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Ni4P4Ta5_87
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNi4P4Ta5
Crystal Systemtetragonal
Input SG87
Solved SG87
R20.999
Chi20.0235
Rwp/Wr3.0469
Statusaccepted
Valid Structures85
Candidates3
Total Time34m 49.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs2
Refined Structures63
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 1-2: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.779, -8.425, 0.083, 0.086 67.649, 0.525, 11.601, -28.6, 8.3s [best-energy-ok] ID 2-3: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.727, -8.459, 0.032, 0.066 72.733, 0.451, 13.409, -31.1, 6.8s ID 3-4: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.841, -8.389, 0.063, 0.060 63.469, 0.582, 10.211, -26.6, 1.8s [best-energy-ok] ID 4-5: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.881, -8.377, 0.129, 0.065 50.923, 0.731, 6.573, -20.6, 1.6s [best-energy-ok] ID 5-6: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.725, -8.459, 0.033, 0.082 72.971, 0.448, 13.497, -31.2, 6.7s ID 6-7: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.583, -7.802, 0.208, 0.074 ID 7-8: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.890, -8.297, 0.086, 0.058 17.356, 0.969, 0.764, -5.6, 3.8s ID 8-10: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.826, -8.142, 0.161, 0.058 55.882, 0.676, 7.916, -22.9, 10.0s ID 9-11: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.763, -8.106, 0.123, 0.086 65.518, 0.555, 10.881, -27.6, 1.2s ID 10-12: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.757, -8.329, 0.166, 0.073 70.344, 0.487, 12.543, -29.9, 5.2s ID 11-14: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.867, -8.155, 0.135, 0.097 50.245, 0.738, 6.399, -20.3, 2.0s ID 12-15: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.981, -8.782, 0.008, 0.072 3.051, 0.999, 0.024, 0.3, 2.9s [best-energy-ok] ID 13-18: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.977, -8.781, 0.009, 0.085 3.112, 0.999, 0.025, 0.2, 3.2s ID 14-19: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.747, -8.372, 0.107, 0.087 66.254, 0.545, 11.127, -27.9, 14.5s ID 15-20: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.846, -8.154, 0.128, 0.090 53.921, 0.698, 7.370, -22.0, 1.4s ID 16-22: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.746, -8.302, 0.131, 0.427 70.374, 0.486, 12.554, -29.9, 2.2s ID 17-24: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.912, -8.381, 0.088, 0.093 24.431, 0.938, 1.513, -8.7, 2.6s ID 18-25: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.983, -8.782, 0.008, 0.066 3.054, 0.999, 0.024, 0.3, 3.5s ID 19-28: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.915, -8.381, 0.088, 0.129 17.163, 0.969, 0.747, -5.6, 3.0s ID 20-29: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.748, -8.085, 0.228, 0.080 ID 21-30: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.624, -7.968, 0.291, 0.085 ID 22-31: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.875, -8.154, 0.137, 0.086 20.834, 0.955, 1.100, -7.1, 4.5s ID 23-37: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.808, -8.464, 0.133, 0.092 64.131, 0.573, 10.425, -26.9, 1.4s ID 24-40: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.747, -8.282, 0.112, 0.068 72.398, 0.456, 13.286, -30.9, 2.6s ID 25-43: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.787, -8.425, 0.095, 0.078 66.058, 0.547, 11.061, -27.8, 1.3s ID 26-44: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.746, -8.085, 0.234, 0.042 ID 27-45: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.758, -8.235, 0.100, 0.060 ID 28-46: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.656, -6.558, 0.020, 0.092 ID 29-47: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.765, -8.106, 0.121, 0.088 ID 30-49: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.784, -8.314, 0.098, 0.071 68.774, 0.509, 11.990, -29.1, 2.0s ID 31-50: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.905, -8.117, 0.180, 0.065 23.235, 0.944, 1.368, -8.2, 8.9s ID 32-51: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.956, -8.442, 0.146, 0.088 12.101, 0.985, 0.371, -3.4, 11.2s ID 33-52: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.619, -7.659, 0.186, 0.074 ID 34-54: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.807, -8.465, 0.129, 0.050 64.175, 0.573, 10.440, -26.9, 1.8s ID 35-55: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.764, -8.106, 0.124, 0.040 ID 36-58: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.745, -8.319, 0.171, 0.076 69.863, 0.494, 12.372, -29.7, 2.2s ID 37-60: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.893, -8.297, 0.086, 0.087 15.007, 0.977, 0.571, -4.7, 3.8s ID 38-64: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.643, -7.968, 0.294, 0.078 ID 39-68: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.745, -8.320, 0.165, 0.076 69.980, 0.492, 12.414, -29.7, 2.5s ID 40-69: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.900, -8.297, 0.086, 0.068 18.810, 0.963, 0.897, -6.3, 3.7s ID 41-71: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.548, -8.151, 0.175, 0.088 ID 42-73: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.726, -8.460, 0.033, 0.078 72.963, 0.448, 13.495, -31.2, 12.3s ID 43-74: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.745, -8.320, 0.170, 0.078 69.852, 0.494, 12.368, -29.7, 2.2s ID 44-75: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.728, -8.459, 0.033, 0.076 72.769, 0.451, 13.423, -31.1, 6.8s ID 45-77: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.764, -8.106, 0.125, 0.062 ID 46-78: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.808, -8.464, 0.131, 0.059 63.599, 0.580, 10.253, -26.6, 1.7s ID 47-83: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.848, -8.388, 0.064, 0.086 62.426, 0.596, 9.878, -26.1, 1.8s ID 48-85: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.948, -8.442, 0.148, 0.074 12.604, 0.984, 0.403, -3.6, 8.2s ID 49-86: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.764, -8.106, 0.125, 0.082 ID 50-87: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.746, -8.085, 0.233, 0.099 ID 51-90: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.747, -8.372, 0.106, 0.088 65.958, 0.549, 11.028, -27.8, 14.3s ID 52-94: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.907, -8.382, 0.087, 0.063 24.387, 0.938, 1.508, -8.6, 3.4s ID 53-95: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.960, -8.364, 0.060, 0.084 15.912, 0.974, 0.642, -5.0, 2.8s ID 54-97: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.634, -7.968, 0.292, 0.069 ID 55-102: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.957, -8.748, 0.011, 0.414 3.129, 0.999, 0.025, 0.2, 2.8s ID 56-103: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.780, -8.426, 0.088, 0.094 67.404, 0.529, 11.517, -28.5, 1.2s ID 57-104: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.804, -8.464, 0.131, 0.071 64.495, 0.569, 10.544, -27.1, 1.6s ID 58-108: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.948, -8.246, 0.070, 0.097 17.041, 0.970, 0.736, -5.5, 2.4s ID 59-109: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.979, -8.782, 0.009, 0.090 3.047, 0.999, 0.024, 0.3, 2.7s [best-energy-ok] ID 60-114: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.564, -8.095, 0.226, 0.095 ID 61-116: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.764, -8.106, 0.124, 0.096 ID 62-117: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.790, -8.090, 0.131, 0.099 70.454, 0.485, 12.582, -30.0, 1.7s ID 63-118: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.613, -8.286, 0.168, 0.096 ID 64-119: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.785, -8.314, 0.097, 0.071 68.536, 0.513, 11.907, -29.0, 2.0s ID 65-124: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.901, -8.117, 0.183, 0.070 23.251, 0.944, 1.370, -8.2, 9.9s ID 66-125: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.911, -8.381, 0.085, 0.094 24.386, 0.938, 1.507, -8.6, 2.5s ID 67-128: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.979, -8.782, 0.008, 0.077 3.106, 0.999, 0.024, 0.3, 2.5s ID 68-130: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.745, -8.319, 0.161, 0.061 69.974, 0.492, 12.411, -29.7, 2.3s ID 69-132: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.806, -8.464, 0.132, 0.081 63.900, 0.576, 10.350, -26.8, 1.6s ID 70-136: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.725, -8.460, 0.033, 0.084 73.017, 0.447, 13.514, -31.2, 5.9s ID 71-137: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.562, -8.095, 0.225, 0.085 ID 72-139: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.917, -8.381, 0.088, 0.085 17.158, 0.969, 0.746, -5.6, 3.4s ID 73-140: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.725, -8.460, 0.033, 0.084 72.999, 0.447, 13.508, -31.2, 5.9s ID 74-145: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.734, -8.282, 0.112, 0.068 73.414, 0.441, 13.662, -31.4, 2.4s ID 75-148: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.977, -8.781, 0.009, 0.078 3.080, 0.999, 0.024, 0.3, 3.7s ID 76-149: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.629, -7.968, 0.291, 0.092 ID 77-151: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.744, -8.320, 0.163, 0.090 70.137, 0.490, 12.469, -29.8, 2.5s ID 78-152: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.745, -8.319, 0.166, 0.085 70.009, 0.492, 12.424, -29.8, 2.6s ID 79-154: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.827, -8.142, 0.160, 0.065 55.836, 0.677, 7.903, -22.9, 10.1s ID 80-155: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.756, -8.329, 0.169, 0.042 70.432, 0.485, 12.575, -30.0, 5.6s ID 81-156: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.727, -8.459, 0.033, 0.075 72.908, 0.449, 13.474, -31.2, 13.7s ID 82-157: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.756, -8.329, 0.169, 0.073 70.570, 0.483, 12.624, -30.0, 5.9s ID 83-158: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.655, -7.877, 0.177, 0.091 ID 84-159: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.889, -8.376, 0.131, 0.090 14.447, 0.978, 0.529, -4.4, 4.7s ID 85-162: * 26 8 87 I4/m 12.08 8h 8h 8h 2b , vol=347.3 ų 0.567, -8.095, 0.226, 0.093 Metrics: Wr=3.0469, R2=0.9990, Chi2=0.0235, score=0.2751, accepted=True, E=-8.7821, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.0469, R2=0.9990, Chi2=0.0235 Best structure saved to 0510/cifs/Match_Ni4P4Ta5_87.cif Accepted solution: spg=87, Wr=3.0469, R2=0.9990, Chi2=0.0235, score=0.2751, E=-8.7821, dE=0.0000, Good fit found early: spg=87, R2=0.9990, Chi2=0.0235, dE_global=0.0000. Stopping search after pair 1/2 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 04.5s 2) Structure inference: 24m 44.4s Total: 34m 49.0s Best solution: spg=87, Wr=3.0469, R2=0.9990, Chi2=0.0235, score=0.2751, E=-8.7821, dE=0.0000, Return best result in spg=87. Best inferred-SG score observed: 0.2751