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As3Eu2Zn2_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs3Eu2Zn2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.3906
Chi222.5981
Rwp/Wr74.0372
Statusbest_result
Valid Structures897
Candidates16
Total Time15h 33m 46.3s
Search Details
Phase 1 SGs3
Phase 2 Pairs6
Refined Structures443
Refine Failures302
More than one attempt reached and Stop further generation.
Log Preview
Refinement failed; continuing search without refined metrics. ID 828-145: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.899, -5.966, 0.003, 0.064 [refine-failed] Refinement failed; continuing search without refined metrics. ID 829-146: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.935, -5.769, 0.001, 0.083 [refine-failed] Refinement failed; continuing search without refined metrics. ID 830-147: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.930, -5.761, 0.018, 0.467 [refine-failed] ID 831-152: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.862, -5.970, 0.013, 0.057 84.301, 0.210, 29.298, -39.3, 18.1s ID 832-157: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.840, -5.866, 0.025, 0.088 84.793, 0.201, 29.641, -39.5, 24.7s Refinement failed; continuing search without refined metrics. ID 833-158: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.824, -5.822, 0.011, 0.073 [refine-failed] ID 834-159: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.927, -5.937, 0.001, 0.077 67.099, 0.499, 18.561, -29.8, 30.6s ID 835-160: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.775, -5.778, 0.017, 0.078 79.933, 0.290, 26.340, -36.8, 38.6s ID 836-164: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.756, -3.235, 0.028, 0.355 Refinement failed; continuing search without refined metrics. ID 837-165: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.771, -5.643, 0.051, 0.092 [refine-failed] Refinement failed; continuing search without refined metrics. ID 838-166: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.781, -5.811, 0.018, 0.092 [refine-failed] ID 839-169: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.845, -5.923, 0.001, 0.221 83.201, 0.230, 28.539, -38.6, 43.4s ID 840-171: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.751, -3.120, 0.022, 0.123 Refinement failed; continuing search without refined metrics. ID 841-173: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.797, -2.786, 0.035, 0.401 [refine-failed] ID 842-178: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.774, -2.952, 0.033, 0.110 ID 843-183: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.820, -5.808, 0.011, 0.074 81.313, 0.265, 27.258, -37.6, 39.0s ID 844-184: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.865, -5.929, 0.008, 0.076 81.849, 0.255, 27.618, -37.9, 38.4s ID 845-185: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.839, -5.831, 0.016, 0.077 79.697, 0.294, 26.185, -36.7, 9.5s ID 846-187: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.749, -3.314, 0.016, 0.339 ID 847-189: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.854, -5.938, 0.003, 0.072 78.231, 0.320, 25.231, -35.9, 5.8s ID 848-191: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.908, -5.943, 0.004, 0.085 66.432, 0.509, 18.194, -29.4, 25.7s Refinement failed; continuing search without refined metrics. ID 849-192: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.764, -5.898, 0.025, 0.075 [refine-failed] ID 850-195: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.693, -3.095, 0.004, 0.264 Refinement failed; continuing search without refined metrics. ID 851-197: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.845, -5.873, 0.006, 0.081 [refine-failed] ID 852-198: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.748, -5.894, 0.010, 0.089 88.015, 0.139, 31.936, -41.4, 48.0s ID 853-199: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.785, -5.884, 0.004, 0.065 82.041, 0.252, 27.748, -38.0, 48.5s ID 854-200: * 28 18 12 C2/m 6.63 4i 4i 4i 4i 4i 4i 4i , vol=661.0 ų 0.925, -5.842, 0.005, 0.076 76.351, 0.352, 24.033, -34.8, 54.1s Metrics: Wr=74.0372, R2=0.3906, Chi2=22.5981, score=-33.5487, accepted=False, E=-5.9718, dE=0.0746 Final refinement results: Wr=74.0372, R2=0.3906, Chi2=22.5981 Best structure saved to 0518/cifs/Match_As3Eu2Zn2_12.cif WP #2: spg=12, count=1, dof=10, n_wps=6, wyckoff=[['4i', '4h', '4f'], ['8j'], ['4i', '4i']] ID 855-12: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.637, -4.470, 0.065, 0.310 ID 856-21: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.707, -4.312, 0.067, 0.096 ID 857-27: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.724, -4.522, 0.061, 0.363 ID 858-32: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.714, -4.545, 0.052, 0.221 ID 859-35: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.686, -4.440, 0.059, 0.047 ID 860-45: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.675, -4.048, 0.044, 0.076 ID 861-52: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.685, -4.578, 0.046, 0.173 ID 862-68: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.638, -4.577, 0.054, 0.091 ID 863-71: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.699, -4.464, 0.059, 0.099 ID 864-73: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.695, -4.406, 0.045, 0.079 ID 865-78: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.660, -4.637, 0.070, 0.334 ID 866-83: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.663, -4.579, 0.083, 0.098 ID 867-88: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.667, -4.232, 0.015, 0.323 ID 868-90: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.718, -4.004, 0.031, 0.077 ID 869-93: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.672, -4.315, 0.057, 0.063 ID 870-101: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.681, -4.363, 0.040, 0.092 ID 871-107: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.721, -4.620, 0.042, 0.098 ID 872-112: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.686, -4.577, 0.078, 0.118 ID 873-124: * 28 14 12 C2/m 6.63 4i 4h 4f 8j 4i 4i , vol=661.0 ų 0.662, -4.548, 0.068, 0.097 WP #3: spg=12, count=1, dof=10, n_wps=6, wyckoff=[['4i', '4h', '4f'], ['4i', '4i'], ['8j']] ID 874-1: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.826, -5.327, 0.076, 0.085 87.880, 0.141, 31.838, -41.3, 29.7s ID 875-12: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.755, -5.253, 0.097, 0.059 ID 876-19: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.771, -5.335, 0.074, 0.080 Refinement failed; continuing search without refined metrics. ID 877-21: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.815, -5.329, 0.083, 0.117 [refine-failed] ID 878-26: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.808, -5.154, 0.089, 0.087 89.497, 0.109, 33.021, -42.2, 40.8s Refinement failed; continuing search without refined metrics. ID 879-37: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.831, -5.225, 0.085, 0.094 [refine-failed] Refinement failed; continuing search without refined metrics. ID 880-42: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.842, -5.294, 0.092, 0.311 [refine-failed] ID 881-55: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.883, -5.112, 0.090, 0.088 82.518, 0.243, 28.072, -38.3, 32.2s Refinement failed; continuing search without refined metrics. ID 882-62: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.813, -5.327, 0.084, 0.109 [refine-failed] ID 883-65: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.716, -4.984, 0.102, 0.229 ID 884-76: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.698, -5.122, 0.096, 0.087 ID 885-78: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.477, -1.025, 0.010, 0.093 Refinement failed; continuing search without refined metrics. ID 886-83: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.808, -5.311, 0.087, 0.157 [refine-failed] ID 887-85: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.738, -5.163, 0.098, 0.099 ID 888-99: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.580, -1.015, 0.001, 0.088 Refinement failed; continuing search without refined metrics. ID 889-106: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.820, -5.010, 0.093, 0.077 [refine-failed] ID 890-124: * 28 14 12 C2/m 6.63 4i 4h 4f 4i 4i 8j , vol=661.0 ų 0.698, -5.121, 0.095, 0.078 WP #4: spg=12, count=9, dof=9, n_wps=6, wyckoff=[['8j', '4i'], ['4g', '2d', '2a'], ['8j']] ID 891-10: * 28 13 12 C2/m 6.63 8j 4i 4g 2d 2a 8j , vol=661.0 ų 0.691, -4.442, 0.078, 0.098 ID 892-16: * 28 13 12 C2/m 6.63 8j 4i 4g 2d 2a 8j , vol=661.0 ų 0.582, -4.413, 0.043, 0.070 ID 893-35: * 28 13 12 C2/m 6.63 8j 4i 4g 2d 2a 8j , vol=661.0 ų 0.717, -4.538, 0.017, 0.095 ID 894-55: * 28 13 12 C2/m 6.63 8j 4i 4g 2d 2a 8j , vol=661.0 ų 0.536, -4.450, 0.083, 0.221 ID 895-73: * 28 13 12 C2/m 6.63 8j 4i 4g 2d 2a 8j , vol=661.0 ų 0.707, -4.600, 0.065, 0.078 ID 896-91: * 28 13 12 C2/m 6.63 8j 4i 4g 2d 2a 8j , vol=661.0 ų 0.528, -4.388, 0.066, 0.079 WP #5: spg=12, count=9, dof=9, n_wps=6, wyckoff=[['8j', '4i'], ['8j'], ['4g', '2d', '2a']] ID 897-54: * 28 13 12 C2/m 6.63 8j 4i 8j 4g 2d 2a , vol=661.0 ų 0.669, -3.278, 0.057, 0.307 More than one attempt reached and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 58.4s 2) Structure inference: 15h 18m 47.9s Total: 15h 33m 46.3s No acceptance; return best result in spg=5 Best inferred-SG score observed: -25.4662