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Pd5Se2Te8_8

Solved Structure

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Energy-R2 Fit

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FormulaPd5Se2Te8
Crystal Systemmonoclinic
Input SG8
Solved SG164
R20.9923
Chi20.0732
Rwp/Wr8.688
Statusaccepted
Valid Structures199
Candidates111
Total Time2h 19m 13.2s
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Search Details

Phase 1 SGs160
Phase 2 Pairs97
Refined Structures34
Refine Failures1
Reached maximum structure limit and Stop further generation.
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[Pair 12/97] vol=367.4 Å³, spg=164, dims=   4.068    25.629: 2 WP choices.
WP #1: spg=164, count=1, dof=7, n_wps=8, wyckoff=[['2d', '2d', '1b'], ['2d'], ['2d', '2d', '2c', '2c']]
ID 118-2: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.475, -4.089, 0.022, 0.098
ID 119-5: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.535, -3.952, 0.041, 0.097
ID 120-6: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.770, -3.826, 0.040, 0.095 64.040,  0.583,  3.977, -25.5, 8.2s
ID 121-7: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.433, -3.238, 0.147, 0.079
ID 122-9: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.566, -4.080, 0.002, 0.095
ID 123-13: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.388, -3.834, 0.048, 0.072
ID 124-15: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.419, -3.948, 0.028, 0.096
ID 125-16: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.528, -3.519, 0.085, 0.081
ID 126-18: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.579, -3.873, 0.055, 0.094
ID 127-20: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.453, -3.834, 0.053, 0.071
ID 128-21: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.330, -4.093, 0.032, 0.085
ID 129-23: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.683, -4.019, 0.024, 0.094
ID 130-24: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.450, -3.904, 0.038, 0.066
ID 131-25: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.568, -3.951, 0.042, 0.092
ID 132-26: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.934, -4.081, 0.013, 0.086 13.903,  0.980,  0.187, -4.1, 16.1s [best-energy-ok]
ID 133-29: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.425, -3.881, 0.058, 0.094
ID 134-30: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.583, -4.002, 0.054, 0.084
ID 135-31: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.843, -4.126, 0.004, 0.099 55.676,  0.685,  3.006, -21.8, 7.7s
ID 136-35: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.590, -4.098, 0.006, 0.087
ID 137-40: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.568, -3.704, 0.060, 0.090
ID 138-43: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.741, -3.864, 0.046, 0.095 66.781,  0.547,  4.325, -26.8, 6.7s
ID 139-44: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.885, -3.748, 0.048, 0.096 13.650,  0.981,  0.181, -4.0, 30.2s
ID 140-45: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.943, -3.968, 0.019, 0.068  8.143,  0.993,  0.064, -1.8, 14.7s
ID 141-46: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.602, -3.935, 0.036, 0.100
ID 142-48: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.560, -4.053, 0.018, 0.096
ID 143-51: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.379, -3.993, 0.025, 0.055
ID 144-52: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.580, -4.117, 0.015, 0.096
ID 145-53: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.473, -4.053, 0.037, 0.085
ID 146-58: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.585, -3.770, 0.060, 0.098
ID 147-59: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.562, -4.121, 0.025, 0.098
ID 148-65: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.690, -4.067, 0.034, 0.049
ID 149-67: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.543, -3.931, 0.047, 0.089
ID 150-70: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.820, -3.961, 0.012, 0.070 61.159,  0.620,  3.628, -24.3, 5.6s
ID 151-73: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.360, -4.052, 0.040, 0.100
ID 152-74: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.593, -3.878, 0.028, 0.099
ID 153-77: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.540, -4.023, 0.028, 0.068
ID 154-79: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.292, -4.161, 0.007, 0.062
ID 155-80: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.433, -3.962, 0.049, 0.089
ID 156-84: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.420, -4.160, 0.030, 0.043
ID 157-85: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.397, -3.882, 0.057, 0.065
ID 158-88: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.394, -3.828, 0.070, 0.088
ID 159-90: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.429, -3.884, 0.046, 0.099
ID 160-92: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.758, -3.648, 0.064, 0.096
ID 161-96: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.583, -3.845, 0.052, 0.059
ID 162-97: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.532, -4.088, 0.013, 0.057
  Refinement failed; continuing search without refined metrics.
ID 163-98: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.701, -4.104, 0.009, 0.095 [refine-failed]
ID 164-99: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.656, -3.943, 0.029, 0.099
ID 165-102: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.366, -3.902, 0.047, 0.088
ID 166-103: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.951, -4.149, 0.011, 0.096  8.688,  0.992,  0.073, -2.0, 22.9s [best-energy-ok]
ID 167-107: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.759, -3.740, 0.047, 0.089 69.344,  0.512,  4.663, -27.9, 10.6s
ID 168-110: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.346, -3.889, 0.067, 0.081
ID 169-112: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.418, -3.873, 0.054, 0.042
ID 170-114: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.603, -3.684, 0.093, 0.076
ID 171-117: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.680, -3.690, 0.057, 0.076
ID 172-118: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.351, -3.920, 0.056, 0.095
ID 173-120: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.455, -4.003, 0.060, 0.096
ID 174-121: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.401, -3.901, 0.044, 0.089
ID 175-122: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.464, -3.875, 0.103, 0.076
ID 176-126: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.798, -3.975, 0.037, 0.088 61.716,  0.613,  3.694, -24.5, 6.9s
ID 177-129: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.428, -3.894, 0.038, 0.058
ID 178-132: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.486, -4.074, 0.011, 0.063
ID 179-133: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.651, -4.034, 0.027, 0.062
ID 180-135: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.461, -4.043, 0.022, 0.073
ID 181-136: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.775, -3.984, 0.016, 0.061 65.827,  0.560,  4.202, -26.3, 6.2s
ID 182-138: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.349, -3.798, 0.056, 0.084
ID 183-139: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.614, -3.610, 0.081, 0.084
ID 184-142: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.404, -3.953, 0.030, 0.091
ID 185-143: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.373, -3.530, 0.063, 0.094
ID 186-144: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.440, -3.455, 0.145, 0.090
ID 187-146: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.641, -4.028, 0.039, 0.058
ID 188-155: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.562, -3.758, 0.051, 0.086
ID 189-156: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.543, -3.708, 0.060, 0.094
ID 190-157: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.842, -3.856, 0.058, 0.077 54.989,  0.693,  2.933, -21.5, 37.4s
ID 191-158: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.646, -3.895, 0.070, 0.097
ID 192-162: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.352, -4.158, 0.040, 0.084
ID 193-163: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.561, -4.118, 0.007, 0.068
ID 194-164: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.473, -4.114, 0.001, 0.078
ID 195-166: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.377, -3.885, 0.065, 0.097
ID 196-169: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.813, -4.022, 0.021, 0.092 58.543,  0.652,  3.324, -23.1, 6.0s
ID 197-171: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.795, -4.038, 0.029, 0.085 60.997,  0.622,  3.608, -24.2, 5.4s
ID 198-172: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.533, -3.715, 0.090, 0.048
ID 199-174: * 15   9  164 P-3m1          7.73 2d 2d 1b 2d 2d 2d 2c 2c ,  vol=367.4 Å³ 0.447, -3.705, 0.108, 0.095
Metrics: Wr=8.6880, R2=0.9923, Chi2=0.0732, score=-2.0013, accepted=True, E=-4.1488, dE=0.0119
Early stop: excellent solution found.

Final refinement results: Wr=8.6880, R2=0.9923, Chi2=0.0732
Best structure saved to 0518/cifs/Match_Pd5Se2Te8_164.cif
Accepted solution: spg=164, Wr=8.6880, R2=0.9923, Chi2=0.0732, score=-2.0013, E=-4.1488, dE=0.0119, 
Good fit found early: spg=164, R2=0.9923, Chi2=0.0732, dE_global=0.0119. Stopping search after pair 12/97 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 18m 31.8s
  2) Structure inference: 2h 0m 41.4s
  Total: 2h 19m 13.2s
Best solution: spg=164, Wr=8.6880, R2=0.9923, Chi2=0.0732, score=-2.0013, E=-4.1488, dE=0.0119, 
Return best result in spg=164.
Best inferred-SG score observed: -2.0013