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CH4N2O_129

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCH4N2O
Crystal Systemtetragonal
Input SG129
Solved SG18
R20.9441
Chi20.6768
Rwp/Wr17.1048
Statusbest_result
Valid Structures546
Candidates2325
Total Timen/a
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Search Details

Phase 1 SGs160
Phase 2 Pairs877
Refined Structures62
Refine Failures25
Log Preview

ID 461-13: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.609, -5.181, 0.006, 0.097
ID 462-17: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.521, -5.390, 0.030, 0.095
ID 463-18: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.510, -4.980, 0.016, 0.107
ID 464-25: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.590, -5.152, 0.001, 0.067
ID 465-27: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.738, -5.101, 0.008, 0.077
ID 466-28: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.663, -5.313, 0.018, 0.391
ID 467-35: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.555, -5.348, 0.034, 0.082
ID 468-37: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.639, -5.434, 0.008, 0.092
ID 469-38: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.601, -5.352, 0.016, 0.321
ID 470-40: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ nan, -1.790, 0.000, 0.000
ID 471-43: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.609, -5.621, 0.028, 0.074
ID 472-45: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.698, -5.406, 0.029, 0.127
ID 473-47: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.364, -5.850, 0.035, 0.097
ID 474-48: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.500, -5.574, 0.033, 0.134
ID 475-49: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.335, -5.195, 0.047, 0.072
ID 476-50: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.766, -5.781, 0.025, 0.110 53.800,  0.447,  6.696, -22.2, 17.8s
ID 477-52: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.609, -5.246, 0.044, 0.116
ID 478-53: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ nan, -1.790, 0.000, 0.000
ID 479-54: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.543, -5.455, 0.023, 0.042
ID 480-57: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.294, -5.237, 0.060, 0.092
ID 481-58: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.536, -5.496, 0.020, 0.086
  Refinement failed; continuing search without refined metrics.
ID 482-62: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.824, -5.454, 0.035, 0.187 [refine-failed]
ID 483-65: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.287, -5.134, 0.056, 0.216
ID 484-67: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.475, -4.794, 0.039, 0.079
ID 485-69: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.531, -5.606, 0.002, 0.084

[Pair 23/877] vol=151.0 Å³, spg=31, dims=   5.665     5.162     5.165: 2 WP choices.
WP #1: spg=31, count=1, dof=16, n_wps=8, wyckoff=[['2a'], ['2a', '2a', '2a', '2a'], ['2a', '2a'], ['2a']]
ID 486-1: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ nan, -1.791, 0.000, 0.000
ID 487-5: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.684, -5.469, 0.001, 0.086
ID 488-8: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ nan, -1.790, 0.000, 0.000
ID 489-11: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.583, -5.863, 0.023, 0.089
ID 490-16: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.479, -5.191, 0.005, 0.084
ID 491-21: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.470, -5.259, 0.010, 0.096
ID 492-25: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.613, -5.471, 0.026, 0.132
ID 493-26: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ nan, -1.791, 0.000, 0.000
ID 494-28: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.711, -5.544, 0.011, 0.090 46.562,  0.586,  5.015, -18.7, 11.9s
ID 495-31: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.343, -6.010, 0.010, 0.092
ID 496-38: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ nan, -1.789, 0.000, 0.000
ID 497-39: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.691, -5.141, 0.022, 0.070
ID 498-42: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.310, -5.340, 0.023, 0.099
ID 499-45: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.707, -5.465, 0.008, 0.092
ID 500-47: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.474, -5.210, 0.007, 0.079
ID 501-50: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.699, -5.089, 0.028, 0.096
ID 502-51: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.667, -5.281, 0.032, 0.093
ID 503-55: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.541, -5.374, 0.017, 0.091
ID 504-56: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.617, -5.292, 0.037, 0.082
ID 505-62: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ nan, -1.791, 0.000, 0.000
ID 506-63: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ nan, -1.790, 0.000, 0.000
ID 507-65: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.405, -5.243, 0.015, 0.070
ID 508-66: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ nan, -1.790, 0.000, 0.000
ID 509-69: * 16  19   31 Pmn21          1.32 2a 2a 2a 2a 2a 2a 2a 2a ,  vol=151.0 Å³ 0.390, -5.342, 0.014, 0.079
WP #2: spg=31, count=4, dof=14, n_wps=6, wyckoff=[['2a'], ['4b', '2a', '2a'], ['4b'], ['2a']]
ID 510-3: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ nan, -1.789, 0.000, 0.000
ID 511-7: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.765, -5.821, 0.018, 0.249 23.249,  0.897,  1.250, -8.2, 26.8s
ID 512-8: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.516, -4.991, 0.013, 0.043
ID 513-9: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.403, -5.287, 0.009, 0.086
ID 514-12: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ nan, -1.790, 0.000, 0.000
ID 515-13: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.438, -5.193, 0.000, 0.090
ID 516-14: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ nan, -1.790, 0.000, 0.000
ID 517-17: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.342, -5.050, 0.020, 0.263
ID 518-18: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.486, -4.923, 0.008, 0.066
ID 519-25: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.677, -5.039, 0.002, 0.377
ID 520-28: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.754, -4.806, 0.000, 0.106
ID 521-30: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.376, -4.910, 0.073, 0.080
ID 522-35: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.667, -5.402, 0.020, 0.367
ID 523-37: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.419, -5.433, 0.015, 0.061
ID 524-38: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.527, -5.423, 0.002, 0.070
ID 525-40: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ nan, -1.790, 0.000, 0.000
ID 526-43: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.817, -5.398, 0.005, 0.157 18.319,  0.936,  0.776, -6.1, 14.0s
ID 527-45: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.555, -5.173, 0.003, 0.146
ID 528-47: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.463, -5.548, 0.038, 0.319
ID 529-48: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.463, -5.566, 0.042, 0.164
ID 530-49: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.495, -5.418, 0.000, 0.166
ID 531-50: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.655, -5.776, 0.024, 0.262
ID 532-52: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.495, -5.347, 0.034, 0.301
ID 533-53: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ nan, -1.790, 0.000, 0.000
ID 534-54: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.424, -5.437, 0.001, 0.071
  Refinement failed; continuing search without refined metrics.
ID 535-62: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.804, -5.465, 0.033, 0.098 [refine-failed]
ID 536-65: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.470, -5.348, 0.085, 0.129
ID 537-69: * 16  17   31 Pmn21          1.32 2a 4b 2a 2a 4b 2a ,  vol=151.0 Å³ 0.417, -5.590, 0.000, 0.096

[Pair 24/877] vol=302.0 Å³, spg=47, dims=  11.327     5.162     5.165: 1 WP choices.
WP #1: spg=47, count=1, dof=10, n_wps=12, wyckoff=[['2s', '1g'], ['4v', '4u', '2p', '2m'], ['2t', '2q', '1f', '1c'], ['2r', '1b']]
ID 538-29: * 24  13   47 Pmmm           0.99 2s 1g 4v 4u 2p 2m 2t 2q 1f 1c 2r 1b ,  vol=302.0 Å³ 0.203, -4.637, 0.026, 0.089

[Pair 25/877] vol=75.5 Å³, spg=99, dims=   3.651     5.665: 5 WP choices.
WP #1: spg=99, count=1, dof=8, n_wps=8, wyckoff=[['1a'], ['1b', '1b', '1b', '1b'], ['1a', '1a'], ['1a']]
ID 539-13: *  8  10   99 P4mm           1.32 1a 1b 1b 1b 1b 1a 1a 1a ,  vol=75.5 Å³ 0.540, -5.145, 0.107, 0.089
ID 540-24: *  8  10   99 P4mm           1.32 1a 1b 1b 1b 1b 1a 1a 1a ,  vol=75.5 Å³ 0.562, -4.598, 0.024, 0.241
ID 541-26: *  8  10   99 P4mm           1.32 1a 1b 1b 1b 1b 1a 1a 1a ,  vol=75.5 Å³ 0.538, -5.139, 0.107, 0.229
WP #2: spg=99, count=1, dof=7, n_wps=7, wyckoff=[['1b'], ['2c', '1b', '1a'], ['1b', '1a'], ['1a']]
ID 542-11: *  8   9   99 P4mm           1.32 1b 2c 1b 1a 1b 1a 1a ,  vol=75.5 Å³ 0.556, -3.495, 0.035, 0.061
ID 543-16: *  8   9   99 P4mm           1.32 1b 2c 1b 1a 1b 1a 1a ,  vol=75.5 Å³ 0.734, -4.479, 0.048, 0.099
ID 544-18: *  8   9   99 P4mm           1.32 1b 2c 1b 1a 1b 1a 1a ,  vol=75.5 Å³ 0.319, -4.485, 0.032, 0.078
ID 545-23: *  8   9   99 P4mm           1.32 1b 2c 1b 1a 1b 1a 1a ,  vol=75.5 Å³ 0.675, -4.639, 0.009, 0.067
ID 546-31: *  8   9   99 P4mm           1.32 1b 2c 1b 1a 1b 1a 1a ,  vol=75.5 Å³ 0.728, -4.570, 0.050, 0.271
WP #3: spg=99, count=2, dof=7, n_wps=7, wyckoff=[['1a'], ['1b', '1b', '1a', '1a'], ['2c'], ['1b']]