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MoTe2_11

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaMoTe2
Crystal Systemmonoclinic
Input SG11
Solved SG26
R20.6088
Chi24.5674
Rwp/Wr60.9009
Statusbest_result
Valid Structures595
Candidates7
Total Time6h 34m 04.9s
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Search Details

Phase 1 SGs8
Phase 2 Pairs3
Refined Structures136
Refine Failures62
More than one attempt reached and Stop further generation.
Log Preview

ID 510-442: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.696, -5.115, 0.005, 0.100
ID 511-444: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.525, -4.929, 0.006, 0.097
ID 512-448: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.615, -4.991, 0.004, 0.066
ID 513-449: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.863, -5.031, 0.009, 0.078 61.086,  0.606,  4.595, -24.4, 33.8s
ID 514-450: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.856, -4.591, 0.015, 0.058 90.784,  0.131, 10.149, -38.1, 26.0s
ID 515-461: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.703, -5.035, 0.013, 0.098
ID 516-463: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.657, -4.845, 0.008, 0.086
ID 517-468: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.786, -5.270, 0.011, 0.083 66.982,  0.527,  5.525, -27.1, 59.3s
ID 518-471: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.758, -5.291, 0.009, 0.272
ID 519-475: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.719, -5.173, 0.009, 0.090
ID 520-476: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.746, -4.797, 0.008, 0.182
ID 521-477: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.603, -4.556, 0.004, 0.095
ID 522-478: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.745, -4.875, 0.011, 0.402
  Refinement failed; continuing search without refined metrics.
ID 523-480: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.817, -5.051, 0.010, 0.095 [refine-failed]
ID 524-483: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.633, -5.262, 0.005, 0.475
ID 525-484: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.753, -5.185, 0.012, 0.097
ID 526-485: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.699, -4.822, 0.015, 0.093
ID 527-490: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.774, -4.946, 0.003, 0.093
ID 528-492: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.707, -5.268, 0.002, 0.073
ID 529-494: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.605, -5.100, 0.008, 0.080
ID 530-495: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.557, -4.784, 0.003, 0.076
ID 531-498: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.774, -4.962, 0.009, 0.355
ID 532-501: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.688, -4.459, 0.005, 0.077
ID 533-503: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.746, -4.786, 0.011, 0.082
ID 534-504: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.779, -4.976, 0.008, 0.189
  Refinement failed; continuing search without refined metrics.
ID 535-506: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.791, -4.798, 0.012, 0.152 [refine-failed]
ID 536-508: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.636, -5.224, 0.005, 0.093
ID 537-509: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.491, -4.662, 0.014, 0.097
ID 538-510: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.660, -5.041, 0.009, 0.251
ID 539-515: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.805, -4.549, 0.013, 0.076 76.122,  0.389,  7.136, -31.3, 49.8s
  Refinement failed; continuing search without refined metrics.
ID 540-516: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.834, -5.209, 0.013, 0.068 [refine-failed]
ID 541-517: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.819, -5.168, 0.007, 0.091 61.600,  0.600,  4.673, -24.7, 54.4s
ID 542-527: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.795, -5.061, 0.003, 0.045 96.128,  0.025, 11.379, -40.7, 9.7s
ID 543-528: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.834, -4.568, 0.009, 0.088 62.397,  0.589,  4.795, -25.0, 46.1s
ID 544-533: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.749, -5.050, 0.007, 0.334
ID 545-538: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.597, -0.763, 0.194, 0.197
ID 546-539: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.742, -5.141, 0.009, 0.082
ID 547-540: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.676, -5.125, 0.004, 0.083
  Refinement failed; continuing search without refined metrics.
ID 548-545: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.844, -5.315, 0.010, 0.091 [refine-failed]
ID 549-546: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.736, -5.006, 0.012, 0.085
ID 550-548: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.686, -5.292, 0.009, 0.054
ID 551-549: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.729, -4.835, 0.003, 0.079
ID 552-551: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.699, -5.232, 0.014, 0.088
ID 553-553: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.784, -4.705, 0.014, 0.076 67.190,  0.524,  5.559, -27.2, 40.6s
  Refinement failed; continuing search without refined metrics.
ID 554-557: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.828, -5.082, 0.003, 0.417 [refine-failed]
ID 555-559: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.779, -5.054, 0.002, 0.176
ID 556-560: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.746, -4.949, 0.013, 0.079
  Refinement failed; continuing search without refined metrics.
ID 557-563: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.730, -5.433, 0.002, 0.074 [refine-failed]
ID 558-564: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.693, -4.671, 0.010, 0.117
ID 559-567: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.682, -4.964, 0.013, 0.288
ID 560-574: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.609, -5.069, 0.009, 0.068
ID 561-575: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.754, -4.933, 0.007, 0.099
ID 562-578: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.698, -4.795, 0.014, 0.099
ID 563-579: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.591, -4.479, 0.004, 0.283
ID 564-580: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.831, -4.934, 0.008, 0.278 85.341,  0.232,  8.969, -35.6, 41.7s
ID 565-589: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.701, -5.145, 0.009, 0.072
  Refinement failed; continuing search without refined metrics.
ID 566-591: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.792, -4.969, 0.011, 0.091 [refine-failed]
ID 567-594: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.659, -5.183, 0.005, 0.094
ID 568-595: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.870, -5.090, 0.010, 0.067 61.515,  0.601,  4.660, -24.6, 43.1s
ID 569-599: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.743, -4.747, 0.013, 0.103
ID 570-600: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.665, -4.895, 0.015, 0.084
ID 571-604: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.729, -4.823, 0.008, 0.372
ID 572-607: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.693, -4.761, 0.008, 0.098
ID 573-608: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.600, -5.149, 0.001, 0.095
ID 574-611: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.705, -5.328, 0.001, 0.076
ID 575-614: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.753, -4.881, 0.011, 0.079
ID 576-615: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.604, -4.694, 0.013, 0.162
ID 577-618: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.869, -4.875, 0.004, 0.094 59.375,  0.628,  4.341, -23.7, 21.4s
ID 578-621: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.632, -4.651, 0.017, 0.094
ID 579-623: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.684, -5.310, 0.006, 0.077
ID 580-624: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.812, -4.765, 0.006, 0.086 94.130,  0.065, 10.911, -39.7, 26.8s
ID 581-628: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.734, -5.147, 0.009, 0.079
ID 582-629: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.823, -4.838, 0.004, 0.068 91.168,  0.123, 10.235, -38.3, 27.0s
ID 583-634: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.754, -4.883, 0.002, 0.078
ID 584-635: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.717, -4.999, 0.002, 0.059
ID 585-636: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.821, -5.162, 0.002, 0.073 59.848,  0.622,  4.411, -23.9, 40.0s
ID 586-641: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.763, -4.911, 0.010, 0.099
ID 587-644: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.786, -5.122, 0.005, 0.099 60.534,  0.613,  4.512, -24.2, 23.7s
ID 588-646: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.759, -4.941, 0.011, 0.089
ID 589-649: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.736, -4.927, 0.005, 0.089
ID 590-650: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.669, -4.978, 0.005, 0.098
ID 591-652: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.777, -5.166, 0.009, 0.133
ID 592-653: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.846, -4.773, 0.011, 0.079 100.000, -0.570, 18.333, -44.5, 35.0s
ID 593-654: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.830, -5.233, 0.007, 0.165 89.477,  0.156,  9.859, -37.5, 26.4s
ID 594-657: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.794, -4.798, 0.011, 0.378 96.129,  0.025, 11.380, -40.7, 26.8s
ID 595-658: * 24  13   51 Pmma           3.97 4i 2e 2b 4j 4j 4i 2e 2d ,  vol=1174.6 Å³ 0.759, -4.596, 0.008, 0.263
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 17m 35.7s
  2) Structure inference: 6h 16m 29.1s
  Total: 6h 34m 04.9s
No acceptance; return best result in spg=26
Best inferred-SG score observed: -24.3607