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AgCrS2Se2Sn_44
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgCrS2Se2Sn
Crystal Systemorthorhombic
Input SG44
Solved SG19
R20.9941
Chi20.1753
Rwp/Wr7.4506
Statusbest_result
Valid Structures479
Candidates11
Total Time1h 59m 27.3s
Search Details
Phase 1 SGs25
Phase 2 Pairs5
Refined Structures35
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
ID 393-380: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.604, -4.666, 0.009, 0.073 ID 394-381: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.503, -4.703, 0.004, 0.085 ID 395-382: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.481, -4.684, 0.019, 0.063 ID 396-383: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.672, -4.737, 0.008, 0.056 ID 397-384: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.660, -4.692, 0.008, 0.075 ID 398-385: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.522, -4.712, 0.001, 0.075 ID 399-386: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.675, -4.777, 0.009, 0.078 ID 400-387: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.529, -4.705, 0.015, 0.082 ID 401-388: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.704, -4.687, 0.004, 0.089 87.682, 0.186, 24.282, -39.7, 4.6s ID 402-389: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.527, -4.675, 0.018, 0.087 ID 403-390: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.706, -4.703, 0.012, 0.091 85.216, 0.231, 22.936, -38.3, 5.3s ID 404-391: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.643, -4.616, 0.008, 0.082 ID 405-392: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.606, -4.665, 0.004, 0.081 ID 406-395: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.497, -4.621, 0.014, 0.066 ID 407-396: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.597, -4.749, 0.002, 0.079 ID 408-397: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.723, -4.724, 0.008, 0.082 87.425, 0.190, 24.140, -39.5, 4.1s ID 409-399: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.764, -4.702, 0.015, 0.083 79.089, 0.337, 19.756, -35.1, 7.0s ID 410-400: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.522, -4.682, 0.002, 0.083 ID 411-401: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.828, -4.662, 0.014, 0.070 82.207, 0.284, 21.344, -36.7, 5.6s ID 412-402: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.614, -4.539, 0.012, 0.066 ID 413-404: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.653, -4.795, 0.019, 0.081 ID 414-405: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.673, -4.709, 0.003, 0.071 ID 415-406: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.669, -4.886, 0.010, 0.049 ID 416-407: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.633, -4.664, 0.005, 0.073 ID 417-408: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.606, -4.716, 0.009, 0.080 ID 418-409: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.445, -4.535, 0.014, 0.084 ID 419-411: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.680, -4.689, 0.013, 0.066 ID 420-414: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.600, -4.713, 0.006, 0.084 ID 421-418: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.684, -4.790, 0.003, 0.084 ID 422-419: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.624, -4.723, 0.001, 0.066 ID 423-421: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.704, -4.702, 0.009, 0.083 89.029, 0.160, 25.034, -40.4, 4.8s ID 424-424: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.577, -4.645, 0.014, 0.095 ID 425-425: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.731, -4.716, 0.013, 0.091 85.020, 0.234, 22.830, -38.2, 3.3s ID 426-426: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.685, -4.709, 0.000, 0.088 ID 427-427: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.615, -4.581, 0.007, 0.054 ID 428-429: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.572, -4.715, 0.031, 0.077 ID 429-430: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.606, -4.683, 0.012, 0.079 ID 430-432: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.598, -4.705, 0.009, 0.069 ID 431-434: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.601, -4.719, 0.004, 0.079 ID 432-435: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.468, -4.699, 0.010, 0.085 ID 433-436: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.664, -4.581, 0.009, 0.089 ID 434-437: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.597, -4.680, 0.001, 0.099 ID 435-440: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.638, -4.796, 0.004, 0.062 ID 436-441: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.988, -4.954, 0.005, 0.069 7.512, 0.994, 0.178, -1.5, 7.4s ID 437-442: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.583, -4.715, 0.014, 0.079 ID 438-443: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.659, -4.755, 0.009, 0.087 ID 439-444: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.621, -4.681, 0.002, 0.085 ID 440-445: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.734, -4.757, 0.009, 0.091 77.821, 0.359, 19.128, -34.4, 4.2s ID 441-449: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.773, -4.720, 0.003, 0.076 72.067, 0.450, 16.403, -31.4, 3.8s ID 442-451: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.558, -4.699, 0.005, 0.046 ID 443-452: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.543, -4.679, 0.014, 0.057 ID 444-453: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.480, -4.604, 0.011, 0.071 ID 445-455: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.499, -4.657, 0.012, 0.073 ID 446-456: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.663, -4.798, 0.005, 0.093 ID 447-457: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.478, -4.717, 0.016, 0.093 ID 448-458: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.673, -4.688, 0.012, 0.077 ID 449-459: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.462, -4.728, 0.004, 0.071 ID 450-460: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.505, -4.723, 0.015, 0.083 ID 451-461: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.510, -4.658, 0.008, 0.073 ID 452-462: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.582, -4.696, 0.002, 0.065 ID 453-463: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.523, -4.707, 0.015, 0.070 ID 454-464: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.693, -4.694, 0.001, 0.063 ID 455-465: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.545, -4.672, 0.015, 0.084 ID 456-467: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.529, -4.596, 0.017, 0.086 ID 457-468: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.706, -4.786, 0.001, 0.084 81.142, 0.303, 20.795, -36.2, 2.4s ID 458-469: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.631, -4.703, 0.013, 0.088 ID 459-471: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.598, -4.626, 0.011, 0.074 ID 460-473: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.509, -4.634, 0.006, 0.075 ID 461-475: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.642, -4.746, 0.003, 0.085 ID 462-476: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.738, -4.783, 0.006, 0.082 81.112, 0.303, 20.780, -36.1, 5.7s ID 463-480: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.606, -4.534, 0.006, 0.091 ID 464-481: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.613, -4.680, 0.015, 0.048 ID 465-483: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.646, -4.729, 0.005, 0.073 ID 466-485: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.511, -4.699, 0.014, 0.078 ID 467-486: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.527, -4.757, 0.003, 0.075 ID 468-487: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.608, -4.661, 0.001, 0.084 ID 469-489: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.562, -4.715, 0.003, 0.074 ID 470-490: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.512, -4.563, 0.013, 0.077 ID 471-492: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.623, -4.848, 0.001, 0.047 ID 472-493: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.523, -4.662, 0.003, 0.051 ID 473-494: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.508, -4.550, 0.002, 0.076 ID 474-497: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.708, -4.664, 0.007, 0.069 87.520, 0.189, 24.193, -39.6, 3.0s ID 475-498: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.567, -4.637, 0.002, 0.091 ID 476-501: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.652, -4.632, 0.003, 0.081 ID 477-502: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.483, -4.518, 0.012, 0.070 ID 478-503: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.571, -4.590, 0.011, 0.080 ID 479-504: * 28 24 19 P212121 5.19 4a 4a 4a 4a 4a 4a 4a , vol=640.7 ų 0.533, -4.631, 0.022, 0.081 Metrics: Wr=7.4506, R2=0.9941, Chi2=0.1753, score=-1.5241, accepted=False, E=-4.9545, dE=0.0001 Final refinement results: Wr=7.4506, R2=0.9941, Chi2=0.1753 Best structure saved to 0510/cifs/Match_AgCrS2Se2Sn_19.cif Excellent r2 fit (not strictly accepted: R2=0.9941, Chi2=0.1753, dE_global=0.0001) for spg=19. Will finish remaining WPs for pair 2, then stop. Stopping after pair 2/5 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 55.3s 2) Structure inference: 1h 58m 31.9s Total: 1h 59m 27.3s No acceptance; return best result in spg=19 Best inferred-SG score observed: -1.5241