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K2Mg5Sn3_139

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaK2Mg5Sn3
Crystal Systemtetragonal
Input SG139
Solved SG44
R20.9989
Chi20.0282
Rwp/Wr3.1878
Statusaccepted
Valid Structures104
Candidates64
Total Time1h 33m 39.2s
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Search Details

Phase 1 SGs107
Phase 2 Pairs41
Refined Structures74
Refine Failures9
Reached maximum structure limit and Stop further generation.
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Best structure saved to 0510/cifs/Match_K2Mg5Sn3_71.cif

[Pair 7/41] vol=592.1 Å³, spg=44, dims=   5.000    23.669     5.004: 1 WP choices.
WP #1: spg=44, count=1, dof=10, n_wps=6, wyckoff=[['4d'], ['4d', '4d', '2b'], ['4d', '2a']]
ID 31-3: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.667, -2.083, 0.012, 0.064
  Refinement failed; continuing search without refined metrics.
ID 32-4: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.724, -2.089, 0.016, 0.081 [refine-failed]
ID 33-5: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.787, -2.118, 0.016, 0.084 76.466,  0.381, 16.210, -33.3, 57.4s
ID 34-6: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.728, -2.371, 0.002, 0.071 74.418,  0.414, 15.353, -32.2, 44.4s [best-energy-ok]
ID 35-7: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.842, -2.395, 0.001, 0.095 69.897,  0.483, 13.544, -29.9, 3.3s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 36-8: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.767, -2.085, 0.014, 0.086 [refine-failed]
ID 37-9: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.914, -2.092, 0.017, 0.081 58.348,  0.640,  9.438, -24.3, 14.2s
ID 38-10: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.902, -2.227, 0.004, 0.094 11.280,  0.987,  0.353, -3.1, 6.2s
ID 39-13: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.843, -1.816, 0.031, 0.088 57.796,  0.647,  9.261, -24.0, 2.6s
ID 40-14: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.981, -2.442, 0.002, 0.142  3.196,  0.999,  0.028, 0.2, 4.9s [best-energy-ok]
ID 41-19: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.683, -2.224, 0.013, 0.082
ID 42-20: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.722, -2.089, 0.016, 0.091 72.843,  0.439, 14.710, -31.4, 44.5s
ID 43-22: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.841, -2.132, 0.009, 0.089 73.244,  0.432, 14.872, -31.6, 26.5s
ID 44-23: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.726, -2.089, 0.017, 0.098 73.180,  0.433, 14.846, -31.6, 50.6s
ID 45-24: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.906, -2.189, 0.002, 0.090 56.024,  0.668,  8.701, -23.1, 13.1s
ID 46-26: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.786, -1.993, 0.026, 0.099 75.370,  0.399, 15.749, -32.7, 56.2s
ID 47-27: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.982, -2.442, 0.001, 0.093  3.188,  0.999,  0.028, 0.2, 5.2s [best-energy-ok]
ID 48-29: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.805, -1.974, 0.033, 0.063 71.128,  0.465, 14.026, -30.6, 4.5s
ID 49-30: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.869, -2.157, 0.031, 0.089 62.551,  0.586, 10.847, -26.3, 3.9s
ID 50-31: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.847, -2.139, 0.012, 0.097 53.582,  0.696,  7.959, -22.0, 36.5s
ID 51-37: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.919, -2.188, 0.003, 0.085 53.632,  0.696,  7.974, -22.0, 2.2s
ID 52-38: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.790, -2.234, 0.014, 0.053 72.809,  0.439, 14.696, -31.4, 30.2s
ID 53-39: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.669, -1.956, 0.032, 0.086
ID 54-40: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.637, -2.223, 0.014, 0.062
ID 55-41: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.901, -2.234, 0.013, 0.071 56.540,  0.662,  8.863, -23.4, 28.4s
ID 56-42: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.494, -2.273, 0.010, 0.061
ID 57-43: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.985, -2.443, 0.000, 0.085  3.189,  0.999,  0.028, 0.2, 5.2s
ID 58-44: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.803, -2.103, 0.018, 0.060 72.132,  0.449, 14.424, -31.1, 40.5s
ID 59-48: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.910, -2.223, 0.014, 0.080 53.541,  0.697,  7.947, -22.0, 32.3s
ID 60-51: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.904, -2.227, 0.003, 0.079 14.105,  0.979,  0.552, -4.3, 6.8s
ID 61-52: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.817, -2.398, 0.001, 0.085 75.246,  0.401, 15.697, -32.6, 2.2s
ID 62-54: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.653, -2.144, 0.014, 0.094
ID 63-55: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.738, -2.166, 0.012, 0.081 81.972,  0.289, 18.628, -36.1, 23.0s
ID 64-58: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.818, -2.193, 0.015, 0.057 68.728,  0.500, 13.095, -29.4, 40.8s
ID 65-60: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.466, -1.887, 0.046, 0.086
ID 66-63: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.667, -2.082, 0.013, 0.090
ID 67-64: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.908, -2.094, 0.016, 0.080 60.416,  0.614, 10.119, -25.3, 4.8s
  Refinement failed; continuing search without refined metrics.
ID 68-65: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.883, -2.118, 0.007, 0.067 [refine-failed]
ID 69-66: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.781, -1.997, 0.029, 0.073 75.939,  0.390, 15.987, -33.0, 36.9s
ID 70-67: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.984, -2.442, 0.000, 0.066  3.191,  0.999,  0.028, 0.2, 5.1s
ID 71-70: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.832, -2.133, 0.024, 0.091 63.798,  0.569, 11.284, -26.9, 3.3s
ID 72-71: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.905, -2.223, 0.002, 0.097 10.790,  0.988,  0.323, -2.9, 5.8s
  Refinement failed; continuing search without refined metrics.
ID 73-73: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.758, -2.084, 0.014, 0.082 [refine-failed]
ID 74-75: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.770, -2.196, 0.017, 0.066 73.101,  0.435, 14.814, -31.6, 43.3s
ID 75-76: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.816, -2.191, 0.016, 0.049 71.137,  0.464, 14.029, -30.6, 24.5s
ID 76-77: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.684, -2.175, 0.004, 0.062
ID 77-78: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.719, -2.079, 0.016, 0.064 72.966,  0.437, 14.760, -31.5, 42.8s
ID 78-79: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.831, -2.112, 0.010, 0.066 67.975,  0.511, 12.810, -29.0, 42.7s
ID 79-83: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.803, -1.990, 0.022, 0.072 76.422,  0.382, 16.191, -33.2, 2.4s
ID 80-84: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.838, -2.095, 0.013, 0.087 62.851,  0.582, 10.951, -26.5, 12.0s
ID 81-85: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.827, -2.403, 0.003, 0.089 73.039,  0.435, 14.789, -31.5, 4.3s
ID 82-90: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.818, -2.209, 0.012, 0.089 53.668,  0.695,  7.985, -22.0, 56.5s
ID 83-91: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.457, -1.540, 0.058, 0.081
ID 84-92: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.789, -2.094, 0.015, 0.097 72.414,  0.445, 14.537, -31.2, 21.5s
  Refinement failed; continuing search without refined metrics.
ID 85-93: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.906, -2.339, 0.004, 0.088 [refine-failed]
ID 86-94: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.777, -2.234, 0.014, 0.091 72.633,  0.442, 14.625, -31.3, 28.1s
  Refinement failed; continuing search without refined metrics.
ID 87-95: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.904, -2.081, 0.021, 0.078 [refine-failed]
ID 88-96: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.825, -2.115, 0.007, 0.097 69.806,  0.484, 13.509, -29.9, 48.8s
ID 89-98: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.804, -1.987, 0.027, 0.081 75.504,  0.397, 15.805, -32.8, 20.0s
ID 90-99: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.661, -2.082, 0.012, 0.078
ID 91-100: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.901, -2.227, 0.005, 0.084 10.444,  0.988,  0.302, -2.8, 6.8s
ID 92-101: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.789, -2.071, 0.016, 0.072 74.063,  0.420, 15.207, -32.0, 37.0s
  Refinement failed; continuing search without refined metrics.
ID 93-102: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.823, -2.105, 0.012, 0.088 [refine-failed]
ID 94-103: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.670, -2.226, 0.013, 0.088
ID 95-104: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.859, -2.168, 0.013, 0.061 69.652,  0.487, 13.450, -29.8, 27.3s
ID 96-106: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.714, -2.091, 0.011, 0.086 77.456,  0.365, 16.632, -33.8, 34.8s
ID 97-107: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.833, -2.398, 0.001, 0.079 71.914,  0.453, 14.337, -31.0, 2.8s
ID 98-108: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.759, -2.085, 0.014, 0.063 73.914,  0.422, 15.146, -32.0, 46.3s
ID 99-109: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.772, -2.106, 0.014, 0.096 78.236,  0.352, 16.969, -34.2, 28.9s
ID 100-115: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.750, -2.014, 0.038, 0.089 83.204,  0.267, 19.192, -36.7, 17.7s
ID 101-116: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.753, -2.188, 0.015, 0.087 72.300,  0.447, 14.491, -31.1, 46.8s
ID 102-117: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.772, -2.107, 0.013, 0.042 78.459,  0.349, 17.066, -34.3, 21.7s
ID 103-118: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.664, -2.082, 0.012, 0.092
ID 104-121: * 20  13   44 Imm2           3.12 4d 4d 4d 2b 4d 2a ,  vol=592.1 Å³ 0.822, -2.403, 0.002, 0.062 74.230,  0.417, 15.276, -32.1, 3.8s
Metrics: Wr=3.1878, R2=0.9989, Chi2=0.0282, score=0.2176, accepted=True, E=-2.4421, dE=0.0009
Early stop: excellent solution found.

Final refinement results: Wr=3.1878, R2=0.9989, Chi2=0.0282
Best structure saved to 0510/cifs/Match_K2Mg5Sn3_44.cif
Accepted solution: spg=44, Wr=3.1878, R2=0.9989, Chi2=0.0282, score=0.2176, E=-2.4421, dE=0.0009, 
Good fit found early: spg=44, R2=0.9989, Chi2=0.0282, dE_global=0.0009. Stopping search after pair 7/41 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 32.9s
  2) Structure inference: 1h 27m 06.3s
  Total: 1h 33m 39.2s
Best solution: spg=44, Wr=3.1878, R2=0.9989, Chi2=0.0282, score=0.2176, E=-2.4421, dE=0.0009, 
Return best result in spg=44.
Best inferred-SG score observed: 0.2176