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MnSn4Ti_180
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMnSn4Ti
Crystal Systemhexagonal
Input SG180
Solved SG180
R20.9963
Chi20.1098
Rwp/Wr6.0014
Statusaccepted
Valid Structures102
Candidates271
Total Time39m 55.8s
Search Details
Phase 1 SGs132
Phase 2 Pairs144
Refined Structures60
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 33-29: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.705, -5.459, 0.021, 0.075 88.538, 0.190, 23.908, -39.9, 3.3s ID 34-33: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.760, -5.477, 0.031, 0.089 86.103, 0.234, 22.611, -38.6, 10.9s ID 35-34: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.782, -5.478, 0.029, 0.098 79.505, 0.347, 19.278, -35.1, 25.6s ID 36-36: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.762, -5.441, 0.027, 0.089 85.219, 0.249, 22.149, -38.1, 3.8s ID 37-37: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.654, -5.393, 0.032, 0.079 ID 38-38: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.707, -5.460, 0.021, 0.090 88.236, 0.195, 23.745, -39.8, 2.8s ID 39-39: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.780, -5.478, 0.029, 0.093 80.951, 0.323, 19.986, -35.9, 25.6s ID 40-40: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.698, -5.462, 0.017, 0.074 ID 41-42: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.829, -4.963, 0.090, 0.087 62.915, 0.591, 12.072, -26.7, 29.7s ID 42-44: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.786, -5.477, 0.029, 0.088 78.891, 0.357, 18.981, -34.8, 24.0s ID 43-47: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.708, -5.420, 0.027, 0.087 89.958, 0.163, 24.681, -40.7, 11.3s ID 44-48: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.695, -5.427, 0.029, 0.069 ID 45-49: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.723, -5.457, 0.022, 0.062 87.769, 0.204, 23.494, -39.5, 4.0s ID 46-50: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.741, -5.396, 0.050, 0.096 82.891, 0.290, 20.955, -36.9, 3.4s ID 47-51: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.682, -5.382, 0.032, 0.163 ID 48-52: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.762, -5.478, 0.030, 0.074 85.607, 0.242, 22.351, -38.3, 11.9s ID 49-53: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.768, -5.420, 0.027, 0.093 88.965, 0.182, 24.139, -40.1, 2.7s ID 50-55: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.711, -5.456, 0.023, 0.083 87.876, 0.202, 23.551, -39.6, 3.0s ID 51-57: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.782, -5.418, 0.032, 0.085 85.765, 0.240, 22.433, -38.4, 5.4s ID 52-58: * 18 10 154 P3221 7.75 3a 6c 6c 3b , vol=371.1 ų 0.774, -5.480, 0.031, 0.069 82.818, 0.291, 20.918, -36.9, 21.0s Metrics: Wr=62.2476, R2=0.5994, Chi2=11.8174, score=-26.3633, accepted=False, E=-5.4608, dE=0.0192 Final refinement results: Wr=62.2476, R2=0.5994, Chi2=11.8174 Best structure saved to 0510/cifs/Match_MnSn4Ti_154.cif [Pair 10/144] vol=371.1 ų, spg=152, dims= 5.530 14.012: 1 WP choices. WP #1: spg=152, count=3, dof=8, n_wps=4, wyckoff=[['3b'], ['6c', '6c'], ['3a']] ID 53-2: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.763, -5.402, 0.058, 0.097 84.115, 0.269, 21.579, -37.6, 19.2s [best-energy-ok] ID 54-4: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.697, -5.461, 0.019, 0.063 ID 55-5: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.712, -5.458, 0.022, 0.064 88.644, 0.188, 23.965, -40.0, 3.2s ID 56-6: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.773, -5.480, 0.033, 0.059 82.119, 0.303, 20.567, -36.5, 28.7s [best-energy-ok] ID 57-8: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.671, -5.427, 0.028, 0.088 ID 58-11: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.711, -5.420, 0.024, 0.081 86.991, 0.218, 23.079, -39.1, 3.9s ID 59-12: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.757, -5.405, 0.057, 0.081 85.792, 0.239, 22.448, -38.4, 8.7s ID 60-13: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.712, -5.459, 0.021, 0.090 88.399, 0.192, 23.833, -39.8, 3.6s ID 61-14: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.696, -5.403, 0.054, 0.070 ID 62-17: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.650, -5.415, 0.027, 0.098 ID 63-18: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.762, -5.403, 0.057, 0.092 84.400, 0.264, 21.725, -37.7, 20.9s ID 64-19: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.715, -5.460, 0.019, 0.078 87.078, 0.216, 23.126, -39.1, 4.4s ID 65-20: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.771, -5.464, 0.020, 0.071 79.211, 0.351, 19.136, -35.0, 3.7s [best-energy-ok] ID 66-21: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.755, -5.437, 0.028, 0.143 85.359, 0.247, 22.222, -38.2, 4.0s ID 67-22: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.762, -5.477, 0.031, 0.095 85.774, 0.239, 22.438, -38.4, 11.2s ID 68-23: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.770, -5.478, 0.034, 0.090 83.120, 0.286, 21.071, -37.0, 19.7s ID 69-25: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.733, -5.455, 0.024, 0.083 87.172, 0.214, 23.175, -39.2, 2.8s ID 70-27: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.770, -5.421, 0.030, 0.089 87.132, 0.215, 23.154, -39.2, 5.8s ID 71-29: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.728, -5.455, 0.023, 0.074 88.114, 0.197, 23.679, -39.7, 3.9s ID 72-30: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.761, -5.478, 0.030, 0.065 85.721, 0.240, 22.410, -38.4, 12.1s ID 73-31: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.686, -5.427, 0.029, 0.084 ID 74-32: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.783, -5.480, 0.033, 0.058 80.703, 0.327, 19.864, -35.8, 21.7s ID 75-33: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.668, -5.389, 0.034, 0.093 ID 76-37: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.719, -5.458, 0.021, 0.067 87.712, 0.205, 23.463, -39.5, 3.3s ID 77-38: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.681, -5.421, 0.026, 0.084 ID 78-39: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.804, -5.478, 0.032, 0.070 75.012, 0.418, 17.161, -32.8, 21.9s [best-energy-ok] ID 79-40: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.703, -5.458, 0.017, 0.287 87.913, 0.201, 23.571, -39.6, 5.9s ID 80-41: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.694, -5.461, 0.018, 0.089 ID 81-42: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.748, -5.473, 0.030, 0.084 88.405, 0.192, 23.836, -39.8, 3.0s ID 82-44: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.764, -5.478, 0.030, 0.075 85.551, 0.243, 22.322, -38.3, 11.2s ID 83-45: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.717, -5.457, 0.023, 0.096 87.989, 0.200, 23.612, -39.6, 3.7s ID 84-47: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.844, -5.457, 0.040, 0.096 61.056, 0.615, 11.369, -25.8, 16.2s [best-energy-ok] ID 85-49: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.775, -5.419, 0.029, 0.084 87.802, 0.203, 23.512, -39.5, 2.2s ID 86-50: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.702, -5.417, 0.028, 0.094 91.534, 0.134, 25.553, -41.5, 4.2s ID 87-51: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.701, -5.459, 0.021, 0.091 89.270, 0.176, 24.304, -40.3, 2.4s ID 88-55: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.719, -5.456, 0.022, 0.087 88.974, 0.182, 24.143, -40.1, 2.0s ID 89-57: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.660, -5.428, 0.027, 0.087 ID 90-58: * 18 10 152 P3121 7.75 3b 6c 6c 3a , vol=371.1 ų 0.793, -5.480, 0.032, 0.070 77.834, 0.374, 18.476, -34.3, 28.0s Metrics: Wr=61.0560, R2=0.6146, Chi2=11.3692, score=-25.7743, accepted=False, E=-5.4569, dE=0.0231 Final refinement results: Wr=61.0560, R2=0.6146, Chi2=11.3692 Best structure saved to 0510/cifs/Match_MnSn4Ti_152.cif [Pair 11/144] vol=371.1 ų, spg=180, dims= 5.530 14.012: 3 WP choices. WP #1: spg=180, count=1, dof=3, n_wps=3, wyckoff=[['3d'], ['12k'], ['3c']] ID 91-2: * 18 5 180 P6222 7.75 3d 12k 3c , vol=371.1 ų 0.541, -4.925, 0.113, 0.397 ID 92-12: * 18 5 180 P6222 7.75 3d 12k 3c , vol=371.1 ų 0.531, -4.932, 0.115, 0.058 ID 93-14: * 18 5 180 P6222 7.75 3d 12k 3c , vol=371.1 ų 0.529, -4.932, 0.116, 0.061 ID 94-19: * 18 5 180 P6222 7.75 3d 12k 3c , vol=371.1 ų 0.535, -4.930, 0.114, 0.370 ID 95-21: * 18 5 180 P6222 7.75 3d 12k 3c , vol=371.1 ų 0.529, -4.932, 0.116, 0.089 ID 96-22: * 18 5 180 P6222 7.75 3d 12k 3c , vol=371.1 ų 0.532, -4.932, 0.115, 0.074 ID 97-24: * 18 5 180 P6222 7.75 3d 12k 3c , vol=371.1 ų 0.541, -4.926, 0.113, 0.320 WP #2: spg=180, count=1, dof=2, n_wps=4, wyckoff=[['3d'], ['6i', '6f'], ['3b']] ID 98-4: * 18 4 180 P6222 7.75 3d 6i 6f 3b , vol=371.1 ų 0.987, -5.669, 0.000, 0.079 6.001, 0.996, 0.110, -0.9, 4.5s [best-energy-ok] ID 99-11: * 18 4 180 P6222 7.75 3d 6i 6f 3b , vol=371.1 ų 0.987, -5.669, 0.000, 0.079 6.001, 0.996, 0.110, -0.9, 4.6s ID 100-13: * 18 4 180 P6222 7.75 3d 6i 6f 3b , vol=371.1 ų 0.633, -4.812, 0.132, 0.389 ID 101-14: * 18 4 180 P6222 7.75 3d 6i 6f 3b , vol=371.1 ų 0.987, -5.669, 0.000, 0.030 6.008, 0.996, 0.110, -0.9, 4.3s ID 102-17: * 18 4 180 P6222 7.75 3d 6i 6f 3b , vol=371.1 ų 0.633, -4.812, 0.132, 0.389 Metrics: Wr=6.0014, R2=0.9963, Chi2=0.1098, score=-0.9281, accepted=True, E=-5.6689, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=6.0014, R2=0.9963, Chi2=0.1098 Best structure saved to 0510/cifs/Match_MnSn4Ti_180.cif Accepted solution: spg=180, Wr=6.0014, R2=0.9963, Chi2=0.1098, score=-0.9281, E=-5.6689, dE=0.0002, Good fit found early: spg=180, R2=0.9963, Chi2=0.1098, dE_global=0.0002. Stopping search after pair 11/144 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 11.6s 2) Structure inference: 27m 44.3s Total: 39m 55.8s Best solution: spg=180, Wr=6.0014, R2=0.9963, Chi2=0.1098, score=-0.9281, E=-5.6689, dE=0.0002, Return best result in spg=180. Best inferred-SG score observed: -0.9281