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Li3N_191

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLi3N
Crystal Systemhexagonal
Input SG191
Solved SG52
R20.9779
Chi20.2478
Rwp/Wr12.7422
Statusbest_result
Valid Structures1510
Candidates3024
Total Time8h 33m 40.2s
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Search Details

Phase 1 SGs160
Phase 2 Pairs1755
Refined Structures1501
Refine Failures9
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1430-18: * 16   8   52 Pnna           1.29 8e 4d 4c ,  vol=179.6 Å³ 0.566, -3.560, 0.030, 0.081 51.399,  0.640,  4.032, -20.4, 2.3s
ID 1431-20: * 16   8   52 Pnna           1.29 8e 4d 4c ,  vol=179.6 Å³ 0.514, -3.571, 0.012, 0.086 52.722,  0.621,  4.242, -21.0, 1.8s
ID 1432-21: * 16   8   52 Pnna           1.29 8e 4d 4c ,  vol=179.6 Å³ 0.517, -3.571, 0.010, 0.094 53.861,  0.605,  4.428, -21.5, 1.8s
ID 1433-22: * 16   8   52 Pnna           1.29 8e 4d 4c ,  vol=179.6 Å³ 0.462, -3.171, 0.085, 0.447 58.647,  0.531,  5.249, -23.7, 1.8s
ID 1434-23: * 16   8   52 Pnna           1.29 8e 4d 4c ,  vol=179.6 Å³ 0.517, -3.571, 0.011, 0.073 53.769,  0.606,  4.413, -21.5, 1.8s
ID 1435-25: * 16   8   52 Pnna           1.29 8e 4d 4c ,  vol=179.6 Å³ 0.543, -3.564, 0.039, 0.099 57.768,  0.545,  5.093, -23.3, 3.1s
ID 1436-26: * 16   8   52 Pnna           1.29 8e 4d 4c ,  vol=179.6 Å³ 0.522, -3.571, 0.005, 0.093 53.888,  0.604,  4.432, -21.5, 1.7s

[Pair 183/1755] vol=220.0 Å³, spg=57, dims=   4.470     7.780     6.325: 1 WP choices.
WP #1: spg=57, count=3, dof=6, n_wps=4, wyckoff=[['4d', '4d', '4a'], ['4d']]
ID 1437-1: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.499, -3.643, 0.026, 0.084 79.224,  0.145,  9.579, -33.4, 6.9s
ID 1438-3: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.504, -3.645, 0.024, 0.088 79.318,  0.143,  9.602, -33.4, 12.2s
ID 1439-4: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.593, -3.447, 0.013, 0.100 79.436,  0.140,  9.631, -33.5, 32.2s
ID 1440-5: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.564, -3.638, 0.024, 0.083 68.474,  0.361,  7.156, -28.3, 7.8s
ID 1441-6: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.552, -3.644, 0.022, 0.087 72.555,  0.283,  8.035, -30.2, 3.7s
ID 1442-7: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.563, -3.631, 0.026, 0.084 65.606,  0.413,  6.569, -26.9, 16.7s
ID 1443-9: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.542, -3.647, 0.021, 0.079 75.503,  0.223,  8.701, -31.6, 9.0s
ID 1444-11: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.514, -3.647, 0.022, 0.079 79.060,  0.148,  9.540, -33.3, 30.3s
ID 1445-12: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.566, -3.569, 0.009, 0.470 73.322,  0.267,  8.205, -30.6, 1.6s
ID 1446-14: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.554, -3.643, 0.023, 0.093 72.066,  0.292,  7.927, -30.0, 7.5s
ID 1447-15: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.563, -3.638, 0.023, 0.088 68.746,  0.356,  7.213, -28.4, 6.0s
ID 1448-16: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.564, -3.638, 0.023, 0.084 68.861,  0.354,  7.237, -28.5, 6.3s
ID 1449-18: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.547, -3.644, 0.023, 0.093 73.923,  0.255,  8.340, -30.9, 3.5s
ID 1450-19: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.561, -3.628, 0.026, 0.095 64.887,  0.426,  6.426, -26.6, 20.7s
ID 1451-20: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.581, -3.240, 0.048, 0.087 73.417,  0.265,  8.226, -30.6, 2.3s
ID 1452-22: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.565, -3.635, 0.024, 0.084 66.371,  0.400,  6.723, -27.3, 14.1s
ID 1453-23: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.559, -3.641, 0.021, 0.082 70.454,  0.324,  7.576, -29.2, 9.6s
ID 1454-24: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.533, -3.447, 0.045, 0.084 72.110,  0.291,  7.936, -30.0, 2.4s
ID 1455-25: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.561, -3.639, 0.023, 0.193 69.968,  0.333,  7.472, -29.0, 14.7s
ID 1456-26: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.523, -3.648, 0.021, 0.079 78.215,  0.166,  9.337, -32.9, 32.1s
ID 1457-27: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.544, -3.647, 0.021, 0.087 75.291,  0.227,  8.652, -31.5, 3.3s
ID 1458-28: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.551, -3.644, 0.021, 0.078 72.975,  0.274,  8.128, -30.4, 11.8s
ID 1459-29: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.568, -3.624, 0.025, 0.247 67.101,  0.386,  6.872, -27.6, 16.7s
ID 1460-30: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.558, -3.640, 0.021, 0.113 70.636,  0.320,  7.615, -29.3, 5.4s
ID 1461-31: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.537, -3.648, 0.022, 0.088 76.290,  0.207,  8.883, -32.0, 3.6s
ID 1462-32: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.566, -3.631, 0.024, 0.258 66.287,  0.401,  6.706, -27.3, 6.7s
ID 1463-33: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.564, -3.636, 0.020, 0.200 68.854,  0.354,  7.236, -28.5, 10.9s

[Pair 184/1755] vol=220.0 Å³, spg=57, dims=   7.780     4.470     6.325: 1 WP choices.
WP #1: spg=57, count=3, dof=6, n_wps=4, wyckoff=[['4d', '4d', '4a'], ['4d']]
ID 1464-1: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.311, -3.102, 0.025, 0.040 80.233,  0.123,  9.825, -33.9, 1.5s
ID 1465-2: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.331, -3.458, 0.001, 0.077 33.825,  0.844,  1.746, -12.6, 43.9s
ID 1466-4: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.456, -3.461, 0.016, 0.100 81.128,  0.103, 10.045, -34.3, 16.9s
ID 1467-5: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.424, -3.469, 0.014, 0.088 79.806,  0.132,  9.721, -33.7, 22.3s
ID 1468-7: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.438, -3.468, 0.016, 0.091 79.445,  0.140,  9.633, -33.5, 20.7s
ID 1469-9: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.431, -3.462, 0.014, 0.086 80.550,  0.116,  9.903, -34.0, 35.9s
ID 1470-11: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.307, -2.804, 0.023, 0.090 85.030,  0.015, 11.035, -36.2, 14.7s
  Refinement failed; continuing search without refined metrics.
ID 1471-12: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.337, -3.457, 0.001, 0.092 [refine-failed]
ID 1472-14: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.330, -3.458, 0.002, 0.074 53.511,  0.610,  4.370, -21.4, 27.5s
ID 1473-16: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.374, -3.458, 0.008, 0.058 79.888,  0.130,  9.741, -33.7, 10.7s
ID 1474-18: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.314, -3.102, 0.023, 0.082 80.094,  0.126,  9.791, -33.8, 1.4s
ID 1475-19: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.451, -3.468, 0.017, 0.109 73.612,  0.262,  8.270, -30.7, 54.5s
ID 1476-20: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.618, -2.797, 0.043, 0.078 64.628,  0.431,  6.375, -26.5, 12.8s
ID 1477-22: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.448, -3.461, 0.016, 0.084 81.012,  0.106, 10.017, -34.2, 10.6s
ID 1478-23: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.233, -3.104, 0.109, 0.088 84.715,  0.022, 10.953, -36.0, 3.7s
ID 1479-24: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.408, -2.928, 0.029, 0.082 82.650,  0.069, 10.426, -35.0, 15.9s
ID 1480-25: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.457, -3.469, 0.019, 0.091 82.462,  0.073, 10.379, -35.0, 15.7s
ID 1481-26: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.308, -2.804, 0.024, 0.095 85.108,  0.013, 11.055, -36.2, 11.4s
ID 1482-27: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.390, -3.454, 0.012, 0.079 95.627, -0.246, 13.957, -41.4, 16.3s
ID 1483-28: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.576, -2.790, 0.043, 0.060 80.032,  0.127,  9.776, -33.8, 6.1s
ID 1484-29: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.325, -3.459, 0.002, 0.034 100.000, -0.412, 15.808, -43.8, 17.3s
ID 1485-30: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.371, -2.423, 0.074, 0.054 85.075,  0.014, 11.047, -36.2, 5.8s
ID 1486-31: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.330, -3.458, 0.002, 0.074 53.511,  0.610,  4.370, -21.4, 22.9s
  Refinement failed; continuing search without refined metrics.
ID 1487-32: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.346, -3.457, 0.001, 0.084 [refine-failed]
ID 1488-33: * 16   9   57 Pbcm           1.05 4d 4d 4a 4d ,  vol=220.0 Å³ 0.458, -3.468, 0.018, 0.077 81.444,  0.096, 10.124, -34.5, 49.5s

[Pair 185/1755] vol=110.0 Å³, spg=18, dims=   4.471     7.780     3.162: 1 WP choices.
WP #1: spg=18, count=1, dof=11, n_wps=5, wyckoff=[['4c', '4c', '4c'], ['2b', '2a']]
ID 1489-1: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.506, -3.032, 0.111, 0.080 21.983,  0.934,  0.738, -7.5, 5.6s
ID 1490-2: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.557, -3.029, 0.130, 0.093 54.615,  0.593,  4.552, -21.9, 1.4s
ID 1491-3: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.473, -3.276, 0.291, 0.070 64.238,  0.438,  6.298, -26.3, 2.4s
ID 1492-5: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.473, -3.275, 0.291, 0.088 64.242,  0.438,  6.299, -26.3, 2.4s
ID 1493-7: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.495, -3.008, 0.275, 0.096 60.453,  0.502,  5.578, -24.5, 1.1s
ID 1494-12: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.447, -3.158, 0.207, 0.089 64.473,  0.433,  6.344, -26.4, 2.1s
ID 1495-15: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.463, -3.229, 0.290, 0.064 62.156,  0.473,  5.896, -25.3, 25.0s
ID 1496-16: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.500, -3.011, 0.268, 0.084 60.047,  0.509,  5.503, -24.4, 2.0s
ID 1497-18: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.486, -3.135, 0.168, 0.069 20.966,  0.940,  0.671, -7.1, 4.3s
ID 1498-22: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.447, -3.235, 0.291, 0.060 58.247,  0.538,  5.178, -23.5, 52.5s
ID 1499-23: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.475, -3.274, 0.288, 0.075 64.157,  0.439,  6.282, -26.3, 2.9s
ID 1500-24: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.473, -3.275, 0.292, 0.061 64.243,  0.438,  6.299, -26.3, 2.4s
ID 1501-27: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.472, -3.275, 0.293, 0.070 64.257,  0.437,  6.302, -26.3, 2.3s
ID 1502-28: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.513, -3.109, 0.232, 0.080 57.903,  0.543,  5.117, -23.4, 1.1s
ID 1503-29: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.497, -3.133, 0.177, 0.086 19.838,  0.946,  0.601, -6.6, 4.9s
ID 1504-31: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.441, -3.159, 0.209, 0.080 64.433,  0.434,  6.336, -26.4, 2.0s
ID 1505-33: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.473, -3.275, 0.290, 0.056 64.220,  0.438,  6.295, -26.3, 2.5s
ID 1506-35: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.457, -3.221, 0.292, 0.082 62.432,  0.469,  5.949, -25.5, 1.7s
ID 1507-38: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.473, -3.275, 0.291, 0.069 64.256,  0.437,  6.302, -26.3, 2.3s
ID 1508-40: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.461, -3.226, 0.291, 0.091 62.531,  0.467,  5.968, -25.5, 4.8s
ID 1509-43: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.473, -3.275, 0.291, 0.063 64.243,  0.438,  6.299, -26.3, 2.5s
ID 1510-48: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=110.0 Å³ 0.473, -3.275, 0.292, 0.081 64.251,  0.437,  6.301, -26.3, 2.4s
Reached max relaxation (1500); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 39.7s
  2) Structure inference: 8h 22m 00.5s
  Total: 8h 33m 40.2s
No acceptance; return best result in spg=52
Best inferred-SG score observed: -3.6796