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MgPm5_38

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaMgPm5
Crystal Systemorthorhombic
Input SG38
Solved SG38
R20.9981
Chi20.02
Rwp/Wr4.3359
Statusaccepted
Valid Structures521
Candidates99
Total Time3h 14m 58.6s
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Search Details

Phase 1 SGs62
Phase 2 Pairs64
Refined Structures200
Refine Failures39
Reached maximum structure limit and Stop further generation.
Log Preview

ID 446-80: * 12  12    5 C2             6.29 2a 4c 4c 2b ,  vol=395.7 Å³ 0.792, -2.524, 0.010, 0.059 84.158,  0.270,  7.535, -34.8, 5.1s
ID 447-82: * 12  12    5 C2             6.29 2a 4c 4c 2b ,  vol=395.7 Å³ 0.872, -4.046, 0.006, 0.084 57.565,  0.658,  3.526, -22.7, 33.3s
ID 448-83: * 12  12    5 C2             6.29 2a 4c 4c 2b ,  vol=395.7 Å³ 0.874, -4.155, 0.000, 0.061 55.088,  0.687,  3.229, -21.6, 5.7s [best-energy-ok]
ID 449-84: * 12  12    5 C2             6.29 2a 4c 4c 2b ,  vol=395.7 Å³ 0.874, -4.150, 0.000, 0.254 56.788,  0.668,  3.431, -22.4, 3.5s
ID 450-85: * 12  12    5 C2             6.29 2a 4c 4c 2b ,  vol=395.7 Å³ 0.826, -3.082, 0.037, 0.078 65.609,  0.556,  4.580, -26.3, 54.1s
ID 451-86: * 12  12    5 C2             6.29 2a 4c 4c 2b ,  vol=395.7 Å³ 0.787, -1.999, 0.014, 0.097 75.341,  0.415,  6.039, -30.7, 31.7s
ID 452-87: * 12  12    5 C2             6.29 2a 4c 4c 2b ,  vol=395.7 Å³ 0.521, 1.569, 0.063, 0.033
ID 453-88: * 12  12    5 C2             6.29 2a 4c 4c 2b ,  vol=395.7 Å³ 0.542, -0.874, 0.000, 0.091
Metrics: Wr=55.0877, R2=0.6872, Chi2=3.2286, score=-21.6499, accepted=False, E=-4.1549, dE=0.0358

Final refinement results: Wr=55.0877, R2=0.6872, Chi2=3.2286
Best structure saved to 0510/cifs/Match_MgPm5_5.cif

[Pair 19/64] vol=395.4 Å³, spg=38, dims=   5.827     3.707    18.302: 1 WP choices.
WP #1: spg=38, count=12, dof=6, n_wps=6, wyckoff=[['2b'], ['2b', '2b', '2a', '2a', '2a']]
ID 454-2: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.874, -4.075, 0.003, 0.082 70.586,  0.487,  5.301, -28.6, 19.1s
ID 455-3: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.905, -4.070, 0.003, 0.087 65.411,  0.559,  4.552, -26.2, 5.2s
ID 456-4: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.910, -2.438, 0.002, 0.221 24.028,  0.940,  0.614, -8.3, 18.7s
ID 457-7: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.788, -3.895, 0.012, 0.090 79.162,  0.354,  6.667, -32.5, 14.1s
ID 458-8: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.711, -4.006, 0.008, 0.068 92.002,  0.128,  9.005, -38.4, 7.3s
ID 459-10: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.972, -4.089, 0.006, 0.050  5.676,  0.997,  0.034, -0.8, 7.0s
ID 460-12: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.757, -2.562, 0.013, 0.235
ID 461-15: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.625, -2.665, 0.026, 0.148
ID 462-18: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.860, -2.474, 0.020, 0.097 58.720,  0.645,  3.668, -23.3, 4.6s
ID 463-19: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.853, -4.022, 0.001, 0.084 71.180,  0.478,  5.391, -28.8, 26.1s
ID 464-22: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.490, -3.736, 0.011, 0.095
ID 465-24: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.969, -4.089, 0.006, 0.084  5.717,  0.997,  0.035, -0.8, 7.3s
ID 466-25: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.939, -4.094, 0.004, 0.063 52.984,  0.711,  2.987, -20.7, 2.9s [best-energy-ok]
ID 467-26: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.771, -2.300, 0.035, 0.100
ID 468-27: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.682, -4.120, 0.004, 0.097
ID 469-28: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.820, -2.582, 0.007, 0.388 72.670,  0.456,  5.618, -29.5, 40.0s
ID 470-30: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.592, -2.392, 0.020, 0.364
ID 471-32: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.717, -4.006, 0.009, 0.060 91.981,  0.128,  9.001, -38.4, 7.2s
ID 472-35: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.857, -2.459, 0.034, 0.092 78.053,  0.372,  6.482, -32.0, 3.7s
ID 473-36: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.570, -2.531, 0.030, 0.085
ID 474-37: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.742, -3.859, 0.011, 0.097 65.821,  0.554,  4.609, -26.4, 36.8s
ID 475-38: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.736, -2.577, 0.019, 0.095
ID 476-39: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.866, -4.074, 0.002, 0.100 73.354,  0.445,  5.725, -29.8, 8.1s
ID 477-40: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.646, -1.201, 0.013, 0.116
ID 478-41: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.874, -2.600, 0.020, 0.052 63.278,  0.587,  4.260, -25.3, 5.0s
ID 479-42: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.989, -4.203, 0.001, 0.086  4.340,  0.998,  0.020, -0.2, 4.6s [best-energy-ok]
ID 480-43: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.824, -4.083, 0.004, 0.086 78.935,  0.358,  6.629, -32.4, 10.2s
ID 481-44: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.737, -2.331, 0.025, 0.073
ID 482-45: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.712, -2.366, 0.027, 0.089
ID 483-46: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.710, -4.068, 0.002, 0.076 92.222,  0.123,  9.048, -38.5, 11.9s
ID 484-47: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.855, -4.023, 0.001, 0.066 70.422,  0.489,  5.276, -28.5, 26.9s
ID 485-50: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.796, -2.514, 0.018, 0.346 68.133,  0.522,  4.939, -27.5, 4.8s
ID 486-51: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.476, -3.815, 0.008, 0.079
  Refinement failed; continuing search without refined metrics.
ID 487-52: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.782, -2.600, 0.023, 0.096 [refine-failed]
ID 488-58: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.594, -2.364, 0.021, 0.098
ID 489-59: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.791, -2.621, 0.033, 0.093 52.950,  0.711,  2.983, -20.7, 33.7s
ID 490-61: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.736, -1.377, 0.031, 0.370
ID 491-62: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.871, -4.075, 0.002, 0.095 72.214,  0.463,  5.548, -29.3, 8.2s
ID 492-63: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.679, -4.120, 0.004, 0.074
ID 493-66: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.656, -3.903, 0.010, 0.085
ID 494-67: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.924, -2.627, 0.021, 0.093 23.704,  0.942,  0.598, -8.2, 31.0s
ID 495-68: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.989, -4.203, 0.001, 0.072  4.337,  0.998,  0.020, -0.2, 4.8s [best-energy-ok]
ID 496-70: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.648, -3.904, 0.009, 0.069
ID 497-71: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.800, -3.995, 0.007, 0.096 83.113,  0.288,  7.349, -34.3, 9.2s
ID 498-73: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.989, -4.204, 0.001, 0.070  4.341,  0.998,  0.020, -0.2, 4.8s
ID 499-74: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.827, -1.261, 0.022, 0.324 71.911,  0.467,  5.502, -29.2, 17.4s
ID 500-76: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.667, -3.961, 0.003, 0.083
ID 501-77: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.656, -4.024, 0.005, 0.044
ID 502-78: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.989, -4.204, 0.001, 0.058  4.339,  0.998,  0.020, -0.2, 4.4s
ID 503-79: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.908, -4.070, 0.003, 0.093 62.337,  0.600,  4.134, -24.9, 5.2s
ID 504-80: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.493, -3.893, 0.007, 0.095
ID 505-81: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.657, -3.903, 0.010, 0.087
ID 506-84: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.820, -2.485, 0.030, 0.215 87.496,  0.211,  8.145, -36.3, 3.4s
ID 507-86: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.597, -2.599, 0.025, 0.327
ID 508-87: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.765, -2.625, 0.013, 0.090
ID 509-88: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.612, -2.409, 0.018, 0.195
ID 510-90: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.987, -4.202, 0.001, 0.075  4.336,  0.998,  0.020, -0.2, 4.7s [best-energy-ok]
ID 511-91: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.788, -2.298, 0.007, 0.097 67.742,  0.527,  4.882, -27.3, 4.2s
ID 512-92: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.863, -4.097, 0.005, 0.098 73.940,  0.437,  5.817, -30.1, 18.6s
ID 513-96: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.867, -4.074, 0.002, 0.100 72.497,  0.458,  5.592, -29.4, 6.8s
ID 514-97: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.692, -4.005, 0.007, 0.080
ID 515-99: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.672, -2.533, 0.037, 0.124
ID 516-100: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.940, -4.094, 0.004, 0.097 50.380,  0.738,  2.700, -19.6, 3.7s
ID 517-101: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.907, -4.070, 0.003, 0.082 62.071,  0.603,  4.099, -24.7, 5.6s
ID 518-102: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.747, -2.586, 0.020, 0.242
ID 519-103: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.736, -1.239, 0.043, 0.145
  Refinement failed; continuing search without refined metrics.
ID 520-104: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.864, -2.634, 0.025, 0.204 [refine-failed]
ID 521-106: * 12   9   38 Amm2           6.29 2b 2b 2b 2a 2a 2a ,  vol=395.4 Å³ 0.972, -4.089, 0.006, 0.097  6.633,  0.995,  0.047, -1.2, 15.2s
Metrics: Wr=4.3359, R2=0.9981, Chi2=0.0200, score=-0.2413, accepted=True, E=-4.2018, dE=0.0017
Early stop: excellent solution found.

Final refinement results: Wr=4.3359, R2=0.9981, Chi2=0.0200
Best structure saved to 0510/cifs/Match_MgPm5_38.cif
Accepted solution: spg=38, Wr=4.3359, R2=0.9981, Chi2=0.0200, score=-0.2413, E=-4.2018, dE=0.0017, 
Good fit found early: spg=38, R2=0.9981, Chi2=0.0200, dE_global=0.0017. Stopping search after pair 19/64 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 51.7s
  2) Structure inference: 3h 8m 06.9s
  Total: 3h 14m 58.6s
Best solution: spg=38, Wr=4.3359, R2=0.9981, Chi2=0.0200, score=-0.2413, E=-4.2018, dE=0.0017, 
Return best result in spg=38.
Best inferred-SG score observed: -0.2413