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AlTi2Zr_38

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAlTi2Zr
Crystal Systemorthorhombic
Input SG38
Solved SG61
R20.9862
Chi20.1657
Rwp/Wr11.5537
Statusbest_result
Valid Structures422
Candidates378
Total Time2h 45m 23.0s
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Search Details

Phase 1 SGs148
Phase 2 Pairs213
Refined Structures227
Refine Failures12
Reached maximum structure limit and Stop further generation.
Log Preview

ID 339-38: * 32  10   42 Fmm2           4.86 8b 8d 8c 8c ,  vol=584.9 Å³ 0.489, -6.949, 0.014, 0.091
ID 340-45: * 32  10   42 Fmm2           4.86 8b 8d 8c 8c ,  vol=584.9 Å³ 0.490, -6.926, 0.019, 0.085
ID 341-47: * 32  10   42 Fmm2           4.86 8b 8d 8c 8c ,  vol=584.9 Å³ 0.495, -6.951, 0.012, 0.098

[Pair 22/213] vol=584.9 Å³, spg=61, dims=   9.592     5.934    10.275: 1 WP choices.
WP #1: spg=61, count=7, dof=12, n_wps=4, wyckoff=[['8c'], ['8c', '8c'], ['8c']]
ID 342-1: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.825, -7.181, 0.005, 0.057 64.174,  0.573,  5.111, -25.8, 17.8s [best-energy-ok]
ID 343-3: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.921, -7.168, 0.003, 0.080 17.021,  0.970,  0.360, -5.4, 24.7s [best-energy-ok]
ID 344-5: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.968, -7.217, 0.000, 0.083 11.554,  0.986,  0.166, -3.2, 7.5s [best-energy-ok]
ID 345-7: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.846, -7.211, 0.001, 0.082 53.180,  0.707,  3.510, -20.9, 24.9s
ID 346-9: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.653, -7.023, 0.032, 0.066
ID 347-10: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.966, -7.215, 0.000, 0.067 15.883,  0.974,  0.313, -5.0, 17.9s
ID 348-11: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.716, -7.232, 0.006, 0.088 84.238,  0.264,  8.806, -35.1, 11.2s
ID 349-12: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.417, -7.042, 0.018, 0.076
ID 350-13: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.965, -7.214, 0.000, 0.069 22.801,  0.946,  0.645, -7.8, 5.6s
ID 351-14: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.426, -7.075, 0.020, 0.087
ID 352-15: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.746, -7.124, 0.009, 0.246 72.848,  0.450,  6.585, -29.8, 15.0s
ID 353-16: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.848, -7.211, 0.000, 0.055 52.898,  0.710,  3.472, -20.8, 35.1s
ID 354-17: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.576, -7.066, 0.021, 0.073
ID 355-18: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.374, -7.194, 0.018, 0.044
ID 356-19: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.925, -7.166, 0.004, 0.069 17.615,  0.968,  0.385, -5.7, 17.7s
ID 357-20: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.746, -7.168, 0.005, 0.074 78.932,  0.354,  7.731, -32.6, 12.0s
ID 358-21: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.430, -7.073, 0.021, 0.078
ID 359-22: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.397, -7.019, 0.017, 0.076
ID 360-23: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.756, -7.169, 0.005, 0.085 79.015,  0.353,  7.748, -32.6, 15.3s
ID 361-25: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.442, -7.020, 0.013, 0.069
ID 362-26: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.810, -7.181, 0.003, 0.049 61.030,  0.614,  4.622, -24.4, 26.4s
ID 363-28: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.844, -7.210, 0.001, 0.076 53.006,  0.709,  3.487, -20.8, 18.9s
ID 364-29: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.394, -7.037, 0.013, 0.086
ID 365-30: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.378, -7.103, 0.013, 0.069
ID 366-31: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.954, -7.179, 0.003, 0.062 34.773,  0.875,  1.500, -12.9, 4.0s
ID 367-32: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.641, -7.107, 0.020, 0.089
ID 368-33: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.393, -7.019, 0.017, 0.087
ID 369-34: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.938, -7.235, 0.001, 0.075 73.769,  0.436,  6.753, -30.2, 4.1s
ID 370-35: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.826, -7.173, 0.004, 0.081 64.574,  0.568,  5.175, -26.0, 26.0s
ID 371-36: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.516, -6.912, 0.021, 0.050
ID 372-37: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.386, -7.102, 0.014, 0.072
ID 373-38: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.784, -6.969, 0.022, 0.096 90.620,  0.149, 10.191, -38.1, 10.9s
ID 374-39: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.582, -7.023, 0.031, 0.078
ID 375-40: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.781, -7.148, 0.004, 0.079 69.219,  0.503,  5.946, -28.1, 29.4s
ID 376-42: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.777, -7.204, 0.003, 0.095 66.120,  0.547,  5.425, -26.7, 39.0s
ID 377-43: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.919, -7.167, 0.002, 0.094 17.508,  0.968,  0.380, -5.6, 16.9s
ID 378-44: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.924, -7.168, 0.003, 0.062 17.706,  0.968,  0.389, -5.7, 26.5s
ID 379-46: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.701, -7.232, 0.006, 0.091 85.491,  0.242,  9.070, -35.6, 10.4s
ID 380-47: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.686, -7.232, 0.006, 0.089
ID 381-48: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.775, -7.191, 0.005, 0.069 69.991,  0.492,  6.079, -28.5, 20.1s
ID 382-50: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.751, -7.196, 0.006, 0.055 74.807,  0.420,  6.944, -30.7, 35.3s
ID 383-51: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.754, -7.169, 0.005, 0.081 79.019,  0.353,  7.748, -32.6, 15.3s
ID 384-52: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.842, -7.107, 0.017, 0.074 93.449,  0.095, 10.837, -39.4, 8.7s
ID 385-53: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.377, -7.194, 0.018, 0.083
ID 386-54: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.677, -7.138, 0.015, 0.076
ID 387-55: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.751, -7.170, 0.005, 0.049 78.742,  0.357,  7.694, -32.5, 12.1s
ID 388-57: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.806, -7.190, 0.006, 0.091 65.668,  0.553,  5.351, -26.5, 19.6s
ID 389-58: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.369, -7.195, 0.018, 0.050
ID 390-59: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.920, -7.169, 0.003, 0.076 59.036,  0.639,  4.325, -23.5, 18.4s
ID 391-60: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.840, -7.210, 0.001, 0.075 53.503,  0.703,  3.552, -21.1, 9.6s
ID 392-61: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.884, -7.149, 0.004, 0.066 23.356,  0.943,  0.677, -8.1, 55.0s
ID 393-62: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.938, -7.234, 0.001, 0.070 99.823, -0.033, 12.366, -42.5, 4.2s
ID 394-63: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.772, -7.204, 0.003, 0.066 67.063,  0.534,  5.581, -27.1, 26.1s
ID 395-64: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.681, -7.138, 0.015, 0.073
ID 396-65: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.386, -7.094, 0.023, 0.072
ID 397-67: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.462, -6.853, 0.036, 0.085
ID 398-68: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.954, -7.180, 0.003, 0.086 97.453,  0.016, 11.785, -41.3, 12.6s
ID 399-69: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.828, -7.112, 0.004, 0.080 60.208,  0.624,  4.498, -24.0, 18.9s
ID 400-70: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.742, -7.048, 0.018, 0.072 78.098,  0.368,  7.569, -32.2, 18.9s
ID 401-71: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.963, -7.213, 0.000, 0.080 100.000, -0.236, 14.800, -43.3, 4.8s
ID 402-73: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.798, -7.188, 0.008, 0.082 69.124,  0.505,  5.929, -28.1, 21.3s
ID 403-74: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.634, -7.134, 0.018, 0.084
ID 404-75: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.629, -7.109, 0.020, 0.087
ID 405-76: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.398, -7.019, 0.017, 0.051
ID 406-78: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.954, -7.179, 0.003, 0.090 47.032,  0.771,  2.745, -18.2, 4.3s
ID 407-79: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.808, -7.189, 0.007, 0.072 65.305,  0.558,  5.292, -26.3, 19.2s
ID 408-80: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.938, -7.235, 0.001, 0.080 100.000, -0.154, 13.813, -43.0, 4.3s
ID 409-81: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.937, -7.234, 0.001, 0.077 62.891,  0.590,  4.908, -25.3, 3.8s
ID 410-83: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.828, -7.116, 0.003, 0.085 60.765,  0.617,  4.582, -24.3, 20.4s
ID 411-84: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.824, -7.117, 0.004, 0.058 62.796,  0.591,  4.894, -25.2, 21.6s
ID 412-85: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.938, -7.235, 0.001, 0.084 48.202,  0.759,  2.883, -18.7, 4.1s
ID 413-86: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.763, -7.056, 0.018, 0.083 89.655,  0.167,  9.975, -37.6, 24.6s
ID 414-87: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.795, -7.192, 0.005, 0.053 67.319,  0.530,  5.624, -27.3, 18.8s
ID 415-88: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.405, -7.016, 0.022, 0.050
ID 416-89: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.538, -7.125, 0.015, 0.077
ID 417-90: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.813, -7.187, 0.006, 0.098 63.693,  0.580,  5.034, -25.6, 18.5s
ID 418-91: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.750, -7.170, 0.005, 0.055 78.797,  0.356,  7.705, -32.5, 11.4s
ID 419-92: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.965, -7.215, 0.000, 0.080 16.724,  0.971,  0.347, -5.3, 5.5s
ID 420-93: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.921, -7.169, 0.002, 0.050 56.360,  0.671,  3.942, -22.3, 21.0s
ID 421-95: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.372, -7.195, 0.018, 0.051
ID 422-96: * 32  15   61 Pbca           4.86 8c 8c 8c 8c ,  vol=584.9 Å³ 0.398, -7.088, 0.025, 0.079
Metrics: Wr=11.5537, R2=0.9862, Chi2=0.1657, score=-3.1754, accepted=False, E=-7.2165, dE=0.0195

Final refinement results: Wr=11.5537, R2=0.9862, Chi2=0.1657
Best structure saved to 0510/cifs/Match_AlTi2Zr_61.cif
Excellent r2 fit (not strictly accepted: R2=0.9862, Chi2=0.1657, dE_global=0.0195) for spg=61. Will finish remaining WPs for pair 22, then stop.
Stopping after pair 22/213 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 07.5s
  2) Structure inference: 2h 40m 15.5s
  Total: 2h 45m 23.0s
No acceptance; return best result in spg=61
Best inferred-SG score observed: -3.1754