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Cl3Na_62

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCl3Na
Crystal Systemorthorhombic
Input SG62
Solved SG18
R20.9877
Chi20.2034
Rwp/Wr10.6556
Statusbest_result
Valid Structures119
Candidates150
Total Time51m 37.1s
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Search Details

Phase 1 SGs38
Phase 2 Pairs88
Refined Structures46
Refine Failures10
Reached maximum structure limit and Stop further generation.
Log Preview

ID 49-36: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.811, -2.330, 0.019, 0.069 80.468,  0.301, 11.597, -34.1, 4.3s
ID 50-38: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.799, -2.427, 0.017, 0.077 69.669,  0.476,  8.693, -28.9, 21.4s
ID 51-39: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.824, -2.427, 0.015, 0.074 65.927,  0.530,  7.785, -27.1, 9.7s
ID 52-41: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.818, -2.421, 0.021, 0.290 65.396,  0.538,  7.660, -26.9, 24.6s
ID 53-42: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.812, -2.424, 0.016, 0.163 67.705,  0.505,  8.210, -28.0, 12.5s
ID 54-46: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.625, -2.352, 0.025, 0.074
ID 55-47: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.590, -2.282, 0.018, 0.090
ID 56-48: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.686, -2.302, 0.008, 0.099
ID 57-49: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.803, -2.266, 0.013, 0.203 78.810,  0.329, 11.124, -33.3, 4.5s
ID 58-52: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.809, -2.427, 0.019, 0.083 68.716,  0.490,  8.457, -28.4, 22.1s
ID 59-55: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.828, -2.297, 0.018, 0.100 57.036,  0.649,  5.827, -23.0, 37.8s
ID 60-61: * 16  11   59 Pmmn           2.10 4e 4e 2b 2a 4f ,  vol=409.1 Å³ 0.478, -2.459, 0.017, 0.158
Metrics: Wr=61.4209, R2=0.5925, Chi2=6.7568, score=-25.0311, accepted=False, E=-2.4253, dE=0.0344

Final refinement results: Wr=61.4209, R2=0.5925, Chi2=6.7568
Best structure saved to 0510/cifs/Match_Cl3Na_59.cif

[Pair 3/88] vol=409.1 Å³, spg=18, dims=   8.421     7.842     6.196: 1 WP choices.
WP #1: spg=18, count=1, dof=11, n_wps=5, wyckoff=[['4c', '4c', '4c'], ['2b', '2a']]
  Refinement failed; continuing search without refined metrics.
ID 61-1: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.946, -2.492, 0.014, 0.085 [refine-failed]
ID 62-2: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.906, -2.485, 0.018, 0.083 54.135,  0.683,  5.249, -21.7, 24.8s [best-energy-ok]
ID 63-3: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.645, -2.479, 0.020, 0.082
ID 64-5: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.698, -2.447, 0.017, 0.059
ID 65-6: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.656, -2.477, 0.019, 0.090
ID 66-7: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.377, -2.338, 0.031, 0.077
ID 67-8: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.720, -2.291, 0.023, 0.091 74.050,  0.408,  9.821, -31.0, 10.6s
ID 68-9: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.702, -2.423, 0.014, 0.092 88.733,  0.149, 14.102, -38.1, 30.9s
ID 69-11: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.939, -2.488, 0.020, 0.100 10.656,  0.988,  0.203, -2.8, 23.4s [best-energy-ok]
ID 70-12: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.656, -2.368, 0.014, 0.100
ID 71-14: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.881, -2.518, 0.012, 0.091 54.262,  0.682,  5.273, -21.7, 12.2s
ID 72-15: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.939, -2.486, 0.006, 0.049 11.123,  0.987,  0.222, -3.0, 18.4s
ID 73-16: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.777, -2.471, 0.027, 0.092 80.792,  0.295, 11.691, -34.2, 9.3s
  Refinement failed; continuing search without refined metrics.
ID 74-17: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.933, -2.494, 0.016, 0.061 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 75-18: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.921, -2.488, 0.018, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 76-19: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.941, -2.494, 0.011, 0.046 [refine-failed]
ID 77-20: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.627, -2.414, 0.012, 0.053
  Refinement failed; continuing search without refined metrics.
ID 78-22: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.940, -2.492, 0.020, 0.087 [refine-failed]
ID 79-23: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.817, -2.444, 0.011, 0.067 86.471,  0.192, 13.392, -37.0, 53.6s
ID 80-24: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.458, -2.395, 0.020, 0.067
  Refinement failed; continuing search without refined metrics.
ID 81-27: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.769, -2.436, 0.025, 0.095 [refine-failed]
ID 82-28: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.750, -2.317, 0.019, 0.069 88.396,  0.156, 13.995, -37.9, 33.1s
ID 83-29: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.634, -2.438, 0.017, 0.072
ID 84-30: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.727, -2.480, 0.013, 0.077 89.660,  0.132, 14.398, -38.5, 14.7s
ID 85-31: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.605, -2.359, 0.023, 0.075
ID 86-32: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.575, -2.403, 0.021, 0.093
ID 87-33: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.835, -2.405, 0.023, 0.060 63.339,  0.567,  7.186, -25.9, 8.5s
ID 88-35: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.755, -2.442, 0.026, 0.099 85.664,  0.207, 13.143, -36.6, 15.7s
ID 89-36: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.874, -2.489, 0.017, 0.069 57.530,  0.642,  5.928, -23.2, 21.3s
ID 90-37: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.717, -2.473, 0.019, 0.096 74.342,  0.403,  9.899, -31.1, 28.2s
ID 91-38: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.526, -2.392, 0.040, 0.095
ID 92-39: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.728, -2.338, 0.031, 0.092 86.633,  0.189, 13.442, -37.1, 55.9s
ID 93-40: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.882, -2.520, 0.011, 0.098 61.353,  0.593,  6.742, -25.0, 9.0s
ID 94-41: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.948, -2.493, 0.013, 0.074 22.683,  0.944,  0.922, -7.8, 31.4s
  Refinement failed; continuing search without refined metrics.
ID 95-43: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.941, -2.493, 0.014, 0.046 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 96-45: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.796, -2.476, 0.016, 0.086 [refine-failed]
ID 97-47: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.614, -2.420, 0.018, 0.072
ID 98-48: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.879, -2.484, 0.022, 0.078 59.888,  0.613,  6.424, -24.3, 37.5s
ID 99-49: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.618, -2.404, 0.027, 0.097
ID 100-50: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.739, -2.474, 0.014, 0.084 85.123,  0.217, 12.978, -36.3, 28.1s
ID 101-51: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.934, -2.485, 0.005, 0.073 10.742,  0.988,  0.207, -2.9, 6.0s
ID 102-52: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.880, -2.487, 0.016, 0.097 58.123,  0.635,  6.051, -23.5, 13.4s
ID 103-53: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.871, -2.481, 0.011, 0.068 65.963,  0.530,  7.793, -27.1, 8.5s
ID 104-54: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.612, -2.419, 0.027, 0.097
ID 105-55: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.732, -2.477, 0.013, 0.062 90.206,  0.121, 14.574, -38.8, 21.3s
ID 106-57: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.731, -2.475, 0.015, 0.080 84.048,  0.237, 12.652, -35.8, 33.7s
ID 107-59: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.737, -2.472, 0.016, 0.096 83.927,  0.239, 12.616, -35.7, 49.1s
ID 108-60: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.732, -2.478, 0.013, 0.097 89.600,  0.133, 14.379, -38.5, 48.5s
ID 109-61: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.674, -2.460, 0.016, 0.062
ID 110-62: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.834, -2.474, 0.033, 0.089 64.591,  0.549,  7.472, -26.5, 10.2s
ID 111-64: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.649, -2.439, 0.017, 0.078
  Refinement failed; continuing search without refined metrics.
ID 112-66: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.941, -2.492, 0.014, 0.093 [refine-failed]
ID 113-68: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.602, -2.459, 0.032, 0.083
ID 114-69: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.565, -2.432, 0.019, 0.065
ID 115-70: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.781, -2.404, 0.015, 0.074 88.388,  0.156, 13.993, -37.9, 33.0s
ID 116-71: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.517, -2.417, 0.017, 0.071
ID 117-72: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.707, -2.458, 0.017, 0.095 90.019,  0.125, 14.514, -38.7, 20.6s
ID 118-74: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.671, -2.434, 0.020, 0.099
ID 119-75: * 16  14   18 P21212         2.10 4c 4c 4c 2b 2a ,  vol=409.1 Å³ 0.700, -2.457, 0.019, 0.065
Metrics: Wr=10.6556, R2=0.9877, Chi2=0.2034, score=-2.8213, accepted=False, E=-2.4881, dE=0.0318

Final refinement results: Wr=10.6556, R2=0.9877, Chi2=0.2034
Best structure saved to 0510/cifs/Match_Cl3Na_18.cif
Excellent r2 fit (not strictly accepted: R2=0.9877, Chi2=0.2034, dE_global=0.0318) for spg=18. Will finish remaining WPs for pair 3, then stop.
Stopping after pair 3/88 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 42.9s
  2) Structure inference: 43m 54.2s
  Total: 51m 37.1s
No acceptance; return best result in spg=18
Best inferred-SG score observed: -2.8213