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B4Nd2Ni5_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Nd2Ni5
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9988
Chi20.042
Rwp/Wr3.3636
Statusaccepted
Valid Structures141
Candidates9
Total Time2h 39m 34.2s
Search Details
Phase 1 SGs26
Phase 2 Pairs3
Refined Structures113
Refine Failures12
Reached maximum structure limit and Stop further generation.
Log Preview
Final refinement results: Wr=74.9562, R2=0.3882, Chi2=20.8395 Best structure saved to 0518/cifs/Match_B4Nd2Ni5_12.cif WP #2: spg=12, count=4, dof=9, n_wps=5, wyckoff=[['4i', '4i'], ['4i'], ['8j', '2c']] ID 70-1: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.842, -5.772, 0.057, 0.085 72.419, 0.429, 19.453, -32.2, 12.8s Refinement failed; continuing search without refined metrics. ID 71-3: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.744, -5.846, 0.008, 0.066 [refine-failed] ID 72-8: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.984, -6.396, 0.002, 0.072 3.364, 0.999, 0.042, 0.1, 16.9s [best-energy-ok] ID 73-9: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.889, -6.243, 0.085, 0.086 66.042, 0.525, 16.177, -28.9, 21.8s ID 74-13: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.984, -6.396, 0.002, 0.085 3.364, 0.999, 0.042, 0.1, 8.0s ID 75-15: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.894, -6.245, 0.001, 0.081 73.637, 0.410, 20.112, -32.9, 3.7s ID 76-16: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.831, -6.013, 0.078, 0.093 69.156, 0.479, 17.739, -30.5, 48.3s ID 77-24: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.984, -6.396, 0.002, 0.095 3.364, 0.999, 0.042, 0.1, 6.9s Refinement failed; continuing search without refined metrics. ID 78-26: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.797, -5.909, 0.062, 0.086 [refine-failed] ID 79-28: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.984, -6.396, 0.003, 0.067 3.365, 0.999, 0.042, 0.1, 16.8s ID 80-30: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.893, -5.725, 0.096, 0.072 11.549, 0.985, 0.495, -3.2, 17.5s ID 81-31: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.846, -6.004, 0.079, 0.071 71.635, 0.441, 19.033, -31.8, 7.8s ID 82-33: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.878, -6.267, 0.009, 0.075 59.506, 0.614, 13.134, -25.5, 8.7s ID 83-34: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.910, -6.216, 0.021, 0.087 64.065, 0.553, 15.223, -27.8, 14.1s ID 84-35: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.741, -5.846, 0.007, 0.089 ID 85-36: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.984, -6.396, 0.003, 0.063 3.364, 0.999, 0.042, 0.1, 8.2s ID 86-40: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.900, -6.113, 0.011, 0.379 75.481, 0.380, 21.132, -33.8, 11.5s ID 87-41: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.837, -5.588, 0.175, 0.087 69.837, 0.469, 18.090, -30.8, 40.1s ID 88-44: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.893, -5.941, 0.112, 0.081 73.967, 0.404, 20.293, -33.0, 6.3s ID 89-47: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.929, -5.705, 0.127, 0.086 52.831, 0.696, 10.353, -22.2, 53.2s ID 90-49: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.789, -5.793, 0.058, 0.069 80.667, 0.291, 24.136, -36.7, 16.7s ID 91-54: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.893, -6.246, 0.002, 0.068 72.484, 0.428, 19.487, -32.2, 4.6s ID 92-55: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.843, -5.914, 0.065, 0.074 75.036, 0.387, 20.884, -33.6, 9.5s Refinement failed; continuing search without refined metrics. ID 93-61: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.831, -6.085, 0.017, 0.097 [refine-failed] ID 94-65: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.888, -6.244, 0.086, 0.096 66.490, 0.519, 16.398, -29.1, 23.5s Refinement failed; continuing search without refined metrics. ID 95-69: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.783, -5.633, 0.096, 0.077 [refine-failed] ID 96-70: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.743, -5.846, 0.008, 0.073 ID 97-73: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.893, -5.941, 0.111, 0.079 73.752, 0.408, 20.175, -32.9, 15.0s ID 98-78: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.878, -5.833, 0.096, 0.097 70.963, 0.452, 18.678, -31.4, 9.8s ID 99-79: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.844, -6.080, 0.012, 0.090 74.723, 0.392, 20.710, -33.4, 52.6s ID 100-80: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.984, -6.395, 0.003, 0.095 3.364, 0.999, 0.042, 0.1, 8.0s ID 101-81: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.857, -5.857, 0.043, 0.072 74.612, 0.394, 20.648, -33.4, 11.7s ID 102-82: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.896, -6.245, 0.003, 0.088 72.637, 0.425, 19.570, -32.3, 3.7s ID 103-87: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.771, -5.836, 0.028, 0.071 ID 104-88: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.894, -6.245, 0.002, 0.081 72.736, 0.424, 19.623, -32.4, 5.8s ID 105-91: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.834, -6.130, 0.088, 0.354 73.879, 0.406, 20.245, -33.0, 56.2s ID 106-93: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.832, -6.086, 0.019, 0.095 68.322, 0.492, 17.314, -30.1, 48.1s ID 107-98: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.773, -5.836, 0.029, 0.068 ID 108-100: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.878, -6.268, 0.009, 0.051 59.390, 0.616, 13.083, -25.4, 9.0s Refinement failed; continuing search without refined metrics. ID 109-104: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.889, -6.283, 0.010, 0.075 [refine-failed] Refinement failed; continuing search without refined metrics. ID 110-105: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.833, -5.734, 0.084, 0.076 [refine-failed] ID 111-107: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.894, -6.245, 0.003, 0.098 70.891, 0.453, 18.640, -31.4, 13.2s ID 112-116: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.911, -6.215, 0.020, 0.099 64.300, 0.550, 15.335, -28.0, 29.3s ID 113-119: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.896, -6.245, 0.003, 0.074 73.504, 0.412, 20.040, -32.8, 4.3s ID 114-123: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.892, -6.192, 0.031, 0.411 70.599, 0.457, 18.487, -31.3, 18.1s ID 115-125: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.855, -5.857, 0.039, 0.093 74.844, 0.390, 20.777, -33.5, 24.3s ID 116-126: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.831, -6.012, 0.080, 0.090 69.840, 0.469, 18.092, -30.9, 53.0s ID 117-128: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.876, -5.781, 0.077, 0.075 58.594, 0.626, 12.734, -25.0, 56.7s ID 118-129: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.742, -5.846, 0.007, 0.092 ID 119-133: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.888, -6.187, 0.020, 0.227 72.499, 0.428, 19.496, -32.3, 12.9s ID 120-134: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.805, -5.821, 0.056, 0.097 64.138, 0.552, 15.258, -27.9, 54.5s ID 121-138: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.909, -6.215, 0.021, 0.068 63.588, 0.560, 14.997, -27.6, 8.3s ID 122-147: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.771, -5.834, 0.037, 0.084 ID 123-153: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.893, -6.245, 0.001, 0.088 72.845, 0.422, 19.682, -32.4, 5.8s Refinement failed; continuing search without refined metrics. ID 124-155: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.876, -5.653, 0.202, 0.052 [refine-failed] ID 125-162: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.607, -3.243, 0.160, 0.325 Refinement failed; continuing search without refined metrics. ID 126-164: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.833, -6.086, 0.022, 0.079 [refine-failed] ID 127-168: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.846, -5.907, 0.084, 0.076 64.188, 0.551, 15.282, -27.9, 33.2s ID 128-171: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.812, -5.824, 0.016, 0.141 73.202, 0.416, 19.875, -32.6, 46.6s ID 129-172: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.878, -6.268, 0.009, 0.093 59.449, 0.615, 13.109, -25.5, 8.1s ID 130-174: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.893, -6.245, 0.002, 0.082 72.447, 0.428, 19.468, -32.2, 3.6s ID 131-175: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.770, -5.837, 0.028, 0.086 ID 132-177: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.890, -6.244, 0.088, 0.080 65.810, 0.528, 16.064, -28.7, 14.3s ID 133-178: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.894, -6.245, 0.001, 0.084 73.379, 0.414, 19.972, -32.7, 4.9s Refinement failed; continuing search without refined metrics. ID 134-181: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.855, -5.899, 0.127, 0.089 [refine-failed] ID 135-182: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.842, -5.915, 0.064, 0.081 76.262, 0.367, 21.572, -34.3, 16.2s ID 136-183: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.878, -6.268, 0.008, 0.080 58.962, 0.621, 12.895, -25.2, 15.1s Refinement failed; continuing search without refined metrics. ID 137-186: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.890, -6.283, 0.010, 0.072 [refine-failed] ID 138-187: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.846, -5.908, 0.049, 0.072 66.324, 0.521, 16.316, -29.0, 29.9s ID 139-190: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.896, -6.245, 0.003, 0.072 72.836, 0.422, 19.677, -32.4, 4.8s ID 140-192: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.888, -6.242, 0.090, 0.195 66.346, 0.521, 16.327, -29.0, 29.9s ID 141-195: * 22 13 12 C2/m 7.55 4i 4i 4i 8j 2c , vol=275.2 ų 0.861, -5.932, 0.064, 0.047 61.366, 0.590, 13.968, -26.5, 38.2s Metrics: Wr=3.3636, R2=0.9988, Chi2=0.0420, score=0.1443, accepted=True, E=-6.3957, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.3636, R2=0.9988, Chi2=0.0420 Best structure saved to 0518/cifs/Match_B4Nd2Ni5_12.cif Accepted solution: spg=12, Wr=3.3636, R2=0.9988, Chi2=0.0420, score=0.1443, E=-6.3957, dE=0.0003, Good fit found early: spg=12, R2=0.9988, Chi2=0.0420, dE_global=0.0003. Stopping search after pair 2/3 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 17m 42.3s 2) Structure inference: 2h 21m 51.9s Total: 2h 39m 34.2s Best solution: spg=12, Wr=3.3636, R2=0.9988, Chi2=0.0420, score=0.1443, E=-6.3957, dE=0.0003, Return best result in spg=12. Best inferred-SG score observed: 0.1443