Back to search page
O4SeTe_46
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaO4SeTe
Crystal Systemorthorhombic
Input SG46
Solved SG9
R20.999
Chi20.035
Rwp/Wr3.1126
Statusaccepted
Valid Structures117
Candidates198
Total Time57m 26.8s
Search Details
Phase 1 SGs44
Phase 2 Pairs64
Refined Structures89
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
ID 34-37: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.866, -4.609, 0.016, 0.079 72.483, 0.439, 18.973, -32.1, 8.7s ID 35-38: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.775, -4.563, 0.021, 0.087 ID 36-42: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.986, -5.291, 0.001, 0.075 3.132, 0.999, 0.035, 0.2, 4.0s [best-energy-ok] ID 37-43: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.876, -5.091, 0.002, 0.067 67.008, 0.521, 16.215, -29.3, 24.0s ID 38-44: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.786, -4.676, 0.009, 0.081 75.904, 0.385, 20.807, -33.9, 2.8s ID 39-45: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.847, -4.611, 0.025, 0.083 68.590, 0.498, 16.990, -30.1, 37.6s ID 40-46: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.804, -4.654, 0.016, 0.082 71.451, 0.455, 18.437, -31.6, 50.9s ID 41-47: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.945, -4.609, 0.015, 0.092 7.683, 0.994, 0.213, -1.6, 5.5s ID 42-48: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.976, -4.701, 0.008, 0.054 13.781, 0.980, 0.686, -4.2, 4.9s ID 43-49: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.850, -4.721, 0.013, 0.086 59.424, 0.623, 12.753, -25.4, 11.5s ID 44-51: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.914, -5.202, 0.002, 0.186 55.314, 0.674, 11.050, -23.3, 15.3s ID 45-52: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.815, -4.663, 0.014, 0.077 74.619, 0.406, 20.108, -33.3, 5.6s ID 46-54: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.855, -5.157, 0.007, 0.044 67.800, 0.510, 16.601, -29.7, 24.4s ID 47-55: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.985, -5.290, 0.000, 0.079 3.142, 0.999, 0.036, 0.2, 5.2s ID 48-56: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.816, -4.566, 0.012, 0.085 72.621, 0.437, 19.046, -32.2, 20.0s ID 49-57: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.901, -4.694, 0.010, 0.087 57.668, 0.645, 12.010, -24.5, 6.1s ID 50-58: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.882, -5.053, 0.002, 0.083 68.207, 0.504, 16.801, -29.9, 2.9s ID 51-59: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.941, -5.128, 0.016, 0.066 11.320, 0.986, 0.463, -3.1, 4.4s ID 52-60: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.696, -4.434, 0.010, 0.072 ID 53-61: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.891, -4.604, 0.007, 0.087 65.124, 0.548, 15.316, -28.3, 5.1s ID 54-62: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.869, -4.675, 0.021, 0.082 63.082, 0.575, 14.371, -27.2, 4.9s ID 55-63: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.986, -5.292, 0.000, 0.043 3.149, 0.999, 0.036, 0.2, 5.7s ID 56-64: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.566, -5.005, 0.028, 0.060 ID 57-65: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.858, -4.800, 0.013, 0.077 70.953, 0.463, 18.181, -31.3, 2.3s ID 58-66: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.775, -4.568, 0.034, 0.064 ID 59-68: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.746, -4.351, 0.017, 0.057 ID 60-70: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.933, -4.720, 0.005, 0.092 50.113, 0.732, 9.069, -20.8, 8.4s ID 61-71: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.882, -5.101, 0.000, 0.099 67.079, 0.520, 16.250, -29.3, 2.6s ID 62-73: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.899, -4.673, 0.026, 0.095 59.420, 0.623, 12.751, -25.4, 6.8s ID 63-74: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.956, -4.632, 0.007, 0.081 5.441, 0.997, 0.107, -0.7, 47.7s ID 64-75: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.970, -4.791, 0.020, 0.122 4.391, 0.998, 0.070, -0.3, 6.0s ID 65-76: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.862, -4.674, 0.011, 0.062 67.254, 0.517, 16.335, -29.4, 13.3s ID 66-78: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.797, -4.700, 0.008, 0.079 79.085, 0.333, 22.587, -35.7, 19.2s ID 67-80: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.813, -4.720, 0.001, 0.056 72.719, 0.436, 19.097, -32.3, 2.6s ID 68-81: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.747, -4.699, 0.022, 0.087 ID 69-82: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.814, -4.590, 0.023, 0.082 72.394, 0.441, 18.927, -32.1, 20.5s ID 70-83: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.971, -5.135, 0.007, 0.091 4.559, 0.998, 0.075, -0.3, 4.6s ID 71-84: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.944, -5.094, 0.001, 0.051 5.467, 0.997, 0.108, -0.7, 4.0s ID 72-85: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.770, -4.625, 0.017, 0.089 ID 73-86: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.867, -5.136, 0.005, 0.084 70.184, 0.474, 17.789, -30.9, 46.1s ID 74-87: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.901, -5.091, 0.013, 0.074 53.234, 0.698, 10.234, -22.3, 7.9s ID 75-88: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.663, -4.596, 0.043, 0.187 ID 76-90: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.944, -5.161, 0.008, 0.090 4.338, 0.998, 0.068, -0.3, 40.6s ID 77-91: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.782, -4.563, 0.022, 0.146 74.486, 0.408, 20.036, -33.2, 2.0s ID 78-93: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.963, -5.205, 0.011, 0.078 5.435, 0.997, 0.107, -0.7, 5.5s ID 79-94: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.951, -5.156, 0.009, 0.048 6.511, 0.995, 0.153, -1.1, 4.8s ID 80-95: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.824, -4.713, 0.017, 0.075 70.015, 0.477, 17.703, -30.8, 50.9s ID 81-96: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.931, -4.735, 0.011, 0.364 52.235, 0.709, 9.854, -21.8, 24.8s ID 82-97: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.880, -5.086, 0.002, 0.263 68.174, 0.504, 16.784, -29.9, 2.8s ID 83-99: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.985, -5.291, 0.000, 0.086 3.130, 0.999, 0.035, 0.2, 4.3s [best-energy-ok] ID 84-100: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.903, -4.638, 0.020, 0.065 51.747, 0.714, 9.670, -21.6, 40.1s ID 85-102: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.929, -4.778, 0.009, 0.099 5.659, 0.997, 0.116, -0.8, 6.3s ID 86-103: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.850, -5.145, 0.017, 0.089 65.610, 0.541, 15.546, -28.5, 18.6s ID 87-104: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.914, -4.603, 0.020, 0.096 50.582, 0.727, 9.240, -21.0, 29.4s ID 88-105: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.730, -4.612, 0.025, 0.072 ID 89-106: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.987, -5.291, 0.001, 0.082 3.113, 0.999, 0.035, 0.2, 5.5s [best-energy-ok] ID 90-107: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.918, -4.734, 0.000, 0.095 56.918, 0.654, 11.700, -24.1, 2.3s ID 91-109: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.658, -4.361, 0.018, 0.087 ID 92-110: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.832, -4.623, 0.009, 0.073 70.498, 0.470, 17.949, -31.1, 32.8s ID 93-111: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.825, -4.601, 0.019, 0.095 58.134, 0.639, 12.205, -24.7, 14.6s ID 94-113: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.882, -4.671, 0.021, 0.067 61.195, 0.600, 13.524, -26.3, 3.4s ID 95-114: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.970, -5.072, 0.009, 0.092 5.951, 0.996, 0.128, -0.9, 13.9s ID 96-115: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.895, -4.688, 0.011, 0.058 62.403, 0.585, 14.063, -26.9, 56.7s ID 97-116: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.838, -4.660, 0.013, 0.085 68.366, 0.501, 16.879, -30.0, 31.2s ID 98-117: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.672, -4.655, 0.015, 0.057 ID 99-120: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.848, -4.698, 0.006, 0.077 67.318, 0.517, 16.366, -29.4, 14.8s ID 100-121: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.875, -4.624, 0.009, 0.073 62.343, 0.585, 14.036, -26.9, 2.9s ID 101-122: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.873, -4.662, 0.014, 0.064 70.025, 0.477, 17.708, -30.8, 23.2s Refinement failed; continuing search without refined metrics. ID 102-123: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.804, -4.588, 0.015, 0.085 [refine-failed] ID 103-125: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.735, -4.508, 0.025, 0.054 ID 104-126: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.762, -4.655, 0.013, 0.089 ID 105-127: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.766, -4.540, 0.028, 0.091 ID 106-131: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.778, -4.726, 0.002, 0.082 ID 107-132: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.876, -5.124, 0.012, 0.083 69.905, 0.479, 17.648, -30.8, 28.1s ID 108-133: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.866, -4.586, 0.034, 0.081 57.692, 0.645, 12.020, -24.5, 6.0s ID 109-134: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.815, -4.623, 0.013, 0.090 70.415, 0.471, 17.906, -31.0, 18.5s ID 110-135: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.827, -4.643, 0.019, 0.066 73.873, 0.418, 19.708, -32.9, 8.6s ID 111-136: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.674, -4.608, 0.011, 0.092 ID 112-137: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.661, -4.261, 0.009, 0.096 ID 113-138: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.917, -4.564, 0.022, 0.129 54.851, 0.679, 10.865, -23.1, 3.1s ID 114-139: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.819, -4.636, 0.017, 0.091 64.862, 0.551, 15.193, -28.2, 2.6s ID 115-140: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.846, -4.727, 0.010, 0.079 66.945, 0.522, 16.185, -29.2, 2.3s ID 116-142: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.919, -5.166, 0.012, 0.052 57.331, 0.649, 11.870, -24.3, 2.0s ID 117-144: * 24 22 9 Cc 4.51 4a 4a 4a 4a 4a 4a , vol=398.8 ų 0.868, -4.649, 0.015, 0.078 63.672, 0.567, 14.641, -27.5, 26.7s Metrics: Wr=3.1126, R2=0.9990, Chi2=0.0350, score=0.2464, accepted=True, E=-5.2911, dE=0.0008 Early stop: excellent solution found. Final refinement results: Wr=3.1126, R2=0.9990, Chi2=0.0350 Best structure saved to 0510/cifs/Match_O4SeTe_9.cif Accepted solution: spg=9, Wr=3.1126, R2=0.9990, Chi2=0.0350, score=0.2464, E=-5.2911, dE=0.0008, Good fit found early: spg=9, R2=0.9990, Chi2=0.0350, dE_global=0.0008. Stopping search after pair 1/64 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 42.5s 2) Structure inference: 52m 44.3s Total: 57m 26.8s Best solution: spg=9, Wr=3.1126, R2=0.9990, Chi2=0.0350, score=0.2464, E=-5.2911, dE=0.0008, Return best result in spg=9. Best inferred-SG score observed: 0.2464