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Al2CuNiPr2_6
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAl2CuNiPr2
Crystal Systemmonoclinic
Input SG6
Solved SG12
R20.3567
Chi219.6125
Rwp/Wr77.6726
Statusbest_result
Valid Structures125
Candidates32
Total Time6h 5m 27.7s
Search Details
Phase 1 SGs50
Phase 2 Pairs12
Refined Structures21
Refine Failures10
More than one attempt reached and Stop further generation.
Log Preview
WP #1: spg=12, count=1, dof=21, n_wps=11, wyckoff=[['8j', '4h', '4g'], ['4i', '4i'], ['4i', '4i'], ['4i', '4i', '4i', '4i']] ID 59-71: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.890, -4.621, 0.035, 0.066 91.191, 0.113, 27.034, -41.7, 12.8s [best-energy-ok] ID 60-75: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.842, -4.685, 0.035, 0.088 83.619, 0.254, 22.730, -37.6, 19.2s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 61-80: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.761, -4.577, 0.047, 0.082 [refine-failed] ID 62-85: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.824, -3.626, 0.043, 0.158 92.956, 0.079, 28.090, -42.7, 17.3s Refinement failed; continuing search without refined metrics. ID 63-94: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.784, -4.664, 0.045, 0.089 [refine-failed] ID 64-115: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.647, -4.613, 0.040, 0.080 Refinement failed; continuing search without refined metrics. ID 65-121: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.711, -4.576, 0.045, 0.090 [refine-failed] ID 66-127: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.772, -4.719, 0.026, 0.079 93.118, 0.075, 28.188, -42.8, 36.7s ID 67-138: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.796, -4.650, 0.035, 0.084 77.673, 0.357, 19.613, -34.5, 24.3s [best-energy-ok] ID 68-141: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.827, -4.493, 0.048, 0.082 91.338, 0.110, 27.121, -41.8, 40.2s Refinement failed; continuing search without refined metrics. ID 69-159: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.770, -4.710, 0.024, 0.090 [refine-failed] Refinement failed; continuing search without refined metrics. ID 70-174: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.706, -4.575, 0.040, 0.073 [refine-failed] Refinement failed; continuing search without refined metrics. ID 71-183: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.713, -4.479, 0.062, 0.091 [refine-failed] ID 72-249: * 48 25 12 C2/m 6.43 8j 4h 4g 4i 4i 4i 4i 4i 4i 4i 4i , vol=945.6 ų 0.755, -3.202, 0.004, 0.229 Metrics: Wr=77.6726, R2=0.3567, Chi2=19.6125, score=-34.4565, accepted=False, E=-4.6499, dE=0.0692 Final refinement results: Wr=77.6726, R2=0.3567, Chi2=19.6125 Best structure saved to 0518/cifs/Match_Al2CuNiPr2_12.cif WP #2: spg=12, count=1, dof=21, n_wps=11, wyckoff=[['4i', '4i', '4i', '4i'], ['4i', '4i'], ['4i', '4i'], ['8j', '4h', '4g']] Refinement failed; continuing search without refined metrics. ID 73-93: * 48 25 12 C2/m 6.43 4i 4i 4i 4i 4i 4i 4i 4i 8j 4h 4g , vol=945.6 ų 0.764, -4.293, 0.029, 0.092 [refine-failed] ID 74-103: * 48 25 12 C2/m 6.43 4i 4i 4i 4i 4i 4i 4i 4i 8j 4h 4g , vol=945.6 ų 0.662, -4.359, 0.046, 0.076 ID 75-104: * 48 25 12 C2/m 6.43 4i 4i 4i 4i 4i 4i 4i 4i 8j 4h 4g , vol=945.6 ų 0.645, -4.281, 0.041, 0.071 ID 76-264: * 48 25 12 C2/m 6.43 4i 4i 4i 4i 4i 4i 4i 4i 8j 4h 4g , vol=945.6 ų 0.676, -4.375, 0.042, 0.076 WP #3: spg=12, count=1, dof=17, n_wps=11, wyckoff=[['8j', '4f', '2d', '2c'], ['4i', '4i'], ['4i', '4h'], ['8j', '4i', '4i']] ID 77-18: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4i 4i 4h 8j 4i 4i , vol=945.6 ų 0.717, -1.685, 0.238, 0.404 ID 78-203: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4i 4i 4h 8j 4i 4i , vol=945.6 ų 0.695, -1.882, 0.193, 0.496 ID 79-205: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4i 4i 4h 8j 4i 4i , vol=945.6 ų 0.581, -1.810, 0.251, 0.099 Refinement failed; continuing search without refined metrics. ID 80-222: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4i 4i 4h 8j 4i 4i , vol=945.6 ų 0.790, -2.144, 0.213, 0.201 [refine-failed] ID 81-226: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4i 4i 4h 8j 4i 4i , vol=945.6 ų 0.602, -1.794, 0.203, 0.366 WP #4: spg=12, count=1, dof=17, n_wps=11, wyckoff=[['8j', '4f', '2d', '2c'], ['4i', '4h'], ['4i', '4i'], ['8j', '4i', '4i']] ID 82-19: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=945.6 ų 0.706, -2.660, 0.096, 0.094 ID 83-42: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=945.6 ų 0.712, -2.653, 0.045, 0.337 ID 84-53: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=945.6 ų 0.625, -2.645, 0.081, 0.232 ID 85-95: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=945.6 ų 0.727, -2.728, 0.035, 0.176 ID 86-96: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=945.6 ų 0.770, -2.677, 0.073, 0.107 ID 87-101: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=945.6 ų 0.737, -2.745, 0.042, 0.229 ID 88-205: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=945.6 ų 0.657, -2.878, 0.056, 0.094 ID 89-226: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=945.6 ų 0.606, -2.734, 0.039, 0.232 ID 90-233: * 48 21 12 C2/m 6.43 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=945.6 ų 0.644, -2.733, 0.093, 0.126 WP #5: spg=12, count=1, dof=17, n_wps=11, wyckoff=[['8j', '4i', '4i'], ['4i', '4i'], ['4i', '4h'], ['8j', '4f', '2d', '2c']] WP #6: spg=12, count=1, dof=17, n_wps=11, wyckoff=[['8j', '4i', '4i'], ['4i', '4h'], ['4i', '4i'], ['8j', '4f', '2d', '2c']] [Pair 12/12] vol=934.7 ų, spg=12, dims= 9.116 12.085 8.834 73.830: 6 WP choices. WP #1: spg=12, count=1, dof=21, n_wps=11, wyckoff=[['8j', '4h', '4g'], ['4i', '4i'], ['4i', '4i'], ['4i', '4i', '4i', '4i']] WP #2: spg=12, count=1, dof=21, n_wps=11, wyckoff=[['4i', '4i', '4i', '4i'], ['4i', '4i'], ['4i', '4i'], ['8j', '4h', '4g']] WP #3: spg=12, count=1, dof=17, n_wps=11, wyckoff=[['8j', '4f', '2d', '2c'], ['4i', '4i'], ['4i', '4h'], ['8j', '4i', '4i']] ID 91-14: * 48 21 12 C2/m 6.51 8j 4f 2d 2c 4i 4i 4i 4h 8j 4i 4i , vol=934.7 ų 0.626, -4.135, 0.113, 0.094 ID 92-32: * 48 21 12 C2/m 6.51 8j 4f 2d 2c 4i 4i 4i 4h 8j 4i 4i , vol=934.7 ų 0.717, -4.324, 0.095, 0.091 92.454, 0.089, 27.787, -42.4, 15.1s ID 93-36: * 48 21 12 C2/m 6.51 8j 4f 2d 2c 4i 4i 4i 4h 8j 4i 4i , vol=934.7 ų 0.681, -4.187, 0.103, 0.086 ID 94-67: * 48 21 12 C2/m 6.51 8j 4f 2d 2c 4i 4i 4i 4h 8j 4i 4i , vol=934.7 ų 0.747, -4.269, 0.094, 0.068 93.346, 0.071, 28.326, -42.9, 28.0s WP #4: spg=12, count=1, dof=17, n_wps=11, wyckoff=[['8j', '4f', '2d', '2c'], ['4i', '4h'], ['4i', '4i'], ['8j', '4i', '4i']] ID 95-6: * 48 21 12 C2/m 6.51 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=934.7 ų 0.667, -4.344, 0.057, 0.072 ID 96-30: * 48 21 12 C2/m 6.51 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=934.7 ų 0.704, -4.348, 0.086, 0.062 93.731, 0.063, 28.561, -43.1, 17.3s ID 97-42: * 48 21 12 C2/m 6.51 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=934.7 ų 0.724, -4.344, 0.096, 0.074 88.708, 0.161, 25.581, -40.4, 13.6s ID 98-112: * 48 21 12 C2/m 6.51 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=934.7 ų 0.599, -4.392, 0.090, 0.067 ID 99-126: * 48 21 12 C2/m 6.51 8j 4f 2d 2c 4i 4h 4i 4i 8j 4i 4i , vol=934.7 ų 0.672, -4.293, 0.084, 0.076 WP #5: spg=12, count=1, dof=17, n_wps=11, wyckoff=[['8j', '4i', '4i'], ['4i', '4i'], ['4i', '4h'], ['8j', '4f', '2d', '2c']] ID 100-3: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.719, -4.348, 0.089, 0.077 91.757, 0.102, 27.370, -42.0, 29.7s ID 101-9: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.671, -4.381, 0.089, 0.093 ID 102-16: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.712, -4.380, 0.083, 0.075 90.370, 0.129, 26.549, -41.3, 23.4s ID 103-29: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.605, -4.200, 0.113, 0.065 ID 104-37: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.583, -4.368, 0.106, 0.066 ID 105-74: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.711, -4.366, 0.105, 0.092 87.653, 0.181, 24.977, -39.8, 10.5s ID 106-78: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.719, -4.372, 0.093, 0.080 87.168, 0.190, 24.701, -39.5, 47.2s ID 107-81: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.615, -4.243, 0.103, 0.091 ID 108-90: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.683, -4.472, 0.076, 0.082 ID 109-103: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.733, -4.366, 0.093, 0.075 88.381, 0.167, 25.393, -40.2, 13.9s ID 110-115: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.582, -4.421, 0.091, 0.094 ID 111-125: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.512, -4.320, 0.104, 0.081 ID 112-142: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4i 4i 4h 8j 4f 2d 2c , vol=934.7 ų 0.657, -4.371, 0.093, 0.077 WP #6: spg=12, count=1, dof=17, n_wps=11, wyckoff=[['8j', '4i', '4i'], ['4i', '4h'], ['4i', '4i'], ['8j', '4f', '2d', '2c']] ID 113-4: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.594, -4.302, 0.104, 0.079 ID 114-25: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.703, -4.300, 0.106, 0.080 90.906, 0.119, 26.865, -41.6, 49.0s ID 115-37: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.698, -4.323, 0.082, 0.081 ID 116-49: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.690, -2.986, 0.056, 0.078 ID 117-74: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.680, -4.294, 0.087, 0.079 ID 118-81: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.597, -4.098, 0.129, 0.072 ID 119-87: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.641, -3.029, 0.033, 0.307 ID 120-91: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.738, -4.288, 0.100, 0.073 90.176, 0.133, 26.435, -41.2, 21.0s ID 121-96: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.674, -4.350, 0.093, 0.079 ID 122-102: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.714, -4.336, 0.091, 0.073 86.094, 0.210, 24.096, -38.9, 37.9s ID 123-126: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.611, -4.285, 0.100, 0.098 ID 124-130: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.698, -4.297, 0.101, 0.072 ID 125-137: * 48 21 12 C2/m 6.51 8j 4i 4i 4i 4h 4i 4i 8j 4f 2d 2c , vol=934.7 ų 0.539, -4.371, 0.094, 0.063 More than one attempt reached and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 00.4s 2) Structure inference: 5h 55m 27.3s Total: 6h 5m 27.7s No acceptance; return best result in spg=12 Best inferred-SG score observed: -34.4565