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CuGe6Yb2_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCuGe6Yb2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9964
Chi20.0772
Rwp/Wr5.8251
Statusaccepted
Valid Structures181
Candidates21
Total Time2h 30m 49.0s
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Search Details

Phase 1 SGs3
Phase 2 Pairs3
Refined Structures78
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview

ID 101-96: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.623, -4.090, 0.009, 0.092
ID 102-100: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.786, -4.045, 0.046, 0.091 83.698,  0.264, 15.932, -36.3, 5.3s
ID 103-103: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.675, -3.981, 0.028, 0.068
ID 104-106: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.956, -4.105, 0.011, 0.061  7.657,  0.994,  0.133, -1.6, 11.3s
ID 105-113: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.971, -4.161, 0.010, 0.076 12.064,  0.985,  0.331, -3.4, 15.3s
ID 106-118: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.973, -4.146, 0.007, 0.074 10.174,  0.989,  0.235, -2.6, 25.6s
ID 107-121: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.994, -4.242, 0.000, 0.067  6.394,  0.996,  0.093, -1.1, 10.4s
ID 108-127: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.954, -4.138, 0.015, 0.080  9.056,  0.991,  0.187, -2.2, 20.8s
ID 109-140: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.972, -4.154, 0.010, 0.090 12.337,  0.984,  0.346, -3.5, 19.0s
ID 110-141: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.954, -4.151, 0.016, 0.024  5.851,  0.996,  0.078, -0.9, 16.4s
ID 111-142: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.995, -4.251, 0.001, 0.075  5.826,  0.996,  0.077, -0.9, 9.7s
ID 112-144: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.994, -4.242, 0.000, 0.142  6.394,  0.996,  0.093, -1.1, 10.2s
ID 113-148: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.984, -4.203, 0.004, 0.069  5.827,  0.996,  0.077, -0.9, 12.7s
ID 114-151: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.995, -4.242, 0.000, 0.069  6.379,  0.996,  0.093, -1.1, 11.0s
ID 115-158: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.639, -4.065, 0.019, 0.077
  Refinement failed; continuing search without refined metrics.
ID 116-161: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.968, -4.136, 0.016, 0.098 [refine-failed]
ID 117-162: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.969, -4.125, 0.016, 0.065 13.029,  0.982,  0.386, -3.8, 28.0s
ID 118-163: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.794, -4.106, 0.015, 0.069 74.988,  0.409, 12.789, -31.9, 7.6s
ID 119-164: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.554, -4.059, 0.014, 0.060
ID 120-171: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.955, -4.102, 0.014, 0.089  6.642,  0.995,  0.100, -1.2, 11.2s
  Refinement failed; continuing search without refined metrics.
ID 121-176: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.703, -3.986, 0.032, 0.080 [refine-failed]
ID 122-178: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.897, -4.034, 0.028, 0.078 53.846,  0.695,  6.594, -21.8, 13.9s
ID 123-185: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.995, -4.251, 0.001, 0.077  5.825,  0.996,  0.077, -0.9, 9.9s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 124-208: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.702, -3.961, 0.036, 0.067 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 125-209: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.728, -3.836, 0.052, 0.089 [refine-failed]
ID 126-214: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.990, -4.148, 0.014, 0.075  6.620,  0.995,  0.100, -1.2, 20.2s
ID 127-215: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.957, -4.161, 0.005, 0.240 17.787,  0.967,  0.720, -5.8, 58.9s
ID 128-216: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.972, -4.114, 0.012, 0.098 10.610,  0.988,  0.256, -2.8, 17.9s
ID 129-219: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.995, -4.251, 0.001, 0.082  5.826,  0.996,  0.077, -0.9, 10.4s
ID 130-222: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.976, -4.161, 0.011, 0.070 12.883,  0.983,  0.377, -3.8, 31.2s
ID 131-225: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.559, -4.045, 0.022, 0.067
ID 132-227: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.491, -3.718, 0.061, 0.081
ID 133-228: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.568, -4.063, 0.015, 0.086
ID 134-235: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.973, -4.164, 0.009, 0.062 11.926,  0.985,  0.323, -3.4, 15.2s
ID 135-238: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.978, -4.123, 0.015, 0.067 22.414,  0.947,  1.143, -7.8, 36.6s
ID 136-242: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.970, -4.143, 0.012, 0.086  9.939,  0.990,  0.225, -2.5, 22.8s
ID 137-251: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.540, -4.067, 0.017, 0.073
ID 138-256: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.973, -4.116, 0.017, 0.079  6.674,  0.995,  0.101, -1.2, 11.2s
ID 139-257: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.972, -4.162, 0.010, 0.065 12.036,  0.985,  0.329, -3.4, 13.3s
ID 140-261: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.837, -4.055, 0.009, 0.081 63.386,  0.578,  9.138, -26.3, 45.6s
ID 141-262: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.977, -4.162, 0.006, 0.085 11.083,  0.987,  0.279, -3.0, 14.6s
ID 142-264: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.993, -4.154, 0.016, 0.067  6.622,  0.995,  0.100, -1.2, 12.1s
ID 143-268: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.995, -4.243, 0.000, 0.045  6.394,  0.996,  0.093, -1.1, 10.5s
ID 144-271: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.994, -4.242, 0.000, 0.089  6.394,  0.996,  0.093, -1.1, 11.0s
ID 145-275: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.953, -4.151, 0.016, 0.039  5.824,  0.996,  0.077, -0.9, 13.8s
ID 146-279: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.603, -4.069, 0.042, 0.094
ID 147-281: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.619, -4.057, 0.029, 0.091
ID 148-285: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.989, -4.207, 0.002, 0.061  5.826,  0.996,  0.077, -0.9, 11.9s
ID 149-288: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.970, -4.152, 0.012, 0.054 15.333,  0.975,  0.535, -4.8, 21.0s
ID 150-291: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.840, -4.077, 0.019, 0.074 71.250,  0.466, 11.546, -30.1, 5.9s
ID 151-294: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.671, -3.951, 0.028, 0.091
ID 152-298: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.612, -4.018, 0.024, 0.082
ID 153-300: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.995, -4.251, 0.000, 0.086  5.826,  0.996,  0.077, -0.9, 10.4s
ID 154-304: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.976, -4.158, 0.009, 0.072  7.005,  0.995,  0.112, -1.3, 30.0s
ID 155-305: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.995, -4.251, 0.001, 0.067  5.826,  0.996,  0.077, -0.9, 11.1s
ID 156-312: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.966, -4.101, 0.012, 0.083  6.171,  0.996,  0.087, -1.0, 9.8s
ID 157-326: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.984, -4.145, 0.011, 0.074  6.620,  0.995,  0.100, -1.2, 11.5s
ID 158-327: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.538, -3.910, 0.044, 0.089
ID 159-328: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.820, -4.083, 0.015, 0.072 77.901,  0.362, 13.802, -33.4, 26.8s
ID 160-329: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.993, -4.164, 0.012, 0.075  6.086,  0.996,  0.084, -1.0, 10.8s
ID 161-337: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.993, -4.176, 0.013, 0.086  6.078,  0.996,  0.084, -1.0, 9.9s
ID 162-338: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.995, -4.252, 0.000, 0.053  5.826,  0.996,  0.077, -0.9, 9.0s
ID 163-343: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.613, -4.031, 0.019, 0.092
ID 164-350: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.943, -4.061, 0.014, 0.089  9.540,  0.990,  0.207, -2.4, 17.2s
ID 165-365: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.993, -4.176, 0.012, 0.081  6.079,  0.996,  0.084, -1.0, 10.6s
ID 166-370: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.848, -4.105, 0.021, 0.099 69.916,  0.486, 11.117, -29.5, 15.9s
ID 167-371: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.975, -4.165, 0.008, 0.080 12.887,  0.983,  0.378, -3.8, 25.6s
ID 168-378: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.968, -4.145, 0.010, 0.063 19.028,  0.962,  0.823, -6.3, 19.2s
ID 169-379: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.991, -4.152, 0.015, 0.070  6.677,  0.995,  0.101, -1.2, 12.4s
ID 170-385: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.572, -4.054, 0.020, 0.098
ID 171-392: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.994, -4.242, 0.000, 0.082  6.394,  0.996,  0.093, -1.1, 12.8s
ID 172-400: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.964, -4.145, 0.006, 0.087 20.346,  0.956,  0.941, -6.9, 37.5s
ID 173-403: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.994, -4.243, 0.000, 0.031  6.393,  0.996,  0.093, -1.1, 9.8s
ID 174-406: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.988, -4.206, 0.002, 0.092  5.826,  0.996,  0.077, -0.9, 12.5s
ID 175-407: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.797, -4.071, 0.017, 0.080 85.281,  0.236, 16.541, -37.1, 7.1s
ID 176-408: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.973, -4.156, 0.006, 0.083  6.649,  0.995,  0.101, -1.2, 32.3s
ID 177-409: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.968, -4.142, 0.010, 0.090 50.717,  0.730,  5.850, -20.4, 9.0s
ID 178-410: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.596, -3.991, 0.042, 0.084
ID 179-413: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.972, -4.146, 0.008, 0.059 12.955,  0.982,  0.382, -3.8, 34.6s
ID 180-417: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.743, -4.091, 0.013, 0.071 82.566,  0.284, 15.504, -35.7, 6.1s
ID 181-425: * 36  20   12 C2/m           7.77 4i 8j 4i 4i 4i 4i 8j ,  vol=722.5 Å³ 0.488, -4.015, 0.025, 0.090
Metrics: Wr=5.8251, R2=0.9964, Chi2=0.0772, score=-0.8508, accepted=True, E=-4.2510, dE=0.0007
Early stop: excellent solution found.

Final refinement results: Wr=5.8251, R2=0.9964, Chi2=0.0772
Best structure saved to 0518/cifs/Match_CuGe6Yb2_12.cif
Accepted solution: spg=12, Wr=5.8251, R2=0.9964, Chi2=0.0772, score=-0.8508, E=-4.2510, dE=0.0007, 
Good fit found early: spg=12, R2=0.9964, Chi2=0.0772, dE_global=0.0007. Stopping search after pair 1/3 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 48.1s
  2) Structure inference: 2h 17m 00.9s
  Total: 2h 30m 49.0s
Best solution: spg=12, Wr=5.8251, R2=0.9964, Chi2=0.0772, score=-0.8508, E=-4.2510, dE=0.0007, 
Return best result in spg=12.
Best inferred-SG score observed: -0.8508