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BLi_62

Solved Structure

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Energy-R2 Fit

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FormulaBLi
Crystal Systemorthorhombic
Input SG62
Solved SG181
R20.0648
Chi26.2162
Rwp/Wr86.7901
Statusbest_result
Valid Structures1503
Candidates3391
Total Time9h 52m 46.5s
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Search Details

Phase 1 SGs82
Phase 2 Pairs1156
Refined Structures1408
Refine Failures95
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1433-24: *  6   6  183 P6mm           0.58 2b 1a 2b 1a ,  vol=152.4 Å³ 0.323, -2.268, 0.055, 0.087 89.426,  0.007,  6.600, -37.1, 1.1s
ID 1434-25: *  6   6  183 P6mm           0.58 2b 1a 2b 1a ,  vol=152.4 Å³ 0.330, -2.559, 0.055, 0.088 89.426,  0.007,  6.600, -37.1, 2.1s
ID 1435-27: *  6   6  183 P6mm           0.58 2b 1a 2b 1a ,  vol=152.4 Å³ 0.330, -2.559, 0.055, 0.088 89.547,  0.004,  6.617, -37.1, 1.3s

[Pair 176/1156] vol=140.1 Å³, spg=147, dims=   6.215     4.188: 1 WP choices.
WP #1: spg=147, count=1, dof=8, n_wps=6, wyckoff=[['6g', '2d', '1a'], ['6g', '2d', '1b']]
ID 1436-2: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.654, -2.684, 0.141, 0.082 26.410,  0.913,  0.576, -9.3, 8.0s
ID 1437-4: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.465, -3.923, 0.135, 0.072 25.342,  0.920,  0.530, -8.9, 4.2s
ID 1438-6: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.499, -3.697, 0.048, 0.092 20.640,  0.947,  0.352, -6.9, 20.9s
ID 1439-11: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.670, -3.867, 0.016, 0.088 25.481,  0.919,  0.536, -8.9, 10.8s
ID 1440-12: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.471, -3.757, 0.032, 0.074 26.905,  0.910,  0.597, -9.5, 8.5s
ID 1441-13: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.557, -3.775, 0.166, 0.080 100.000, -0.528, 10.155, -42.8, 2.3s
ID 1442-14: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.650, -3.834, 0.020, 0.089 24.912,  0.923,  0.512, -8.7, 13.5s
ID 1443-15: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.473, -3.787, 0.082, 0.086 25.652,  0.918,  0.543, -9.0, 8.4s
ID 1444-18: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.603, -3.529, 0.089, 0.095 24.438,  0.926,  0.493, -8.5, 5.7s
ID 1445-19: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.463, -3.923, 0.139, 0.078 43.111,  0.769,  1.534, -16.4, 3.7s
ID 1446-20: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.562, -3.775, 0.161, 0.069 94.180, -0.101,  7.320, -39.3, 7.0s
ID 1447-21: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.465, -3.923, 0.137, 0.068 25.205,  0.921,  0.524, -8.8, 4.5s
ID 1448-24: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.468, -3.756, 0.029, 0.064 25.912,  0.917,  0.554, -9.1, 14.0s
ID 1449-25: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.471, -3.787, 0.080, 0.078 25.659,  0.918,  0.543, -9.0, 7.4s
ID 1450-26: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.667, -3.867, 0.017, 0.098 24.845,  0.923,  0.509, -8.7, 39.2s
ID 1451-29: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.674, -3.867, 0.017, 0.096 24.747,  0.924,  0.505, -8.6, 22.3s
ID 1452-31: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.466, -3.922, 0.134, 0.098 26.195,  0.915,  0.566, -9.2, 11.0s
ID 1453-32: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.478, -3.786, 0.083, 0.092 91.234, -0.033,  6.869, -37.9, 3.1s
ID 1454-33: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.590, -3.568, 0.181, 0.092 72.566,  0.346,  4.346, -29.4, 7.0s
ID 1455-35: * 18  10  147 P-3            1.89 6g 2d 1a 6g 2d 1b ,  vol=140.1 Å³ 0.467, -3.922, 0.134, 0.080 25.449,  0.920,  0.534, -8.9, 4.4s

[Pair 177/1156] vol=90.7 Å³, spg=139, dims=   3.291     8.374: 3 WP choices.
WP #1: spg=139, count=1, dof=2, n_wps=4, wyckoff=[['4e', '2a'], ['4e', '2b']]
  Refinement failed; continuing search without refined metrics.
ID 1456-3: * 12   4  139 I4/mmm         1.95 4e 2a 4e 2b ,  vol=90.7 Å³ 0.248, -2.292, 0.207, 0.081 [refine-failed]
ID 1457-5: * 12   4  139 I4/mmm         1.95 4e 2a 4e 2b ,  vol=90.7 Å³ 0.284, -0.512, 0.136, 0.099 90.410, -0.015,  6.746, -37.5, 10.0s
ID 1458-13: * 12   4  139 I4/mmm         1.95 4e 2a 4e 2b ,  vol=90.7 Å³ 0.284, -0.512, 0.137, 0.037 88.079,  0.037,  6.402, -36.5, 2.6s
ID 1459-15: * 12   4  139 I4/mmm         1.95 4e 2a 4e 2b ,  vol=90.7 Å³ 0.247, -2.292, 0.203, 0.078 89.426,  0.007,  6.600, -37.1, 1.3s
WP #2: spg=139, count=9, dof=2, n_wps=2, wyckoff=[['4e'], ['4e']]
ID 1460-5: *  8   4  139 I4/mmm         1.30 4e 4e ,  vol=90.7 Å³ 0.413, -3.544, 0.017, 0.076 90.593, -0.019,  6.773, -37.6, 1.6s
ID 1461-13: *  8   4  139 I4/mmm         1.30 4e 4e ,  vol=90.7 Å³ 0.409, -3.544, 0.018, 0.138 89.836, -0.002,  6.660, -37.3, 1.2s
ID 1462-15: *  8   4  139 I4/mmm         1.30 4e 4e ,  vol=90.7 Å³ 0.413, -3.544, 0.017, 0.076 90.593, -0.019,  6.773, -37.6, 1.3s
WP #3: spg=139, count=1, dof=0, n_wps=2, wyckoff=[['2b'], ['2a']]
ID 1463-1: *  4   2  139 I4/mmm         0.65 2b 2a ,  vol=90.7 Å³ 0.438, -2.480, 0.016, 0.000 25.294,  0.921,  0.528, -8.8, 1.8s

[Pair 178/1156] vol=196.3 Å³, spg=109, dims=   5.921     5.600: 1 WP choices.
WP #1: spg=109, count=4, dof=2, n_wps=2, wyckoff=[['4a'], ['4a']]
ID 1464-1: *  8   4  109 I41md          0.60 4a 4a ,  vol=196.3 Å³ 0.408, -2.219, 0.054, 0.091 89.432,  0.007,  6.600, -37.1, 3.3s
ID 1465-2: *  8   4  109 I41md          0.60 4a 4a ,  vol=196.3 Å³ 0.408, -2.219, 0.054, 0.090 89.430,  0.007,  6.600, -37.1, 3.3s
ID 1466-3: *  8   4  109 I41md          0.60 4a 4a ,  vol=196.3 Å³ 0.408, -2.219, 0.054, 0.091 89.432,  0.007,  6.600, -37.1, 3.3s
ID 1467-5: *  8   4  109 I41md          0.60 4a 4a ,  vol=196.3 Å³ 0.408, -2.219, 0.054, 0.090 89.435,  0.007,  6.601, -37.1, 3.1s
ID 1468-6: *  8   4  109 I41md          0.60 4a 4a ,  vol=196.3 Å³ 0.408, -2.219, 0.054, 0.091 89.438,  0.007,  6.601, -37.1, 3.3s
ID 1469-7: *  8   4  109 I41md          0.60 4a 4a ,  vol=196.3 Å³ 0.408, -2.219, 0.054, 0.090 89.435,  0.007,  6.601, -37.1, 3.4s
ID 1470-8: *  8   4  109 I41md          0.60 4a 4a ,  vol=196.3 Å³ 0.408, -2.219, 0.054, 0.090 89.435,  0.007,  6.601, -37.1, 3.4s
ID 1471-9: *  8   4  109 I41md          0.60 4a 4a ,  vol=196.3 Å³ 0.408, -2.219, 0.054, 0.091 89.432,  0.007,  6.600, -37.1, 3.4s

[Pair 179/1156] vol=141.4 Å³, spg=164, dims=   4.836     6.981: 1 WP choices.
WP #1: spg=164, count=3, dof=6, n_wps=6, wyckoff=[['2d', '2d', '2c'], ['2d', '2d', '2c']]
  Refinement failed; continuing search without refined metrics.
ID 1472-6: * 12   8  164 P-3m1          1.25 2d 2d 2c 2d 2d 2c ,  vol=141.4 Å³ 0.287, -2.240, 0.059, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1473-18: * 12   8  164 P-3m1          1.25 2d 2d 2c 2d 2d 2c ,  vol=141.4 Å³ 0.293, -3.020, 0.001, 0.099 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1474-19: * 12   8  164 P-3m1          1.25 2d 2d 2c 2d 2d 2c ,  vol=141.4 Å³ 0.287, -2.241, 0.059, 0.092 [refine-failed]

[Pair 180/1156] vol=152.4 Å³, spg=144, dims=   4.836     7.525: 1 WP choices.
WP #1: spg=144, count=1, dof=6, n_wps=2, wyckoff=[['3a'], ['3a']]
ID 1475-1: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.528, -2.585, 0.064, 0.066 25.579,  0.919,  0.540, -9.0, 10.3s
ID 1476-2: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.504, -2.581, 0.066, 0.311 25.502,  0.919,  0.537, -8.9, 5.5s
ID 1477-3: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.507, -2.679, 0.071, 0.083 25.988,  0.916,  0.557, -9.1, 6.9s
ID 1478-4: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.508, -2.677, 0.071, 0.088 30.899,  0.881,  0.788, -11.2, 5.1s
ID 1479-5: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.506, -2.679, 0.071, 0.097 25.758,  0.918,  0.548, -9.0, 6.9s
ID 1480-6: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.507, -2.677, 0.072, 0.090 25.824,  0.917,  0.550, -9.1, 7.2s
ID 1481-8: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.506, -2.680, 0.072, 0.056 25.802,  0.917,  0.549, -9.1, 5.9s
ID 1482-9: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.508, -2.537, 0.066, 0.164 25.662,  0.918,  0.543, -9.0, 5.1s
ID 1483-10: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.507, -2.680, 0.072, 0.077 59.603,  0.559,  2.932, -23.6, 4.2s
ID 1484-11: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.507, -2.676, 0.072, 0.099 26.010,  0.916,  0.558, -9.1, 7.0s
ID 1485-12: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.508, -2.676, 0.071, 0.082 26.531,  0.913,  0.581, -9.4, 5.8s
ID 1486-13: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.487, -2.315, 0.039, 0.081 54.933,  0.625,  2.490, -21.5, 4.0s
ID 1487-14: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.527, -2.597, 0.066, 0.214 25.830,  0.917,  0.551, -9.1, 4.2s
ID 1488-15: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.507, -2.679, 0.071, 0.068 47.790,  0.716,  1.885, -18.4, 5.2s
ID 1489-16: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.541, -2.531, 0.064, 0.222 25.698,  0.918,  0.545, -9.0, 5.4s
ID 1490-17: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.528, -2.585, 0.064, 0.066 25.579,  0.919,  0.540, -9.0, 3.9s
ID 1491-18: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.507, -2.679, 0.071, 0.068 26.461,  0.913,  0.578, -9.3, 7.0s
ID 1492-19: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.525, -2.600, 0.065, 0.152 27.360,  0.907,  0.618, -9.7, 3.7s
ID 1493-20: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.507, -2.678, 0.072, 0.074 26.362,  0.914,  0.574, -9.3, 7.0s
ID 1494-21: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.507, -2.679, 0.072, 0.049 32.992,  0.865,  0.898, -12.1, 5.3s
ID 1495-22: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.507, -2.680, 0.072, 0.077 73.260,  0.334,  4.429, -29.7, 4.4s
ID 1496-23: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.527, -2.611, 0.066, 0.225 25.631,  0.918,  0.542, -9.0, 4.7s
ID 1497-24: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.506, -2.680, 0.072, 0.056 27.411,  0.907,  0.620, -9.7, 6.3s
ID 1498-25: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.524, -2.588, 0.064, 0.063 31.993,  0.873,  0.845, -11.7, 3.6s
ID 1499-26: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.506, -2.680, 0.072, 0.051 33.947,  0.857,  0.951, -12.5, 5.1s
ID 1500-27: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.507, -2.679, 0.071, 0.061 30.493,  0.885,  0.767, -11.0, 5.0s
ID 1501-28: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.506, -2.680, 0.071, 0.066 32.079,  0.872,  0.849, -11.7, 6.2s
ID 1502-29: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.515, -2.653, 0.068, 0.261 26.251,  0.914,  0.569, -9.2, 5.6s
ID 1503-30: *  6   8  144 P31            0.58 3a 3a ,  vol=152.4 Å³ 0.477, -2.309, 0.037, 0.078 62.267,  0.519,  3.200, -24.8, 4.0s
Reached max relaxation (1500); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 07.3s
  2) Structure inference: 9h 47m 39.3s
  Total: 9h 52m 46.5s
No acceptance; return best result in spg=194
Best inferred-SG score observed: -6.3784