.2, 5.8s ID 192-61: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.982, -4.762, 0.009, 0.070 4.232, 0.998, 0.023, -0.2, 3.8s ID 193-62: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.836, -3.996, 0.026, 0.084 61.231, 0.607, 4.793, -24.5, 35.7s ID 194-63: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.607, -4.531, 0.058, 0.068 ID 195-64: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.984, -4.763, 0.008, 0.095 4.226, 0.998, 0.023, -0.2, 3.7s ID 196-65: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.892, -4.011, 0.050, 0.080 14.965, 0.977, 0.286, -4.6, 59.3s ID 197-66: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.616, -4.005, 0.030, 0.076 ID 198-67: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.983, -4.763, 0.008, 0.077 4.233, 0.998, 0.023, -0.2, 4.1s ID 199-68: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.861, -3.932, 0.024, 0.068 54.915, 0.684, 3.855, -21.7, 23.5s ID 200-69: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.949, -3.897, 0.026, 0.075 4.281, 0.998, 0.023, -0.2, 14.0s Refinement failed; continuing search without refined metrics. ID 201-70: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.899, -4.433, 0.015, 0.063 [refine-failed] ID 202-71: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.614, -4.321, 0.090, 0.069 ID 203-72: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.636, -3.922, 0.022, 0.075 ID 204-73: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.638, -4.600, 0.022, 0.086 ID 205-74: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.826, -4.687, 0.018, 0.078 68.723, 0.505, 6.037, -27.9, 30.8s ID 206-75: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.897, -4.012, 0.047, 0.123 13.538, 0.981, 0.234, -4.0, 22.5s ID 207-76: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.782, -4.529, 0.037, 0.050 70.173, 0.484, 6.295, -28.6, 56.5s ID 208-77: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.983, -4.764, 0.007, 0.183 23.461, 0.942, 0.704, -8.1, 2.9s ID 209-78: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.815, -4.687, 0.019, 0.088 70.073, 0.486, 6.277, -28.6, 21.5s ID 210-80: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.906, -4.429, 0.011, 0.085 20.718, 0.955, 0.549, -7.0, 52.7s ID 211-82: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.886, -3.933, 0.024, 0.085 52.193, 0.715, 3.482, -20.5, 2.9s ID 212-84: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.674, -4.668, 0.020, 0.053 ID 213-85: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.984, -4.764, 0.007, 0.080 4.225, 0.998, 0.023, -0.2, 3.7s ID 214-86: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.582, -4.010, 0.046, 0.077 ID 215-87: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.887, -4.432, 0.011, 0.091 53.240, 0.703, 3.623, -21.0, 2.4s ID 216-88: * 16 16 9 Cc 5.16 4a 4a 4a 4a , vol=322.8 ų 0.647, -4.665, 0.020, 0.095 Metrics: Wr=4.2242, R2=0.9981, Chi2=0.0228, score=-0.1971, accepted=True, E=-4.7629, dE=0.0016 Early stop: excellent solution found. Final refinement results: Wr=4.2242, R2=0.9981, Chi2=0.0228 Best structure saved to 0510/cifs/Match_BaOSZn_9.cif Accepted solution: spg=9, Wr=4.2242, R2=0.9981, Chi2=0.0228, score=-0.1971, E=-4.7629, dE=0.0016, Good fit found early: spg=9, R2=0.9981, Chi2=0.0228, dE_global=0.0016. Stopping search after pair 6/57 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 45.7s 2) Structure inference: 1h 58m 29.3s Total: 2h 5m 15.0s Best solution: spg=9, Wr=4.2242, R2=0.9981, Chi2=0.0228, score=-0.1971, E=-4.7629, dE=0.0016, Return best result in spg=9. Best inferred-SG score observed: -0.1971