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Mo2S3Te_156
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMo2S3Te
Crystal Systemtrigonal
Input SG156
Solved SG156
R20.9981
Chi20.0262
Rwp/Wr4.2982
Statusaccepted
Valid Structures261
Candidates4970
Total Time2h 47m 30.6s
Search Details
Phase 1 SGs150
Phase 2 Pairs1964
Refined Structures27
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
WP #2: spg=59, count=8, dof=6, n_wps=4, wyckoff=[['4e'], ['4e', '2b'], ['2a']] ID 193-2: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.648, -6.154, 0.026, 0.049 ID 194-6: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.571, -5.942, 0.107, 0.095 ID 195-8: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.575, -6.343, 0.000, 0.071 ID 196-13: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.664, -6.519, 0.015, 0.059 ID 197-16: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.546, -5.729, 0.077, 0.099 ID 198-17: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.677, -6.517, 0.017, 0.090 ID 199-18: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.712, -6.281, 0.042, 0.394 72.601, 0.457, 7.465, -29.8, 6.2s ID 200-21: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.513, -5.726, 0.031, 0.095 ID 201-22: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.703, -5.546, 0.022, 0.093 ID 202-26: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.553, -5.250, 0.023, 0.031 ID 203-32: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.572, -6.044, 0.018, 0.087 ID 204-33: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.724, -6.098, 0.048, 0.080 ID 205-37: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.689, -5.665, 0.028, 0.092 ID 206-38: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.517, -6.220, 0.003, 0.095 ID 207-41: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.622, -5.581, 0.007, 0.095 ID 208-42: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.537, -5.224, 0.116, 0.060 ID 209-48: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.582, -5.979, 0.065, 0.087 ID 210-51: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.729, -5.996, 0.010, 0.089 ID 211-53: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.731, -6.305, 0.043, 0.079 72.705, 0.456, 7.486, -29.9, 5.2s ID 212-58: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.539, -5.684, 0.003, 0.384 ID 213-61: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.731, -5.997, 0.009, 0.053 ID 214-62: * 12 9 59 Pmmn 5.42 4e 4e 2b 2a , vol=254.8 ų 0.490, -5.449, 0.029, 0.081 [Pair 28/1964] vol=254.7 ų, spg=183, dims= 3.278 27.366: 1 WP choices. WP #1: spg=183, count=1, dof=3, n_wps=3, wyckoff=[['2b'], ['3c'], ['1a']] [Pair 29/1964] vol=254.7 ų, spg=185, dims= 3.278 27.366: 1 WP choices. WP #1: spg=185, count=1, dof=4, n_wps=3, wyckoff=[['4b'], ['6c'], ['2a']] [Pair 30/1964] vol=254.7 ų, spg=150, dims= 3.278 27.366: 1 WP choices. WP #1: spg=150, count=2, dof=5, n_wps=5, wyckoff=[['2d', '1b', '1a'], ['6g'], ['2d']] [Pair 31/1964] vol=254.7 ų, spg=147, dims= 3.278 27.366: 1 WP choices. WP #1: spg=147, count=2, dof=5, n_wps=5, wyckoff=[['2d', '1b', '1a'], ['6g'], ['2d']] [Pair 32/1964] vol=127.4 ų, spg=156, dims= 3.278 13.683: 5 WP choices. WP #1: spg=156, count=1, dof=6, n_wps=6, wyckoff=[['1c', '1b'], ['1c', '1c', '1b'], ['1b']] ID 215-2: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.714, -5.872, 0.010, 0.085 ID 216-3: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.608, -6.415, 0.003, 0.166 ID 217-4: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.951, -6.314, 0.029, 0.086 4.886, 0.998, 0.034, -0.5, 3.1s ID 218-10: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.944, -6.319, 0.029, 0.094 5.054, 0.997, 0.036, -0.5, 3.1s ID 219-11: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.705, -5.981, 0.007, 0.086 ID 220-12: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.879, -6.227, 0.000, 0.071 25.810, 0.931, 0.943, -9.1, 3.9s ID 221-13: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.953, -6.856, 0.005, 0.260 7.789, 0.994, 0.086, -1.6, 4.1s [best-energy-ok] ID 222-15: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.771, -6.241, 0.025, 0.092 ID 223-16: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.889, -6.213, 0.024, 0.009 15.492, 0.975, 0.340, -4.8, 3.0s ID 224-18: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.648, -6.296, 0.025, 0.298 ID 225-19: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.879, -6.227, 0.002, 0.034 18.853, 0.963, 0.503, -6.2, 4.6s ID 226-20: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.845, -6.846, 0.011, 0.485 53.073, 0.710, 3.989, -21.0, 1.5s ID 227-21: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.592, -5.819, 0.025, 0.088 ID 228-22: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.621, -5.786, 0.023, 0.118 ID 229-23: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.711, -5.873, 0.012, 0.083 ID 230-24: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.897, -5.680, 0.007, 0.097 13.061, 0.982, 0.242, -3.8, 4.3s ID 231-27: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.646, -6.390, 0.009, 0.062 ID 232-28: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.555, -5.714, 0.008, 0.089 ID 233-32: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.881, -6.340, 0.013, 0.094 25.279, 0.934, 0.905, -8.9, 5.2s ID 234-35: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.693, -5.869, 0.002, 0.095 ID 235-36: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.533, -5.778, 0.026, 0.096 ID 236-37: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.504, -4.976, 0.064, 0.069 ID 237-38: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.614, -6.350, 0.030, 0.085 ID 238-40: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.616, -5.573, 0.012, 0.098 ID 239-41: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.665, -6.668, 0.041, 0.052 ID 240-44: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.613, -6.415, 0.000, 0.094 ID 241-46: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.932, -6.091, 0.013, 0.233 15.160, 0.976, 0.326, -4.7, 3.5s ID 242-48: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.712, -5.873, 0.010, 0.076 ID 243-49: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.634, -6.081, 0.028, 0.093 ID 244-50: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.577, -5.909, 0.001, 0.059 ID 245-51: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.960, -6.315, 0.026, 0.069 4.986, 0.997, 0.035, -0.5, 3.2s ID 246-52: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.749, -6.213, 0.034, 0.090 ID 247-56: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.540, -5.540, 0.001, 0.098 ID 248-58: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.603, -5.574, 0.012, 0.093 ID 249-59: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.539, -5.540, 0.002, 0.085 ID 250-60: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.579, -5.909, 0.003, 0.055 ID 251-61: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.970, -6.864, 0.002, 0.098 4.298, 0.998, 0.026, -0.2, 4.4s [best-energy-ok] ID 252-63: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.881, -6.212, 0.024, 0.070 17.265, 0.969, 0.422, -5.5, 3.0s ID 253-66: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.711, -5.873, 0.012, 0.070 ID 254-67: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.647, -6.390, 0.008, 0.095 ID 255-68: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.766, -6.240, 0.027, 0.097 ID 256-69: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.617, -5.786, 0.026, 0.075 ID 257-71: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.580, -5.857, 0.021, 0.050 ID 258-74: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.596, -5.574, 0.005, 0.062 ID 259-76: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.635, -5.643, 0.002, 0.140 ID 260-77: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.905, -5.899, 0.009, 0.060 18.357, 0.965, 0.477, -6.0, 3.5s ID 261-78: * 6 8 156 P3m1 5.42 1c 1b 1c 1c 1b 1b , vol=127.4 ų 0.670, -6.667, 0.038, 0.095 Metrics: Wr=4.2982, R2=0.9981, Chi2=0.0262, score=-0.2274, accepted=True, E=-6.8640, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.2982, R2=0.9981, Chi2=0.0262 Best structure saved to 0510/cifs/Match_Mo2S3Te_156.cif Accepted solution: spg=156, Wr=4.2982, R2=0.9981, Chi2=0.0262, score=-0.2274, E=-6.8640, dE=0.0000, Good fit found early: spg=156, R2=0.9981, Chi2=0.0262, dE_global=0.0000. Stopping search after pair 32/1964 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 40.8s 2) Structure inference: 2h 34m 49.8s Total: 2h 47m 30.6s Best solution: spg=156, Wr=4.2982, R2=0.9981, Chi2=0.0262, score=-0.2274, E=-6.8640, dE=0.0000, Return best result in spg=156. Best inferred-SG score observed: -0.2274