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Ba3P4_43

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBa3P4
Crystal Systemorthorhombic
Input SG43
Solved SG15
R20.998
Chi20.0605
Rwp/Wr4.3326
Statusaccepted
Valid Structures68
Candidates40
Total Time43m 37.0s
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Search Details

Phase 1 SGs36
Phase 2 Pairs27
Refined Structures36
Refine Failures12
Reached maximum structure limit and Stop further generation.
Log Preview

27    1     26    999.8       0.0189   307       28       0.367       11.417    25.185     3.477


[Pair 1/27] vol=864.3 Å³, spg=15, dims=   6.245    15.015     9.735    71.230: 2 WP choices.
WP #1: spg=15, count=1, dof=10, n_wps=4, wyckoff=[['8f', '4e'], ['8f', '8f']]
ID  1-2: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.982, -4.771, 0.012, 0.170  4.335,  0.998,  0.061, -0.2, 14.3s [best-energy-ok]
ID  2-3: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.970, -4.768, 0.013, 0.194  4.340,  0.998,  0.061, -0.3, 26.4s
ID  3-4: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.786, -4.641, 0.015, 0.065 79.531,  0.338, 20.401, -35.4, 23.0s
  Refinement failed; continuing search without refined metrics.
ID  4-5: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.881, -4.339, 0.040, 0.065 [refine-failed]
ID  5-6: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.679, -4.487, 0.014, 0.096
ID  6-7: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.795, -4.661, 0.007, 0.058 78.524,  0.355, 19.888, -34.9, 18.0s
  Refinement failed; continuing search without refined metrics.
ID  7-10: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.767, -4.572, 0.001, 0.089 [refine-failed]
ID  8-12: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.976, -4.807, 0.012, 0.086  4.333,  0.998,  0.061, -0.2, 22.0s [best-energy-ok]
ID  9-13: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.927, -4.547, 0.038, 0.286 56.840,  0.662, 10.420, -23.8, 3.3s
  Refinement failed; continuing search without refined metrics.
ID 10-14: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.943, -4.761, 0.029, 0.077 [refine-failed]
ID 11-17: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.824, -4.665, 0.007, 0.080 67.985,  0.516, 14.908, -29.4, 13.3s
ID 12-18: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.701, -4.671, 0.039, 0.080 92.918,  0.097, 27.847, -42.6, 6.8s
  Refinement failed; continuing search without refined metrics.
ID 13-19: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.710, -4.518, 0.001, 0.065 [refine-failed]
ID 14-20: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.671, -4.589, 0.005, 0.070
ID 15-22: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.855, -4.570, 0.028, 0.091 66.255,  0.541, 14.158, -28.5, 40.7s
ID 16-24: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.976, -4.847, 0.016, 0.143  4.627,  0.998,  0.069, -0.4, 16.4s
ID 17-26: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.970, -4.772, 0.010, 0.080  4.703,  0.998,  0.071, -0.4, 10.7s
ID 18-27: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.651, -4.665, 0.021, 0.080
  Refinement failed; continuing search without refined metrics.
ID 19-28: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.721, -4.505, 0.004, 0.087 [refine-failed]
ID 20-30: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.691, -4.460, 0.022, 0.076
  Refinement failed; continuing search without refined metrics.
ID 21-31: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.886, -4.543, 0.049, 0.065 [refine-failed]
ID 22-32: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.642, -4.516, 0.045, 0.123
ID 23-35: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.673, -4.611, 0.003, 0.083
ID 24-36: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.658, -4.594, 0.009, 0.075
ID 25-39: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.653, -4.645, 0.021, 0.187
ID 26-41: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.824, -4.589, 0.022, 0.392 77.803,  0.367, 19.524, -34.5, 21.1s
ID 27-42: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.705, -4.674, 0.039, 0.097 94.242,  0.071, 28.646, -43.3, 5.3s
ID 28-43: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.985, -4.799, 0.007, 0.054  4.336,  0.998,  0.061, -0.2, 8.4s
ID 29-44: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.609, -4.571, 0.050, 0.075
ID 30-45: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.756, -4.641, 0.039, 0.092 87.197,  0.204, 24.523, -39.5, 4.1s
ID 31-47: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.841, -4.551, 0.024, 0.079 74.947,  0.412, 18.117, -33.0, 7.3s
ID 32-51: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.637, -4.543, 0.007, 0.084
ID 33-52: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.717, -4.454, 0.007, 0.092 85.487,  0.235, 23.571, -38.6, 7.6s
  Refinement failed; continuing search without refined metrics.
ID 34-54: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.935, -4.662, 0.015, 0.082 [refine-failed]
ID 35-55: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.753, -4.572, 0.001, 0.070 80.180,  0.327, 20.735, -35.7, 41.7s
ID 36-56: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.713, -4.676, 0.034, 0.078 92.473,  0.105, 27.581, -42.3, 5.8s
ID 37-59: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.743, -4.609, 0.014, 0.063 89.590,  0.160, 25.888, -40.8, 7.1s
ID 38-61: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.987, -4.784, 0.001, 0.092  4.343,  0.998,  0.061, -0.3, 8.3s
ID 39-62: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.986, -4.799, 0.008, 0.078  4.341,  0.998,  0.061, -0.3, 6.7s
ID 40-63: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.686, -4.559, 0.044, 0.087
ID 41-64: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.666, -4.600, 0.012, 0.088
ID 42-66: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.736, -4.588, 0.012, 0.081 84.332,  0.256, 22.938, -37.9, 6.0s
ID 43-67: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.769, -4.580, 0.005, 0.096 75.920,  0.397, 18.590, -33.5, 3.6s
  Refinement failed; continuing search without refined metrics.
ID 44-69: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.892, -4.663, 0.010, 0.087 [refine-failed]
ID 45-70: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.731, -4.438, 0.001, 0.060 84.072,  0.260, 22.797, -37.8, 9.8s
  Refinement failed; continuing search without refined metrics.
ID 46-71: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.868, -4.484, 0.031, 0.259 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 47-73: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.913, -4.522, 0.024, 0.089 [refine-failed]
ID 48-75: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.603, -4.194, 0.033, 0.063
ID 49-77: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.748, -4.641, 0.040, 0.075 88.650,  0.178, 25.348, -40.3, 10.6s
ID 50-78: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.978, -4.755, 0.016, 0.306  4.338,  0.998,  0.061, -0.3, 8.4s
ID 51-80: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.986, -4.799, 0.007, 0.057  4.337,  0.998,  0.061, -0.3, 7.5s
ID 52-81: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.714, -4.676, 0.034, 0.078 91.567,  0.123, 27.043, -41.9, 7.5s
ID 53-82: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.664, -4.297, 0.018, 0.096
  Refinement failed; continuing search without refined metrics.
ID 54-85: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.723, -4.386, 0.033, 0.068 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 55-86: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.975, -4.819, 0.014, 0.334 [refine-failed]
ID 56-87: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.709, -4.675, 0.037, 0.090 93.159,  0.092, 27.992, -42.7, 12.0s
ID 57-88: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.601, -4.491, 0.026, 0.057
ID 58-91: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.715, -4.639, 0.004, 0.206 87.745,  0.194, 24.832, -39.8, 4.3s
ID 59-92: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.697, -4.670, 0.018, 0.247
ID 60-93: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.670, -4.457, 0.005, 0.093
ID 61-94: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.679, -4.516, 0.007, 0.090
ID 62-97: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.709, -4.294, 0.015, 0.092
ID 63-98: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.707, -4.674, 0.039, 0.056 94.221,  0.071, 28.633, -43.3, 5.0s
ID 64-99: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.977, -4.848, 0.016, 0.095  4.817,  0.998,  0.075, -0.4, 16.4s
ID 65-102: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.694, -4.606, 0.014, 0.066
ID 66-103: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.753, -4.584, 0.008, 0.259 80.975,  0.314, 21.148, -36.1, 10.5s
ID 67-104: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.969, -4.773, 0.011, 0.062  4.679,  0.998,  0.071, -0.4, 16.8s
ID 68-106: * 28  14   15 C2/c           4.12 8f 4e 8f 8f ,  vol=864.3 Å³ 0.977, -4.848, 0.016, 0.061  4.700,  0.998,  0.071, -0.4, 18.5s
Metrics: Wr=4.3326, R2=0.9980, Chi2=0.0605, score=-0.2481, accepted=True, E=-4.8069, dE=0.0413
Early stop: excellent solution found.

Final refinement results: Wr=4.3326, R2=0.9980, Chi2=0.0605
Best structure saved to 0510/cifs/Match_Ba3P4_15.cif
Accepted solution: spg=15, Wr=4.3326, R2=0.9980, Chi2=0.0605, score=-0.2481, E=-4.8069, dE=0.0413, 
Good fit found early: spg=15, R2=0.9980, Chi2=0.0605, dE_global=0.0413. Stopping search after pair 1/27 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 10.7s
  2) Structure inference: 33m 26.3s
  Total: 43m 37.0s
Best solution: spg=15, Wr=4.3326, R2=0.9980, Chi2=0.0605, score=-0.2481, E=-4.8069, dE=0.0413, 
Return best result in spg=15.
Best inferred-SG score observed: -0.2481