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P3Se2U5_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaP3Se2U5
Crystal Systemmonoclinic
Input SG15
Solved SG5
R20.3529
Chi27.8754
Rwp/Wr79.4771
Statusbest_result
Valid Structures1576
Candidates384
Total Time13h 52m 49.8s
Search Details
Phase 1 SGs82
Phase 2 Pairs289
Refined Structures23
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 72/289] vol=803.0 ų, spg=44, dims= 4.019 11.966 16.698: 1 WP choices. WP #1: spg=44, count=1, dof=20, n_wps=15, wyckoff=[['2b', '2a', '2a', '2a', '2a', '2a'], ['2b', '2b', '2b', '2b'], ['4d', '4d', '4d', '4d', '4d']] [Pair 73/289] vol=889.7 ų, spg=36, dims= 26.425 9.790 3.439: 1 WP choices. WP #1: spg=36, count=8, dof=20, n_wps=10, wyckoff=[['4a', '4a', '4a'], ['4a', '4a'], ['4a', '4a', '4a', '4a', '4a']] [Pair 74/289] vol=495.7 ų, spg=5, dims= 5.695 3.987 21.844 88.060: 2 WP choices. WP #1: spg=5, count=1, dof=14, n_wps=6, wyckoff=[['4c', '2b'], ['4c'], ['4c', '4c', '2a']] ID 1497-1: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.669, -8.271, 0.019, 0.096 ID 1498-2: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.495, -8.354, 0.008, 0.091 ID 1499-3: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.636, -7.364, 0.046, 0.094 ID 1500-4: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.620, -8.026, 0.003, 0.089 ID 1501-6: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.450, -8.179, 0.012, 0.070 ID 1502-9: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.555, -8.027, 0.069, 0.079 ID 1503-11: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.584, -8.138, 0.006, 0.089 ID 1504-14: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.557, -8.049, 0.057, 0.088 ID 1505-15: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.623, -7.713, 0.003, 0.056 ID 1506-16: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.559, -7.663, 0.008, 0.100 ID 1507-17: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.618, -8.260, 0.006, 0.086 ID 1508-18: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.590, -8.215, 0.012, 0.086 ID 1509-19: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.590, -8.142, 0.004, 0.088 ID 1510-21: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.583, -7.641, 0.018, 0.092 ID 1511-22: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.706, -8.009, 0.063, 0.098 ID 1512-23: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.449, -8.312, 0.021, 0.090 ID 1513-25: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.603, -8.145, 0.017, 0.243 ID 1514-26: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.800, -8.346, 0.048, 0.035 77.246, 0.389, 7.440, -31.8, 19.6s ID 1515-27: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.558, -8.356, 0.055, 0.086 ID 1516-29: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.673, -7.910, 0.019, 0.085 ID 1517-30: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.630, -8.304, 0.044, 0.087 ID 1518-32: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.671, -8.009, 0.005, 0.085 Refinement failed; continuing search without refined metrics. ID 1519-35: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.720, -8.281, 0.010, 0.097 [refine-failed] ID 1520-37: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.611, -8.323, 0.045, 0.071 ID 1521-38: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.581, -7.987, 0.068, 0.082 ID 1522-40: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.688, -7.942, 0.072, 0.094 ID 1523-41: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.402, -8.051, 0.034, 0.061 ID 1524-43: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.518, -8.035, 0.005, 0.074 ID 1525-44: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.560, -7.912, 0.008, 0.087 ID 1526-45: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.672, -8.280, 0.011, 0.085 ID 1527-46: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.672, -7.916, 0.008, 0.071 ID 1528-47: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.515, -8.348, 0.008, 0.097 ID 1529-48: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.540, -8.086, 0.006, 0.074 ID 1530-49: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.623, -8.030, 0.003, 0.065 ID 1531-50: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.547, -8.008, 0.012, 0.073 ID 1532-51: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.619, -8.362, 0.050, 0.089 ID 1533-54: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.438, -8.015, 0.068, 0.091 ID 1534-55: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.494, -8.220, 0.008, 0.098 ID 1535-57: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.633, -7.958, 0.071, 0.085 ID 1536-58: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.419, -6.487, 0.125, 0.248 ID 1537-59: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.482, -8.032, 0.036, 0.088 ID 1538-60: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.514, -8.089, 0.008, 0.074 ID 1539-61: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.666, -8.272, 0.018, 0.058 Refinement failed; continuing search without refined metrics. ID 1540-62: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.718, -8.277, 0.018, 0.091 [refine-failed] ID 1541-64: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.524, -8.047, 0.035, 0.084 ID 1542-67: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.528, -8.312, 0.050, 0.086 ID 1543-68: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.487, -8.295, 0.026, 0.063 ID 1544-69: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.585, -8.282, 0.005, 0.088 ID 1545-70: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.625, -8.285, 0.010, 0.086 ID 1546-71: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.562, -7.792, 0.017, 0.090 ID 1547-75: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.480, -7.936, 0.044, 0.089 ID 1548-76: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.571, -7.873, 0.001, 0.064 ID 1549-77: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.447, -8.311, 0.022, 0.080 ID 1550-78: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.712, -7.969, 0.026, 0.097 ID 1551-80: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.663, -8.030, 0.036, 0.074 ID 1552-81: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.545, -8.017, 0.022, 0.083 ID 1553-83: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.546, -8.035, 0.081, 0.074 ID 1554-85: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.641, -8.354, 0.028, 0.063 ID 1555-87: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.646, -8.013, 0.014, 0.078 ID 1556-88: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.660, -8.281, 0.004, 0.093 ID 1557-90: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.554, -8.018, 0.062, 0.057 ID 1558-93: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.528, -8.087, 0.007, 0.084 ID 1559-94: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.504, -8.042, 0.079, 0.074 ID 1560-98: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.511, -8.088, 0.010, 0.069 ID 1561-102: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.523, -7.991, 0.012, 0.081 ID 1562-103: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.504, -8.359, 0.006, 0.093 ID 1563-104: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.696, -7.858, 0.079, 0.077 Refinement failed; continuing search without refined metrics. ID 1564-105: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.793, -8.350, 0.052, 0.090 [refine-failed] ID 1565-106: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.756, -8.283, 0.011, 0.042 71.632, 0.474, 6.397, -29.2, 48.9s ID 1566-107: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.703, -8.281, 0.010, 0.090 80.033, 0.344, 7.986, -33.1, 19.9s ID 1567-108: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.643, -7.857, 0.032, 0.091 ID 1568-109: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.563, -7.787, 0.060, 0.074 ID 1569-111: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.722, -7.828, 0.008, 0.090 ID 1570-112: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.605, -7.893, 0.012, 0.069 ID 1571-114: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.489, -8.219, 0.004, 0.078 ID 1572-115: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.556, -8.028, 0.072, 0.088 ID 1573-116: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.521, -7.813, 0.006, 0.096 ID 1574-119: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.597, -8.217, 0.013, 0.052 ID 1575-121: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.560, -8.280, 0.013, 0.087 ID 1576-122: * 20 18 5 C2 9.65 4c 2b 4c 4c 4c 2a , vol=495.7 ų 0.526, -7.807, 0.032, 0.090 Reached max relaxation (1500); stopping further generation. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 28.7s 2) Structure inference: 13h 39m 21.2s Total: 13h 52m 49.8s No acceptance; return best result in spg=5 Best inferred-SG score observed: -32.8365