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B2BeC2_59
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2BeC2
Crystal Systemorthorhombic
Input SG59
Solved SG64
R20.9115
Chi20.7205
Rwp/Wr18.6902
Statusbest_result
Valid Structures1504
Candidates1035
Total Time15h 15m 26.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs309
Refined Structures254
Refine Failures80
Reached maximum structure limit and Stop further generation.
Log Preview
ID 1422-63: * 20 19 28 Pma2 1.08 2c 2c 2b 2a 2c 2c 2c 2c 2b 2a , vol=335.1 ų 0.342, -4.652, 0.069, 0.098 ID 1423-66: * 20 19 28 Pma2 1.08 2c 2c 2b 2a 2c 2c 2c 2c 2b 2a , vol=335.1 ų 0.385, -4.812, 0.084, 0.098 ID 1424-72: * 20 19 28 Pma2 1.08 2c 2c 2b 2a 2c 2c 2c 2c 2b 2a , vol=335.1 ų 0.311, -4.550, 0.121, 0.093 [Pair 29/309] vol=199.0 ų, spg=31, dims= 16.214 4.705 2.609: 1 WP choices. WP #1: spg=31, count=1, dof=20, n_wps=10, wyckoff=[['2a', '2a', '2a', '2a'], ['2a', '2a'], ['2a', '2a', '2a', '2a']] [Pair 30/309] vol=690.9 ų, spg=68, dims= 2.264 32.428 9.411: 1 WP choices. WP #1: spg=68, count=2, dof=6, n_wps=3, wyckoff=[['16i'], ['8d'], ['16i']] ID 1425-5: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.266, -5.755, 0.012, 0.052 ID 1426-6: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.408, -5.438, 0.000, 0.145 ID 1427-11: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.200, -5.679, 0.015, 0.087 ID 1428-16: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.350, -5.666, 0.001, 0.092 ID 1429-18: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.192, -5.673, 0.028, 0.074 ID 1430-21: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.280, -5.468, 0.006, 0.035 ID 1431-22: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.384, -5.177, 0.027, 0.096 ID 1432-23: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.361, -5.485, 0.014, 0.074 ID 1433-28: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.321, -4.440, 0.100, 0.075 ID 1434-30: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.320, -5.186, 0.029, 0.071 ID 1435-32: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.287, -5.365, 0.003, 0.097 ID 1436-33: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.372, -5.232, 0.059, 0.086 ID 1437-34: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.374, -5.455, 0.066, 0.069 ID 1438-35: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.383, -4.417, 0.089, 0.066 ID 1439-37: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.164, -5.632, 0.047, 0.094 ID 1440-43: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.281, -5.785, 0.024, 0.081 ID 1441-47: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.230, -5.787, 0.001, 0.086 ID 1442-48: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.392, -5.223, 0.011, 0.088 ID 1443-53: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.256, -5.727, 0.020, 0.081 ID 1444-54: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.190, -5.679, 0.023, 0.089 ID 1445-55: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.221, -5.671, 0.017, 0.076 ID 1446-59: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.332, -5.181, 0.027, 0.027 ID 1447-60: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.210, -5.666, 0.008, 0.094 ID 1448-61: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.415, -5.431, 0.002, 0.141 ID 1449-62: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.383, -4.984, 0.056, 0.066 ID 1450-63: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.340, -4.988, 0.048, 0.140 ID 1451-68: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.349, -5.667, 0.002, 0.076 ID 1452-70: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.370, -4.939, 0.049, 0.280 ID 1453-73: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.194, -5.531, 0.154, 0.080 ID 1454-80: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.358, -5.769, 0.026, 0.057 ID 1455-86: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.315, -4.990, 0.017, 0.089 [Pair 31/309] vol=690.9 ų, spg=68, dims= 32.428 2.264 9.411: 1 WP choices. WP #1: spg=68, count=2, dof=6, n_wps=3, wyckoff=[['16i'], ['8d'], ['16i']] ID 1456-1: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.207, -4.901, 0.101, 0.052 ID 1457-3: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.292, -5.858, 0.054, 0.050 ID 1458-4: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.380, -5.143, 0.016, 0.063 ID 1459-5: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.226, -5.510, 0.022, 0.058 ID 1460-6: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.318, -5.078, 0.053, 0.454 ID 1461-8: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.291, -5.976, 0.040, 0.037 ID 1462-9: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.442, -5.253, 0.026, 0.081 62.646, 0.005, 8.094, -26.7, 20.4s ID 1463-11: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.226, -5.508, 0.030, 0.095 ID 1464-12: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.462, -5.031, 0.018, 0.350 56.819, 0.182, 6.658, -23.8, 5.1s ID 1465-13: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.366, -5.900, 0.052, 0.032 ID 1466-14: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.394, -5.156, 0.029, 0.067 ID 1467-15: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.440, -5.385, 0.050, 0.176 62.736, 0.003, 8.117, -26.7, 3.0s ID 1468-18: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.289, -4.958, 0.181, 0.087 ID 1469-21: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.269, -5.056, 0.011, 0.087 ID 1470-22: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.314, -4.992, 0.017, 0.095 ID 1471-23: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.297, -5.921, 0.038, 0.082 ID 1472-24: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.212, -5.513, 0.044, 0.044 ID 1473-25: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.326, -6.136, 0.003, 0.070 ID 1474-26: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.348, -5.590, 0.026, 0.090 ID 1475-28: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.356, -3.886, 0.067, 0.090 ID 1476-29: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.214, -5.504, 0.035, 0.058 ID 1477-31: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.392, -5.224, 0.011, 0.088 ID 1478-32: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.291, -5.365, 0.009, 0.090 ID 1479-33: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.293, -5.963, 0.059, 0.232 ID 1480-35: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.371, -5.146, 0.001, 0.085 ID 1481-36: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.215, -5.155, 0.034, 0.088 ID 1482-38: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.320, -5.896, 0.046, 0.237 ID 1483-39: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.175, -5.525, 0.045, 0.069 ID 1484-40: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.278, -5.976, 0.039, 0.082 ID 1485-42: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.205, -5.515, 0.036, 0.082 ID 1486-43: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.223, -5.850, 0.075, 0.044 ID 1487-45: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.309, -5.540, 0.044, 0.029 ID 1488-46: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.214, -5.155, 0.034, 0.054 ID 1489-47: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.210, -4.242, 0.054, 0.038 ID 1490-53: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.249, -5.947, 0.048, 0.079 ID 1491-54: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.211, -5.874, 0.028, 0.095 ID 1492-57: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.345, -5.591, 0.025, 0.059 ID 1493-61: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.406, -4.955, 0.004, 0.076 ID 1494-63: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.270, -5.479, 0.002, 0.075 ID 1495-64: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.411, -5.386, 0.018, 0.151 ID 1496-67: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.279, -5.858, 0.053, 0.088 ID 1497-68: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.385, -5.146, 0.002, 0.097 ID 1498-69: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.206, -5.508, 0.029, 0.079 ID 1499-70: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.265, -5.401, 0.014, 0.145 ID 1500-74: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.291, -5.976, 0.040, 0.037 ID 1501-76: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.293, -5.932, 0.037, 0.080 ID 1502-78: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.281, -5.569, 0.038, 0.074 ID 1503-80: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.338, -5.125, 0.017, 0.093 ID 1504-85: * 40 9 68 Ccce 1.05 16i 8d 16i , vol=690.9 ų 0.171, -5.520, 0.023, 0.062 Reached max relaxation (1500); stopping further generation. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 43.5s 2) Structure inference: 15h 1m 42.5s Total: 15h 15m 26.1s No acceptance; return best result in spg=64 Best inferred-SG score observed: -6.2530