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LiN3_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLiN3
Crystal Systemmonoclinic
Input SG12
Solved SG65
R20.0346
Chi214.2159
Rwp/Wr89.9961
Statusbest_result
Valid Structures1531
Candidates2564
Total Time22h 7m 09.7s
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Search Details

Phase 1 SGs160
Phase 2 Pairs1492
Refined Structures1051
Refine Failures480
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1470-22: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.457, -5.566, 0.001, 0.135 90.068,  0.033, 14.239, -38.8, 5.3s
  Refinement failed; continuing search without refined metrics.
ID 1471-23: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.517, -5.112, 0.007, 0.119 [refine-failed]
ID 1472-25: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.421, -5.363, 0.022, 0.088 90.127,  0.032, 14.257, -38.9, 59.4s
ID 1473-28: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.507, -5.979, 0.010, 0.131 89.672,  0.042, 14.114, -38.6, 30.4s
  Refinement failed; continuing search without refined metrics.
ID 1474-29: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.392, -5.011, 0.004, 0.236 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1475-30: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.562, -5.821, 0.025, 0.160 [refine-failed]
ID 1476-32: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.545, -6.642, 0.025, 0.091 89.039,  0.055, 13.915, -38.3, 26.2s
ID 1477-33: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.598, -5.743, 0.027, 0.140 87.197,  0.094, 13.345, -37.4, 10.1s
ID 1478-38: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.529, -5.102, 0.001, 0.146 89.420,  0.047, 14.034, -38.5, 6.3s
ID 1479-39: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.491, -6.625, 0.025, 0.164 89.161,  0.052, 13.953, -38.4, 32.9s
  Refinement failed; continuing search without refined metrics.
ID 1480-41: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.538, -6.724, 0.010, 0.413 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1481-42: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.589, -4.932, 0.003, 0.250 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1482-44: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.549, -5.100, 0.015, 0.312 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1483-47: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.519, -6.653, 0.011, 0.223 [refine-failed]
ID 1484-48: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.543, -5.717, 0.022, 0.230 90.070,  0.033, 14.239, -38.8, 32.9s
  Refinement failed; continuing search without refined metrics.
ID 1485-50: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.479, -5.794, 0.020, 0.096 [refine-failed]
ID 1486-52: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.521, -5.162, 0.011, 0.148 89.393,  0.047, 14.026, -38.5, 10.1s
ID 1487-55: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.593, -5.043, 0.018, 0.095 75.708,  0.317, 10.060, -31.8, 8.6s
  Refinement failed; continuing search without refined metrics.
ID 1488-60: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.534, -5.257, 0.002, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1489-61: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.731, -4.452, 0.020, 0.483 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1490-64: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.405, -5.354, 0.020, 0.393 [refine-failed]
ID 1491-65: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.506, -5.046, 0.003, 0.079 88.705,  0.062, 13.811, -38.2, 50.5s
  Refinement failed; continuing search without refined metrics.
ID 1492-74: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.443, -5.444, 0.023, 0.238 [refine-failed]
ID 1493-78: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.392, -5.439, 0.025, 0.136 88.264,  0.071, 13.674, -37.9, 58.6s
ID 1494-79: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.646, -5.764, 0.018, 0.097 83.485,  0.169, 12.233, -35.6, 35.4s
  Refinement failed; continuing search without refined metrics.
ID 1495-80: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.357, -5.292, 0.008, 0.213 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1496-83: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.447, -5.240, 0.025, 0.317 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1497-85: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.539, -6.672, 0.024, 0.153 [refine-failed]
ID 1498-90: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.396, -5.167, 0.013, 0.200 87.004,  0.098, 13.286, -37.3, 56.2s
ID 1499-94: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.449, -5.481, 0.024, 0.471 89.945,  0.036, 14.200, -38.8, 25.7s
  Refinement failed; continuing search without refined metrics.
ID 1500-95: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.346, -5.317, 0.002, 0.286 [refine-failed]
ID 1501-97: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.396, -5.455, 0.004, 0.182 90.399,  0.026, 14.344, -39.0, 12.1s
  Refinement failed; continuing search without refined metrics.
ID 1502-103: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.587, -5.087, 0.009, 0.098 [refine-failed]
ID 1503-104: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.471, -6.241, 0.000, 0.158 89.774,  0.039, 14.146, -38.7, 58.1s
ID 1504-106: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.549, -6.613, 0.020, 0.342 86.662,  0.105, 13.182, -37.1, 60.0s
ID 1505-107: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.413, -5.418, 0.029, 0.092 89.680,  0.041, 14.116, -38.6, 5.3s
ID 1506-110: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.495, -6.620, 0.021, 0.493 90.728,  0.019, 14.448, -39.2, 19.7s
ID 1507-112: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.537, -6.578, 0.022, 0.319 89.379,  0.048, 14.022, -38.5, 5.5s
ID 1508-113: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.568, -6.050, 0.009, 0.085 86.922,  0.099, 13.261, -37.3, 45.6s
  Refinement failed; continuing search without refined metrics.
ID 1509-116: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.455, -5.422, 0.031, 0.093 [refine-failed]
ID 1510-120: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.465, -5.521, 0.030, 0.079 90.043,  0.034, 14.231, -38.8, 14.7s
  Refinement failed; continuing search without refined metrics.
ID 1511-124: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.613, -6.621, 0.027, 0.162 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1512-125: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.511, -4.995, 0.002, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1513-126: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.481, -5.370, 0.025, 0.125 [refine-failed]
ID 1514-127: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.577, -4.975, 0.003, 0.091 88.465,  0.067, 13.736, -38.0, 9.8s
ID 1515-131: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.439, -5.774, 0.008, 0.093 89.519,  0.045, 14.066, -38.6, 34.7s
ID 1516-132: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.566, -5.987, 0.002, 0.227 88.097,  0.075, 13.622, -37.9, 39.0s
ID 1517-133: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.637, -5.053, 0.007, 0.258 82.762,  0.184, 12.022, -35.2, 44.5s
  Refinement failed; continuing search without refined metrics.
ID 1518-136: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.476, -4.978, 0.001, 0.246 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1519-138: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.470, -6.141, 0.001, 0.097 [refine-failed]
ID 1520-139: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.520, -5.022, 0.004, 0.136 90.745,  0.018, 14.453, -39.2, 29.2s
  Refinement failed; continuing search without refined metrics.
ID 1521-148: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.621, -5.779, 0.022, 0.114 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1522-149: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.390, -5.406, 0.022, 0.191 [refine-failed]
ID 1523-153: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.439, -5.529, 0.004, 0.224 90.403,  0.026, 14.345, -39.0, 24.0s
  Refinement failed; continuing search without refined metrics.
ID 1524-154: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.496, -6.660, 0.021, 0.100 [refine-failed]
ID 1525-155: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.593, -5.114, 0.001, 0.107 87.183,  0.094, 13.341, -37.4, 45.0s
  Refinement failed; continuing search without refined metrics.
ID 1526-158: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.594, -6.693, 0.020, 0.104 [refine-failed]
ID 1527-161: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.453, -6.043, 0.004, 0.185 88.956,  0.057, 13.889, -38.3, 11.5s
  Refinement failed; continuing search without refined metrics.
ID 1528-164: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.531, -5.036, 0.004, 0.196 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1529-165: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.594, -5.739, 0.014, 0.302 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1530-168: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.581, -4.995, 0.002, 0.139 [refine-failed]
ID 1531-171: * 16  18   26 Pmc21          0.93 2b 2a 4c 2b 2b 2a 2a ,  vol=349.4 Å³ 0.427, -5.392, 0.019, 0.093 90.280,  0.028, 14.306, -38.9, 37.7s
Reached max relaxation (1500); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 10.8s
  2) Structure inference: 21h 51m 59.0s
  Total: 22h 7m 09.7s
No acceptance; return best result in spg=52
Best inferred-SG score observed: -23.5998