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MnS10Ti5_164
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMnS10Ti5
Crystal Systemtrigonal
Input SG164
Solved SG164
R20.9984
Chi20.0265
Rwp/Wr3.9482
Statusaccepted
Valid Structures60
Candidates34
Total Time22m 55.7s
Search Details
Phase 1 SGs73
Phase 2 Pairs21
Refined Structures17
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1 1 164 306.2 0.0003 203 7 0.042 3.435 29.968 2 3 38 612.8 0.0006 339 8 0.112 29.981 5.952 3.435 3 1 25 385.9 0.0015 117 20 0.114 29.981 4.327 2.975 4 3 38 612.8 0.0006 371 8 0.117 29.981 3.435 5.952 5 1 25 385.9 0.0015 129 20 0.120 29.981 2.975 4.327 6 1 25 264.1 0.0096 111 12 0.151 2.975 29.981 2.961 7 1 25 385.9 0.0015 279 20 0.176 4.327 2.975 29.981 8 3 38 728.3 0.0009 361 16 0.200 29.981 7.496 3.241 9 3 38 728.3 0.0009 425 16 0.217 29.981 3.241 7.496 10 2 123 263.1 0.0707 62 9 0.219 2.961 29.999 11 1 25 451.7 0.0055 120 24 0.227 29.981 5.065 2.975 12 1 25 264.1 0.0096 273 12 0.236 2.975 2.961 29.981 13 1 25 451.7 0.0055 138 24 0.243 29.981 2.975 5.065 14 1 115 263.1 0.0707 93 9 0.268 2.961 29.999 15 1 25 451.7 0.0055 282 24 0.348 5.065 2.975 29.981 16 1 25 334.3 0.0347 114 21 0.374 29.981 3.748 2.975 17 1 25 334.3 0.0347 120 21 0.384 2.975 29.981 3.748 18 1 25 334.3 0.0347 276 21 0.582 2.975 3.748 29.981 19 1 90 530.8 0.0426 169 19 0.593 4.208 29.968 20 3 5 562.5 0.0608 1050 7 1.110 7.652 29.980 3.067 53.080 21 3 5 562.5 0.0609 1032 8 1.169 6.308 29.980 3.067 75.880 [Pair 1/21] vol=306.2 ų, spg=164, dims= 3.435 29.968: 1 WP choices. WP #1: spg=164, count=1, dof=7, n_wps=9, wyckoff=[['1b'], ['2d', '2d', '2d', '2d', '2d'], ['2c', '2c', '1a']] ID 1-12: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.878, -6.280, 0.012, 0.431 55.329, 0.682, 5.208, -22.2, 10.3s [best-energy-ok] ID 2-13: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.494, -5.879, 0.015, 0.098 ID 3-26: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.527, -6.468, 0.002, 0.097 ID 4-28: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.695, -6.472, 0.011, 0.090 ID 5-33: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.559, -6.176, 0.014, 0.086 ID 6-37: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.420, -5.377, 0.015, 0.072 ID 7-38: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.642, -6.123, 0.010, 0.098 ID 8-43: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.440, -6.096, 0.025, 0.093 ID 9-50: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.816, -6.748, 0.005, 0.099 62.129, 0.599, 6.567, -25.3, 1.6s ID 10-55: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.636, -6.287, 0.013, 0.084 ID 11-59: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.465, -5.533, 0.047, 0.300 ID 12-60: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.532, -5.953, 0.000, 0.096 ID 13-66: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.893, -6.720, 0.013, 0.089 8.830, 0.992, 0.133, -2.1, 5.0s [best-energy-ok] ID 14-67: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.721, -6.470, 0.012, 0.092 78.577, 0.359, 10.505, -33.0, 5.6s ID 15-70: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.795, -6.121, 0.013, 0.080 70.053, 0.490, 8.349, -29.0, 1.6s ID 16-71: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.643, -6.138, 0.005, 0.090 ID 17-73: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.575, -6.161, 0.020, 0.086 ID 18-74: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.691, -6.599, 0.013, 0.073 ID 19-78: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.537, -6.027, 0.009, 0.065 ID 20-80: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.617, -6.094, 0.014, 0.081 ID 21-81: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.640, -6.145, 0.005, 0.058 ID 22-86: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.869, -6.797, 0.000, 0.081 55.873, 0.676, 5.311, -22.4, 2.5s ID 23-87: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.563, -6.087, 0.024, 0.087 ID 24-88: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.572, -5.796, 0.022, 0.251 ID 25-96: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.972, -6.830, 0.003, 0.073 3.948, 0.998, 0.027, -0.1, 5.6s [best-energy-ok] ID 26-97: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.838, -6.776, 0.001, 0.085 66.972, 0.534, 7.631, -27.5, 1.8s ID 27-104: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.844, -6.746, 0.006, 0.074 55.750, 0.677, 5.288, -22.3, 2.2s ID 28-106: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.875, -6.796, 0.003, 0.321 54.575, 0.691, 5.067, -21.8, 2.3s ID 29-108: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.613, -6.109, 0.008, 0.068 ID 30-111: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.544, -6.262, 0.006, 0.343 ID 31-113: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.455, -6.377, 0.085, 0.158 ID 32-117: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.656, -6.130, 0.015, 0.071 ID 33-118: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.395, -5.325, 0.066, 0.077 ID 34-120: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.913, -6.746, 0.009, 0.040 8.698, 0.992, 0.129, -2.0, 5.0s ID 35-125: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.578, -6.150, 0.021, 0.060 ID 36-127: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.877, -6.430, 0.085, 0.072 9.237, 0.991, 0.145, -2.2, 53.7s ID 37-130: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.933, -6.800, 0.002, 0.085 8.710, 0.992, 0.129, -2.0, 5.9s ID 38-135: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.938, -6.778, 0.000, 0.088 8.809, 0.992, 0.132, -2.1, 6.7s ID 39-137: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.558, -6.081, 0.009, 0.080 ID 40-141: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.603, -6.076, 0.013, 0.065 ID 41-143: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.763, -6.286, 0.015, 0.070 ID 42-147: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.703, -6.486, 0.001, 0.086 77.197, 0.381, 10.139, -32.3, 16.3s ID 43-154: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.645, -6.741, 0.013, 0.077 ID 44-156: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.505, -5.724, 0.087, 0.091 ID 45-161: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.830, -6.554, 0.011, 0.097 56.744, 0.666, 5.478, -22.8, 3.1s ID 46-163: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.457, -5.982, 0.007, 0.086 ID 47-168: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.695, -6.787, 0.001, 0.096 ID 48-171: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.603, -6.587, 0.021, 0.091 ID 49-175: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.616, -6.152, 0.007, 0.076 ID 50-176: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.669, -6.553, 0.020, 0.077 ID 51-181: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.715, -6.113, 0.010, 0.094 ID 52-182: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.861, -6.812, 0.009, 0.098 53.412, 0.704, 4.854, -21.3, 2.2s ID 53-184: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.564, -6.102, 0.007, 0.094 ID 54-187: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.569, -6.771, 0.006, 0.092 ID 55-188: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.673, -6.165, 0.019, 0.047 ID 56-189: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.591, -6.444, 0.015, 0.052 ID 57-190: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.623, -6.183, 0.011, 0.081 ID 58-193: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.395, -5.316, 0.035, 0.079 ID 59-201: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.650, -6.439, 0.012, 0.060 ID 60-202: * 16 9 164 P-3m1 3.33 1b 2d 2d 2d 2d 2d 2c 2c 1a , vol=306.2 ų 0.653, -6.087, 0.015, 0.033 Metrics: Wr=3.9482, R2=0.9984, Chi2=0.0265, score=-0.0870, accepted=True, E=-6.8301, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.9482, R2=0.9984, Chi2=0.0265 Best structure saved to 0510/cifs/Match_MnS10Ti5_164.cif Accepted solution: spg=164, Wr=3.9482, R2=0.9984, Chi2=0.0265, score=-0.0870, E=-6.8301, dE=0.0000, Good fit found early: spg=164, R2=0.9984, Chi2=0.0265, dE_global=0.0000. Stopping search after pair 1/21 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 01.6s 2) Structure inference: 14m 54.1s Total: 22m 55.7s Best solution: spg=164, Wr=3.9482, R2=0.9984, Chi2=0.0265, score=-0.0870, E=-6.8301, dE=0.0000, Return best result in spg=164. Best inferred-SG score observed: -0.0870