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Br3NbSe_13

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBr3NbSe
Crystal Systemmonoclinic
Input SG13
Solved SG13
R20.9984
Chi20.0363
Rwp/Wr3.8745
Statusaccepted
Valid Structures1523
Candidates25
Total Time16h 21m 08.0s
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Search Details

Phase 1 SGs5
Phase 2 Pairs5
Refined Structures830
Refine Failures206
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1444-284: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.877, -4.459, 0.004, 0.070 64.105,  0.549,  9.947, -26.8, 31.9s
ID 1445-285: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.681, -4.440, 0.002, 0.077
  Refinement failed; continuing search without refined metrics.
ID 1446-286: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.824, -4.493, 0.005, 0.067 [refine-failed]
ID 1447-287: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.691, -4.042, 0.013, 0.068
ID 1448-288: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.937, -4.482, 0.006, 0.092 55.598,  0.660,  7.483, -22.7, 27.7s
ID 1449-289: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.808, -4.433, 0.009, 0.066 64.871,  0.538, 10.187, -27.2, 29.1s
ID 1450-290: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.664, -4.174, 0.009, 0.192
ID 1451-293: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.681, -4.412, 0.011, 0.298
ID 1452-294: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.683, -4.425, 0.013, 0.060
ID 1453-295: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.788, -4.461, 0.001, 0.097 80.372,  0.290, 15.636, -34.8, 43.5s
  Refinement failed; continuing search without refined metrics.
ID 1454-296: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.702, -4.438, 0.008, 0.075 [refine-failed]
ID 1455-297: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.819, -4.451, 0.011, 0.066 76.885,  0.351, 14.309, -33.1, 29.8s
ID 1456-298: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.827, -4.197, 0.007, 0.067 63.323,  0.560,  9.706, -26.4, 42.9s
ID 1457-300: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.929, -4.411, 0.007, 0.067 62.433,  0.572,  9.435, -26.0, 19.8s
ID 1458-302: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.954, -4.468, 0.004, 0.077 54.954,  0.668,  7.310, -22.4, 15.5s
ID 1459-303: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.840, -4.494, 0.005, 0.095 59.650,  0.609,  8.613, -24.7, 47.4s
ID 1460-304: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.761, -4.493, 0.009, 0.077 82.617,  0.250, 16.522, -36.0, 31.3s
ID 1461-305: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.919, -4.455, 0.001, 0.067 82.146,  0.259, 16.334, -35.7, 16.6s
ID 1462-308: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.904, -4.405, 0.005, 0.088 65.455,  0.529, 10.371, -27.5, 18.2s
ID 1463-309: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.889, -4.434, 0.010, 0.138 69.026,  0.477, 11.533, -29.2, 16.8s
ID 1464-311: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.800, -4.399, 0.008, 0.246 87.116,  0.166, 18.371, -38.3, 41.8s
ID 1465-312: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.833, -4.469, 0.004, 0.084 79.376,  0.308, 15.251, -34.3, 27.5s
ID 1466-313: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.753, -4.177, 0.007, 0.072 84.012,  0.225, 17.085, -36.7, 9.6s
ID 1467-314: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.893, -4.443, 0.004, 0.092 58.384,  0.626,  8.251, -24.1, 18.4s
  Refinement failed; continuing search without refined metrics.
ID 1468-315: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.822, -4.424, 0.002, 0.058 [refine-failed]
ID 1469-316: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.800, -4.059, 0.015, 0.087 77.389,  0.342, 14.497, -33.3, 47.8s
ID 1470-317: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.769, -4.200, 0.000, 0.079 80.737,  0.284, 15.779, -35.0, 35.6s
ID 1471-318: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.830, -4.388, 0.009, 0.073 82.974,  0.244, 16.665, -36.2, 21.3s
ID 1472-319: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.588, -4.439, 0.009, 0.085
ID 1473-320: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.852, -4.459, 0.004, 0.056 76.794,  0.352, 14.275, -33.0, 28.9s
ID 1474-321: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.805, -4.377, 0.011, 0.084 80.701,  0.285, 15.765, -35.0, 25.1s
ID 1475-322: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.921, -4.455, 0.009, 0.109 83.383,  0.236, 16.830, -36.4, 16.3s
ID 1476-323: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.898, -4.450, 0.003, 0.079 75.274,  0.378, 13.716, -32.3, 20.7s
ID 1477-324: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.649, -4.441, 0.006, 0.083
ID 1478-325: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.912, -4.400, 0.001, 0.069 55.943,  0.656,  7.576, -22.9, 31.8s
  Refinement failed; continuing search without refined metrics.
ID 1479-326: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.827, -4.361, 0.001, 0.092 [refine-failed]
ID 1480-328: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.875, -4.461, 0.002, 0.092 74.139,  0.396, 13.305, -31.7, 38.7s
ID 1481-329: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.853, -4.458, 0.004, 0.077 79.833,  0.300, 15.427, -34.6, 15.9s
ID 1482-330: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.835, -4.514, 0.001, 0.093 75.339,  0.377, 13.739, -32.3, 28.0s
ID 1483-331: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.908, -4.403, 0.002, 0.078 68.772,  0.480, 11.449, -29.1, 17.2s
ID 1484-334: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.786, -4.482, 0.006, 0.091 87.838,  0.152, 18.676, -38.6, 20.5s
ID 1485-335: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.929, -4.477, 0.003, 0.075 59.126,  0.616,  8.462, -24.4, 36.4s
ID 1486-336: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.605, -4.445, 0.010, 0.077
ID 1487-337: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.657, -4.436, 0.010, 0.078
ID 1488-338: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.727, -4.280, 0.002, 0.066 88.148,  0.146, 18.808, -38.8, 20.6s
  Refinement failed; continuing search without refined metrics.
ID 1489-341: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.877, -4.462, 0.010, 0.066 [refine-failed]
ID 1490-342: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.851, -4.131, 0.003, 0.090 84.007,  0.225, 17.083, -36.7, 18.9s
ID 1491-345: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.940, -4.485, 0.007, 0.071 55.378,  0.663,  7.423, -22.6, 20.1s
ID 1492-346: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.946, -4.530, 0.001, 0.065 57.913,  0.632,  8.119, -23.8, 22.0s
ID 1493-347: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.911, -4.434, 0.008, 0.076 62.352,  0.573,  9.411, -26.0, 46.3s
ID 1494-348: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.767, -4.457, 0.002, 0.079 83.999,  0.225, 17.079, -36.7, 31.3s
ID 1495-352: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.887, -4.440, 0.012, 0.082 68.832,  0.480, 11.469, -29.1, 30.0s
ID 1496-353: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.775, -4.388, 0.014, 0.123 80.366,  0.291, 15.634, -34.8, 55.3s
ID 1497-355: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.925, -4.388, 0.016, 0.067 61.069,  0.590,  9.027, -25.3, 35.5s
ID 1498-357: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.822, -4.187, 0.000, 0.066 78.280,  0.327, 14.833, -33.8, 16.8s
ID 1499-358: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.717, -4.438, 0.002, 0.132 89.961,  0.111, 19.590, -39.7, 25.4s
ID 1500-361: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.772, -4.489, 0.007, 0.075 85.708,  0.193, 17.782, -37.5, 18.4s
ID 1501-362: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.799, -4.409, 0.012, 0.091 73.871,  0.401, 13.209, -31.6, 43.4s
ID 1502-363: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.863, -4.451, 0.002, 0.081 85.179,  0.203, 17.563, -37.3, 24.9s
ID 1503-365: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.903, -4.450, 0.011, 0.089 62.837,  0.566,  9.558, -26.2, 12.6s
ID 1504-366: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.844, -4.176, 0.005, 0.089 72.430,  0.424, 12.699, -30.9, 35.9s
ID 1505-367: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.855, -4.469, 0.002, 0.052 79.150,  0.312, 15.165, -34.2, 22.3s
ID 1506-368: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.905, -4.475, 0.003, 0.073 83.058,  0.242, 16.699, -36.2, 13.0s
ID 1507-370: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.872, -4.479, 0.004, 0.067 78.062,  0.331, 14.751, -33.7, 22.6s
ID 1508-371: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.782, -4.455, 0.011, 0.081 80.123,  0.295, 15.539, -34.7, 24.6s
ID 1509-372: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.715, -4.295, 0.009, 0.086 83.550,  0.233, 16.897, -36.4, 13.7s
ID 1510-373: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.815, -4.489, 0.006, 0.075 63.377,  0.559,  9.723, -26.5, 38.5s
  Refinement failed; continuing search without refined metrics.
ID 1511-374: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.757, -4.456, 0.002, 0.086 [refine-failed]
ID 1512-375: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.850, -4.424, 0.002, 0.076 83.192,  0.240, 16.753, -36.3, 18.4s
ID 1513-376: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.806, -4.467, 0.002, 0.062 81.690,  0.267, 16.154, -35.5, 17.9s
ID 1514-377: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.936, -4.472, 0.003, 0.082 53.842,  0.682,  7.017, -21.9, 33.3s
ID 1515-380: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.834, -4.384, 0.006, 0.073 79.314,  0.309, 15.227, -34.3, 25.6s
ID 1516-381: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.813, -4.517, 0.000, 0.061 79.595,  0.304, 15.335, -34.4, 42.3s
  Refinement failed; continuing search without refined metrics.
ID 1517-383: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.806, -4.421, 0.008, 0.064 [refine-failed]
ID 1518-384: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.741, -4.060, 0.009, 0.089 85.447,  0.198, 17.674, -37.4, 40.7s
ID 1519-385: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.778, -4.270, 0.003, 0.058 76.825,  0.352, 14.287, -33.1, 52.8s
ID 1520-386: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.870, -4.512, 0.003, 0.093 80.208,  0.293, 15.572, -34.8, 19.0s
ID 1521-387: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.819, -4.180, 0.002, 0.085 81.052,  0.278, 15.902, -35.2, 24.1s
ID 1522-388: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.636, -4.437, 0.011, 0.049
ID 1523-389: * 20  19   13 P2/c           4.02 4g 4g 4g 4g 4g ,  vol=680.7 Å³ 0.930, -4.377, 0.004, 0.092 76.614,  0.355, 14.208, -33.0, 8.9s
Metrics: Wr=3.8745, R2=0.9984, Chi2=0.0363, score=-0.0595, accepted=True, E=-4.5372, dE=0.0058
Early stop: excellent solution found.

Final refinement results: Wr=3.8745, R2=0.9984, Chi2=0.0363
Best structure saved to 0518/cifs/Match_Br3NbSe_13.cif
Reached max relaxation (1500); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 58.1s
  2) Structure inference: 16h 16m 09.9s
  Total: 16h 21m 08.0s
No acceptance; return best result in spg=13
Best inferred-SG score observed: -36.3236