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Cd4MnS5_8
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCd4MnS5
Crystal Systemmonoclinic
Input SG8
Solved SG12
R20.3191
Chi214.8243
Rwp/Wr81.1577
Statusbest_result
Valid Structures511
Candidates22
Total Time10h 43m 09.2s
Search Details
Phase 1 SGs14
Phase 2 Pairs11
Refined Structures71
Refine Failures107
More than one attempt reached and Stop further generation.
Log Preview
Refinement failed; continuing search without refined metrics. ID 431-72: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.731, -3.491, 0.009, 0.085 [refine-failed] ID 432-74: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.655, -3.454, 0.011, 0.078 ID 433-76: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.621, -3.539, 0.003, 0.088 ID 434-77: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.578, -3.532, 0.012, 0.092 ID 435-78: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.536, -3.485, 0.014, 0.083 ID 436-80: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.469, -3.219, 0.025, 0.077 Refinement failed; continuing search without refined metrics. ID 437-82: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.719, -3.516, 0.003, 0.095 [refine-failed] ID 438-83: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.545, -3.425, 0.009, 0.044 ID 439-86: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.642, -3.471, 0.004, 0.078 ID 440-89: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.611, -3.334, 0.014, 0.097 ID 441-90: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.754, -3.750, 0.004, 0.491 81.158, 0.319, 14.824, -34.9, 46.2s [best-energy-ok] ID 442-93: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.641, -3.305, 0.008, 0.081 ID 443-96: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.671, -3.375, 0.017, 0.082 ID 444-99: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.649, -3.340, 0.017, 0.094 ID 445-102: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.739, -3.464, 0.022, 0.095 92.963, 0.107, 19.451, -40.9, 23.7s ID 446-105: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.640, -3.519, 0.012, 0.070 ID 447-107: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.611, -3.509, 0.010, 0.077 ID 448-115: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.602, -3.606, 0.007, 0.048 ID 449-116: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.472, -3.418, 0.013, 0.091 ID 450-117: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.741, -3.784, 0.022, 0.119 89.477, 0.172, 18.019, -39.1, 32.6s Refinement failed; continuing search without refined metrics. ID 451-118: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.728, -3.359, 0.011, 0.071 [refine-failed] ID 452-120: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.641, -3.404, 0.019, 0.163 ID 453-123: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.665, -3.582, 0.018, 0.069 ID 454-124: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.572, -2.370, 0.023, 0.276 ID 455-126: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.694, -3.423, 0.009, 0.088 ID 456-128: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.655, -3.417, 0.010, 0.081 ID 457-129: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.739, -3.683, 0.028, 0.095 86.148, 0.233, 16.703, -37.5, 34.4s ID 458-134: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.563, -3.468, 0.011, 0.064 ID 459-135: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.798, -3.575, 0.024, 0.096 85.268, 0.248, 16.364, -37.0, 48.1s ID 460-138: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.856, -3.671, 0.020, 0.078 66.927, 0.537, 10.081, -28.0, 39.4s ID 461-141: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.607, -3.364, 0.020, 0.094 ID 462-144: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.506, -3.391, 0.022, 0.093 ID 463-155: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.729, -3.738, 0.011, 0.080 82.578, 0.295, 15.348, -35.7, 43.0s Refinement failed; continuing search without refined metrics. ID 464-157: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.702, -3.527, 0.016, 0.074 [refine-failed] ID 465-158: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.718, -3.464, 0.013, 0.049 94.456, 0.078, 20.081, -41.7, 38.5s ID 466-162: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.611, -3.360, 0.008, 0.091 ID 467-163: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.764, -3.528, 0.019, 0.063 88.295, 0.194, 17.546, -38.5, 34.7s ID 468-169: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.643, -3.312, 0.015, 0.089 ID 469-170: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.586, -3.372, 0.004, 0.067 ID 470-171: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.720, -3.378, 0.001, 0.086 97.188, 0.024, 21.259, -43.1, 23.9s ID 471-173: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.515, -2.596, 0.018, 0.376 ID 472-174: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.586, -3.292, 0.015, 0.068 ID 473-180: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.751, -3.553, 0.005, 0.068 96.244, 0.043, 20.848, -42.6, 52.9s ID 474-181: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.592, -3.625, 0.004, 0.097 ID 475-182: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.712, -3.577, 0.040, 0.091 97.211, 0.023, 21.269, -43.1, 27.1s ID 476-183: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.538, -3.484, 0.010, 0.076 ID 477-184: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.731, -3.548, 0.009, 0.057 84.260, 0.266, 15.979, -36.5, 23.3s ID 478-185: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.661, -3.440, 0.028, 0.074 ID 479-187: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.669, -3.599, 0.019, 0.097 ID 480-188: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.686, -3.431, 0.001, 0.091 ID 481-191: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.584, -3.155, 0.007, 0.093 ID 482-193: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.658, -3.472, 0.014, 0.084 ID 483-199: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.536, -3.634, 0.014, 0.068 ID 484-205: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.653, -3.576, 0.014, 0.082 ID 485-212: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.516, -3.496, 0.024, 0.069 Refinement failed; continuing search without refined metrics. ID 486-213: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.715, -3.516, 0.016, 0.078 [refine-failed] Refinement failed; continuing search without refined metrics. ID 487-215: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.704, -3.618, 0.003, 0.091 [refine-failed] ID 488-216: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.529, -3.379, 0.012, 0.080 ID 489-218: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.595, -3.555, 0.009, 0.064 ID 490-225: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.617, -3.355, 0.010, 0.086 ID 491-229: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.660, -3.312, 0.006, 0.078 ID 492-231: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.742, -3.670, 0.006, 0.062 84.311, 0.265, 15.999, -36.5, 35.8s ID 493-232: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.585, -3.333, 0.026, 0.084 ID 494-235: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.633, -3.589, 0.006, 0.088 ID 495-238: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.622, -3.275, 0.013, 0.082 ID 496-239: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.711, -3.481, 0.008, 0.096 96.888, 0.030, 21.128, -42.9, 49.4s ID 497-240: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.522, -3.457, 0.005, 0.057 ID 498-242: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.715, -3.520, 0.025, 0.076 91.795, 0.129, 18.965, -40.3, 23.0s Refinement failed; continuing search without refined metrics. ID 499-244: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.733, -3.474, 0.012, 0.077 [refine-failed] ID 500-245: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.781, -3.586, 0.014, 0.096 82.024, 0.305, 15.143, -35.4, 38.8s ID 501-250: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.715, -3.570, 0.000, 0.083 92.289, 0.120, 19.170, -40.6, 12.0s Refinement failed; continuing search without refined metrics. ID 502-251: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.751, -3.589, 0.007, 0.078 [refine-failed] ID 503-252: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.596, -3.444, 0.009, 0.077 ID 504-263: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.704, -3.492, 0.008, 0.051 96.141, 0.045, 20.804, -42.6, 19.9s ID 505-264: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.657, -3.437, 0.017, 0.095 ID 506-266: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.690, -2.389, 0.026, 0.391 ID 507-268: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.637, -3.394, 0.011, 0.077 ID 508-269: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.662, -3.575, 0.002, 0.092 ID 509-271: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.728, -3.546, 0.017, 0.087 93.522, 0.096, 19.685, -41.2, 21.7s ID 510-275: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.614, -3.581, 0.005, 0.099 ID 511-276: * 40 22 12 C2/m 4.77 4i 4i 4i 2d 2a 4i 4i 4i 4i 4i 4i , vol=925.4 ų 0.619, -3.413, 0.006, 0.079 Metrics: Wr=81.1577, R2=0.3191, Chi2=14.8243, score=-34.9492, accepted=False, E=-3.7499, dE=0.0343 Final refinement results: Wr=81.1577, R2=0.3191, Chi2=14.8243 Best structure saved to 0518/cifs/Match_Cd4MnS5_12.cif More than one attempt reached and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 55.2s 2) Structure inference: 10h 36m 14.1s Total: 10h 43m 09.2s No acceptance; return best result in spg=12 Best inferred-SG score observed: -22.5689