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B2ErRu_62

Solved Structure

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Energy-R2 Fit

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FormulaB2ErRu
Crystal Systemorthorhombic
Input SG62
Solved SG18
R20.2872
Chi213.2116
Rwp/Wr82.827
Statusbest_result
Valid Structures1566
Candidates102
Total Time13h 35m 44.3s
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Search Details

Phase 1 SGs59
Phase 2 Pairs53
Refined Structures490
Refine Failures122
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1486-30: * 16  12   13 P2/c           9.73 4g 2f 2e 4g 2d 2c ,  vol=198.0 Å³ 0.497, -6.702, 0.165, 0.071
ID 1487-31: * 16  12   13 P2/c           9.73 4g 2f 2e 4g 2d 2c ,  vol=198.0 Å³ 0.627, -6.384, 0.140, 0.056
ID 1488-32: * 16  12   13 P2/c           9.73 4g 2f 2e 4g 2d 2c ,  vol=198.0 Å³ 0.500, -6.702, 0.168, 0.078
ID 1489-33: * 16  12   13 P2/c           9.73 4g 2f 2e 4g 2d 2c ,  vol=198.0 Å³ 0.627, -6.384, 0.140, 0.061
ID 1490-35: * 16  12   13 P2/c           9.73 4g 2f 2e 4g 2d 2c ,  vol=198.0 Å³ 0.499, -6.702, 0.168, 0.092
ID 1491-37: * 16  12   13 P2/c           9.73 4g 2f 2e 4g 2d 2c ,  vol=198.0 Å³ 0.500, -6.701, 0.167, 0.199
ID 1492-38: * 16  12   13 P2/c           9.73 4g 2f 2e 4g 2d 2c ,  vol=198.0 Å³ 0.630, -6.383, 0.139, 0.075
ID 1493-39: * 16  12   13 P2/c           9.73 4g 2f 2e 4g 2d 2c ,  vol=198.0 Å³ 0.497, -6.702, 0.166, 0.095
ID 1494-43: * 16  12   13 P2/c           9.73 4g 2f 2e 4g 2d 2c ,  vol=198.0 Å³ 0.625, -6.383, 0.140, 0.066

[Pair 38/53] vol=197.9 Å³, spg=4, dims=   5.894     5.304     8.654    47.030: 1 WP choices.
WP #1: spg=4, count=8, dof=24, n_wps=8, wyckoff=[['2a', '2a', '2a', '2a'], ['2a', '2a'], ['2a', '2a']]
ID 1495-1: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.786, -7.046, 0.069, 0.075 87.655,  0.202, 14.797, -37.7, 36.3s
ID 1496-3: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.486, -7.701, 0.075, 0.203
ID 1497-4: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.946, -7.410, 0.017, 0.084 17.795,  0.967,  0.610, -5.8, 18.9s
ID 1498-5: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.840, -7.112, 0.063, 0.070 60.772,  0.616,  7.113, -24.8, 49.3s
ID 1499-6: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.818, -7.115, 0.110, 0.083 71.272,  0.472,  9.783, -29.8, 28.7s
ID 1500-7: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.647, -7.136, 0.087, 0.085
  Refinement failed; continuing search without refined metrics.
ID 1501-8: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.834, -7.192, 0.047, 0.067 [refine-failed]
ID 1502-15: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.798, -7.133, 0.072, 0.080 89.759,  0.163, 15.515, -38.8, 35.0s
ID 1503-16: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.890, -7.127, 0.064, 0.088 80.979,  0.319, 12.629, -34.4, 47.1s
ID 1504-19: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.878, -7.101, 0.072, 0.070 70.179,  0.488,  9.485, -29.2, 24.1s
ID 1505-21: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.934, -7.151, 0.082, 0.085 14.504,  0.978,  0.405, -4.4, 5.8s
ID 1506-24: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.654, -7.142, 0.051, 0.080
ID 1507-27: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.782, -7.218, 0.092, 0.047 68.500,  0.512,  9.036, -28.4, 43.7s
ID 1508-29: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.866, -7.143, 0.048, 0.080 71.617,  0.467,  9.878, -29.9, 31.8s
ID 1509-31: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.900, -7.247, 0.040, 0.077 82.297,  0.296, 13.043, -35.1, 41.9s
ID 1510-35: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.734, -6.938, 0.081, 0.070
ID 1511-36: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.615, -6.427, 0.023, 0.077
ID 1512-37: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.935, -7.212, 0.075, 0.078 59.301,  0.635,  6.772, -24.1, 42.6s
ID 1513-39: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.902, -7.192, 0.074, 0.075 75.060,  0.415, 10.850, -31.6, 18.0s
ID 1514-41: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.746, -7.035, 0.077, 0.069
ID 1515-42: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.845, -7.061, 0.105, 0.074 83.383,  0.278, 13.390, -35.6, 29.4s
ID 1516-44: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.845, -7.225, 0.050, 0.099 63.371,  0.583,  7.734, -26.0, 12.0s
ID 1517-45: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.615, -7.549, 0.035, 0.131
ID 1518-46: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.852, -7.191, 0.054, 0.089 90.096,  0.157, 15.632, -38.9, 39.5s
ID 1519-47: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.523, -7.739, 0.063, 0.234
ID 1520-48: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.844, -7.162, 0.068, 0.090 79.734,  0.339, 12.243, -33.8, 7.1s
ID 1521-50: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.842, -7.187, 0.044, 0.075 75.379,  0.410, 10.942, -31.7, 20.5s
ID 1522-52: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.898, -7.065, 0.125, 0.073 61.627,  0.605,  7.314, -25.2, 36.1s
ID 1523-53: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.671, -7.253, 0.036, 0.090
ID 1524-54: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.581, -7.149, 0.026, 0.070
ID 1525-55: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.854, -7.062, 0.077, 0.073 71.739,  0.465,  9.911, -30.0, 35.5s
ID 1526-57: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.897, -7.102, 0.069, 0.089 67.726,  0.523,  8.833, -28.1, 46.1s
ID 1527-60: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.680, -7.135, 0.098, 0.073
  Refinement failed; continuing search without refined metrics.
ID 1528-61: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.850, -7.177, 0.025, 0.073 [refine-failed]
ID 1529-63: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.924, -7.179, 0.045, 0.055 60.401,  0.621,  7.026, -24.6, 59.7s
ID 1530-64: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.853, -7.120, 0.092, 0.052 80.546,  0.326, 12.494, -34.2, 26.7s
  Refinement failed; continuing search without refined metrics.
ID 1531-66: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.852, -7.083, 0.071, 0.093 [refine-failed]
ID 1532-67: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.861, -7.123, 0.049, 0.083 69.303,  0.501,  9.250, -28.8, 15.4s
ID 1533-73: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.863, -7.107, 0.077, 0.081 79.439,  0.344, 12.153, -33.7, 50.7s
ID 1534-74: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.860, -7.001, 0.068, 0.091 65.304,  0.557,  8.213, -26.9, 28.5s
ID 1535-76: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.523, -6.617, 0.081, 0.078
  Refinement failed; continuing search without refined metrics.
ID 1536-78: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.814, -6.980, 0.043, 0.082 [refine-failed]
ID 1537-79: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.814, -7.163, 0.059, 0.051 68.959,  0.506,  9.158, -28.7, 38.8s
ID 1538-81: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.676, -7.115, 0.105, 0.091
ID 1539-85: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.577, -7.503, 0.050, 0.426
ID 1540-86: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.897, -7.157, 0.087, 0.072 80.717,  0.323, 12.547, -34.3, 39.5s
  Refinement failed; continuing search without refined metrics.
ID 1541-88: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.782, -7.113, 0.108, 0.073 [refine-failed]
ID 1542-92: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.866, -7.182, 0.094, 0.064 69.518,  0.498,  9.307, -28.9, 36.1s
ID 1543-95: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.599, -6.374, 0.062, 0.053
  Refinement failed; continuing search without refined metrics.
ID 1544-96: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.826, -7.056, 0.030, 0.068 [refine-failed]
ID 1545-98: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.513, -7.484, 0.042, 0.284
ID 1546-100: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.873, -7.061, 0.042, 0.071 83.870,  0.269, 13.546, -35.9, 46.1s
ID 1547-101: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.860, -7.173, 0.095, 0.079 87.285,  0.208, 14.672, -37.5, 28.5s
  Refinement failed; continuing search without refined metrics.
ID 1548-103: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.948, -7.236, 0.053, 0.082 [refine-failed]
ID 1549-104: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.842, -7.137, 0.050, 0.087 79.002,  0.351, 12.020, -33.5, 15.2s
ID 1550-105: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.830, -7.166, 0.088, 0.092 70.286,  0.487,  9.514, -29.3, 50.8s
ID 1551-108: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.594, -7.361, 0.037, 0.177
ID 1552-112: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.846, -6.970, 0.068, 0.071 71.764,  0.465,  9.918, -30.0, 46.5s
ID 1553-115: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.906, -6.921, 0.075, 0.070 75.607,  0.406, 11.009, -31.8, 19.9s
ID 1554-116: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.799, -5.976, 0.013, 0.066 84.733,  0.254, 13.827, -36.3, 26.3s
ID 1555-122: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.620, -7.137, 0.083, 0.063
ID 1556-125: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.814, -7.218, 0.102, 0.076 80.869,  0.320, 12.594, -34.4, 34.6s
ID 1557-126: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.817, -7.104, 0.076, 0.088 89.892,  0.160, 15.562, -38.8, 10.0s
ID 1558-131: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.863, -7.187, 0.082, 0.070 74.251,  0.427, 10.617, -31.2, 48.8s
ID 1559-133: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.744, -7.070, 0.087, 0.091
ID 1560-137: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.827, -7.209, 0.047, 0.077 76.490,  0.392, 11.267, -32.3, 15.9s
ID 1561-138: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.647, -5.758, 0.064, 0.096
ID 1562-139: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.854, -7.101, 0.041, 0.075 85.191,  0.246, 13.976, -36.5, 22.4s
ID 1563-141: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.951, -7.104, 0.079, 0.072 15.908,  0.974,  0.487, -5.0, 13.4s
ID 1564-142: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.826, -6.839, 0.087, 0.069 79.967,  0.336, 12.315, -33.9, 21.3s
ID 1565-143: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.854, -7.238, 0.086, 0.074 85.965,  0.232, 14.232, -36.9, 9.4s
  Refinement failed; continuing search without refined metrics.
ID 1566-144: * 16  28    4 P21            9.73 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=197.9 Å³ 0.906, -7.135, 0.074, 0.083 [refine-failed]
Reached max relaxation (1500); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 16.6s
  2) Structure inference: 13h 26m 27.7s
  Total: 13h 35m 44.3s
No acceptance; return best result in spg=18
Best inferred-SG score observed: -35.3424