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Mo2S3Se_156
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMo2S3Se
Crystal Systemtrigonal
Input SG156
Solved SG156
R20.9983
Chi20.0155
Rwp/Wr4.0377
Statusaccepted
Valid Structures129
Candidates5830
Total Time42m 18.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs2036
Refined Structures38
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 18/2036] vol=233.2 ų, spg=47, dims= 14.145 4.807 3.430: 1 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2r', '1g', '1a'], ['2t', '2s', '1f', '1d'], ['2q']] [Pair 19/2036] vol=382.4 ų, spg=191, dims= 5.582 14.170: 4 WP choices. WP #1: spg=191, count=1, dof=2, n_wps=5, wyckoff=[['6m'], ['6j', '3g'], ['2c', '1a']] WP #2: spg=191, count=10, dof=2, n_wps=5, wyckoff=[['6l'], ['6k', '3f'], ['2d', '1a']] WP #3: spg=191, count=13, dof=2, n_wps=5, wyckoff=[['6k'], ['6l', '3f'], ['2d', '1a']] WP #4: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['3g', '1b'], ['6l'], ['2c']] [Pair 20/2036] vol=382.4 ų, spg=185, dims= 5.582 14.170: 1 WP choices. WP #1: spg=185, count=1, dof=4, n_wps=3, wyckoff=[['4b'], ['6c'], ['2a']] ID 59-2: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.822, -5.892, 0.011, 0.079 51.991, 0.724, 2.565, -20.2, 2.0s ID 60-3: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.729, -5.637, 0.013, 0.043 ID 61-4: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.671, -5.171, 0.027, 0.225 ID 62-5: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.727, -5.637, 0.012, 0.053 ID 63-6: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.822, -5.892, 0.009, 0.095 52.175, 0.722, 2.583, -20.3, 1.9s ID 64-8: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.822, -5.892, 0.010, 0.098 52.172, 0.722, 2.583, -20.3, 1.9s ID 65-9: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.822, -5.892, 0.009, 0.064 52.105, 0.722, 2.576, -20.3, 1.9s ID 66-12: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.822, -5.892, 0.009, 0.095 52.175, 0.722, 2.583, -20.3, 2.0s ID 67-13: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.822, -5.892, 0.010, 0.079 52.120, 0.722, 2.577, -20.3, 2.0s ID 68-14: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.821, -5.892, 0.008, 0.078 51.913, 0.724, 2.557, -20.2, 1.8s ID 69-15: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.821, -5.892, 0.010, 0.067 52.146, 0.722, 2.580, -20.3, 1.7s ID 70-17: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.692, -5.170, 0.033, 0.041 ID 71-18: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.722, -5.637, 0.012, 0.126 ID 72-20: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.821, -5.892, 0.010, 0.067 51.931, 0.724, 2.559, -20.2, 2.0s ID 73-21: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.821, -5.892, 0.010, 0.067 52.146, 0.722, 2.580, -20.3, 2.0s ID 74-24: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.727, -5.637, 0.011, 0.071 ID 75-26: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.692, -5.170, 0.033, 0.041 ID 76-29: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.853, -5.468, 0.015, 0.194 53.772, 0.704, 2.743, -21.0, 1.9s ID 77-30: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.725, -5.636, 0.013, 0.093 ID 78-31: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.727, -5.637, 0.011, 0.075 ID 79-32: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.853, -5.468, 0.015, 0.194 53.772, 0.704, 2.743, -21.0, 2.0s ID 80-33: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.821, -5.892, 0.010, 0.070 51.927, 0.724, 2.558, -20.2, 1.8s ID 81-35: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.730, -5.637, 0.013, 0.082 ID 82-38: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.821, -5.892, 0.011, 0.098 52.217, 0.721, 2.587, -20.3, 1.9s ID 83-39: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.727, -5.637, 0.011, 0.071 ID 84-40: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.821, -5.892, 0.011, 0.098 52.217, 0.721, 2.587, -20.3, 1.7s ID 85-41: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.671, -5.171, 0.027, 0.225 ID 86-42: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.822, -5.892, 0.010, 0.098 52.172, 0.722, 2.583, -20.3, 1.8s ID 87-44: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.692, -5.170, 0.033, 0.041 ID 88-45: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.822, -5.892, 0.010, 0.098 51.987, 0.724, 2.564, -20.2, 1.8s ID 89-47: * 12 6 185 P63cm 3.19 4b 6c 2a , vol=382.4 ų 0.821, -2.576, 0.281, 0.094 52.086, 0.723, 2.574, -20.3, 1.7s [Pair 21/2036] vol=127.5 ų, spg=156, dims= 3.223 14.170: 5 WP choices. WP #1: spg=156, count=1, dof=6, n_wps=6, wyckoff=[['1c', '1b'], ['1c', '1c', '1b'], ['1b']] ID 90-2: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.704, -6.081, 0.010, 0.027 ID 91-7: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.595, -6.229, 0.023, 0.097 ID 92-10: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.643, -6.307, 0.034, 0.192 ID 93-11: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.571, -5.869, 0.011, 0.085 ID 94-15: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.770, -6.524, 0.036, 0.224 57.050, 0.667, 3.088, -22.4, 3.1s ID 95-16: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.841, -6.453, 0.009, 0.087 51.294, 0.731, 2.496, -19.9, 3.4s ID 96-20: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.973, -6.250, 0.001, 0.100 6.185, 0.996, 0.036, -1.0, 3.9s ID 97-21: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.442, -5.836, 0.021, 0.036 ID 98-22: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.783, -6.233, 0.017, 0.162 31.255, 0.900, 0.927, -11.3, 7.2s ID 99-23: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.698, -6.078, 0.009, 0.148 ID 100-24: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.819, -5.769, 0.020, 0.094 50.865, 0.735, 2.455, -19.7, 3.6s ID 101-27: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.805, -6.515, 0.011, 0.436 55.044, 0.690, 2.875, -21.6, 9.1s ID 102-33: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.773, -6.343, 0.019, 0.100 51.355, 0.730, 2.502, -19.9, 3.1s ID 103-37: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.446, -5.836, 0.024, 0.074 ID 104-38: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.493, -6.335, 0.045, 0.071 ID 105-40: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.525, -5.561, 0.025, 0.364 ID 106-41: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.601, -6.665, 0.051, 0.395 ID 107-43: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.707, -5.922, 0.004, 0.018 ID 108-46: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.613, -5.751, 0.027, 0.234 ID 109-48: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.696, -6.078, 0.009, 0.175 ID 110-49: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.698, -6.381, 0.031, 0.058 ID 111-50: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.519, -6.138, 0.007, 0.089 ID 112-51: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.884, -6.333, 0.018, 0.073 30.983, 0.902, 0.911, -11.2, 5.8s ID 113-52: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.748, -6.536, 0.003, 0.064 55.220, 0.688, 2.893, -21.6, 3.5s ID 114-56: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.461, -5.832, 0.028, 0.192 ID 115-59: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.634, -5.324, 0.051, 0.073 ID 116-61: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.972, -7.069, 0.001, 0.087 4.038, 0.998, 0.015, -0.1, 2.9s [best-energy-ok] ID 117-63: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.805, -6.041, 0.015, 0.092 53.601, 0.706, 2.726, -20.9, 2.8s ID 118-64: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.542, -6.375, 0.031, 0.071 ID 119-66: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.700, -6.080, 0.010, 0.089 ID 120-68: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.848, -6.423, 0.001, 0.087 44.948, 0.793, 1.917, -17.2, 6.4s ID 121-69: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.419, -5.923, 0.018, 0.056 ID 122-71: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.612, -5.996, 0.029, 0.095 ID 123-73: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.706, -6.162, 0.031, 0.448 ID 124-74: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.487, -5.644, 0.002, 0.201 ID 125-76: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.764, -5.871, 0.008, 0.377 ID 126-77: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.882, -6.108, 0.017, 0.098 27.818, 0.921, 0.734, -9.9, 5.0s ID 127-78: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.552, -6.664, 0.041, 0.082 ID 128-80: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.588, -5.658, 0.032, 0.387 ID 129-82: * 6 8 156 P3m1 4.78 1c 1b 1c 1c 1b 1b , vol=127.5 ų 0.549, -5.780, 0.005, 0.089 Metrics: Wr=4.0377, R2=0.9983, Chi2=0.0155, score=-0.1207, accepted=True, E=-7.0687, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.0377, R2=0.9983, Chi2=0.0155 Best structure saved to 0510/cifs/Match_Mo2S3Se_156.cif Accepted solution: spg=156, Wr=4.0377, R2=0.9983, Chi2=0.0155, score=-0.1207, E=-7.0687, dE=0.0000, Good fit found early: spg=156, R2=0.9983, Chi2=0.0155, dE_global=0.0000. Stopping search after pair 21/2036 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 15.1s 2) Structure inference: 26m 03.5s Total: 42m 18.7s Best solution: spg=156, Wr=4.0377, R2=0.9983, Chi2=0.0155, score=-0.1207, E=-7.0687, dE=0.0000, Return best result in spg=156. Best inferred-SG score observed: -0.1207