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CH4N2O_113

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCH4N2O
Crystal Systemtetragonal
Input SG113
Solved SG19
R20.5096
Chi24.0109
Rwp/Wr54.4692
Statusbest_result
Valid Structures422
Candidates403
Total Timen/a
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Search Details

Phase 1 SGs129
Phase 2 Pairs126
Refined Structures61
Refine Failures18
Log Preview

ID 344-110: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.678, -5.719, 0.002, 0.109
ID 345-112: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.768, -5.016, 0.003, 0.209
ID 346-113: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.572, -5.531, 0.004, 0.133
ID 347-115: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.486, -5.554, 0.004, 0.399
ID 348-116: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.600, -5.787, 0.029, 0.094
ID 349-117: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.635, -5.285, 0.023, 0.099
ID 350-118: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.318, -5.338, 0.001, 0.084
ID 351-121: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.760, -5.199, 0.007, 0.079
ID 352-122: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.641, -6.041, 0.011, 0.336
ID 353-123: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.554, -5.958, 0.008, 0.087
ID 354-125: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.486, -5.224, 0.012, 0.089
ID 355-126: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.653, -5.419, 0.011, 0.091
ID 356-127: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.696, -5.541, 0.012, 0.171
ID 357-128: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.600, -5.347, 0.005, 0.134
ID 358-132: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.794, -5.409, 0.021, 0.078 65.616,  0.288,  5.821, -27.0, 12.7s
ID 359-133: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.598, -5.556, 0.009, 0.411
ID 360-134: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.774, -5.399, 0.022, 0.087
ID 361-135: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.567, -5.612, 0.029, 0.174
ID 362-136: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.693, -6.029, 0.008, 0.091
ID 363-139: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.513, -5.370, 0.013, 0.084
ID 364-142: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.808, -5.812, 0.019, 0.093 71.498,  0.155,  6.911, -29.7, 29.7s
ID 365-143: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.620, -5.637, 0.002, 0.077
ID 366-144: * 32  27   19 P212121        1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.685, -5.689, 0.010, 0.204
Metrics: Wr=54.4692, R2=0.5096, Chi2=4.0109, score=-21.8255, accepted=False, E=-6.0388, dE=0.0210

Final refinement results: Wr=54.4692, R2=0.5096, Chi2=4.0109
Best structure saved to 0510/cifs/Match_CH4N2O_19.cif

[Pair 17/126] vol=300.0 Å³, spg=25, dims=   7.983     4.706     7.986: 1 WP choices.
WP #1: spg=25, count=1, dof=24, n_wps=18, wyckoff=[['1c', '1b', '1b'], ['2h', '2h', '2h', '2g', '2g', '2g'], ['1d', '1d', '1d', '1a', '1a', '1a'], ['1c', '1c', '1b']]

[Pair 18/126] vol=300.0 Å³, spg=60, dims=   7.983     7.986     4.706: 2 WP choices.
WP #1: spg=60, count=5, dof=11, n_wps=5, wyckoff=[['4c'], ['8d', '8d'], ['8d'], ['4c']]
ID 367-3: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.577, -5.862, 0.014, 0.078
ID 368-4: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.760, -5.816, 0.019, 0.082 20.977,  0.927,  0.595, -7.1, 11.8s
ID 369-5: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.359, -5.210, 0.026, 0.119
ID 370-9: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.579, -5.803, 0.014, 0.095
ID 371-12: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.775, -5.112, 0.006, 0.097
ID 372-14: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.307, -5.958, 0.026, 0.074
ID 373-17: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.683, -5.769, 0.028, 0.066
ID 374-18: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.299, -5.818, 0.042, 0.082
ID 375-24: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.513, -5.026, 0.045, 0.148
ID 376-26: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.434, -5.391, 0.022, 0.076
ID 377-27: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.700, -5.019, 0.007, 0.075
ID 378-28: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.766, -5.814, 0.022, 0.072 17.904,  0.947,  0.433, -5.8, 18.2s
ID 379-30: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.434, -6.001, 0.004, 0.099
  Refinement failed; continuing search without refined metrics.
ID 380-31: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.785, -5.488, 0.020, 0.090 [refine-failed]
ID 381-32: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.797, -5.104, 0.008, 0.227 17.963,  0.947,  0.436, -5.9, 10.8s
ID 382-33: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.770, -5.393, 0.014, 0.153
ID 383-37: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.725, -5.788, 0.025, 0.263 57.684,  0.450,  4.498, -23.3, 6.6s
ID 384-38: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.459, -5.796, 0.018, 0.083
ID 385-39: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.738, -5.487, 0.009, 0.099
ID 386-40: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.507, -5.832, 0.009, 0.096
ID 387-42: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.551, -5.301, 0.019, 0.083
ID 388-44: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.659, -5.028, 0.001, 0.077
ID 389-47: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.709, -5.012, 0.016, 0.176
ID 390-48: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.517, -5.863, 0.008, 0.085
ID 391-49: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.639, -5.136, 0.027, 0.096
ID 392-52: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.682, -5.799, 0.029, 0.071
ID 393-55: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.783, -5.328, 0.041, 0.080 17.559,  0.949,  0.417, -5.7, 14.2s
ID 394-56: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.398, -5.369, 0.018, 0.189
ID 395-57: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.754, -5.183, 0.008, 0.099
ID 396-58: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.419, -6.010, 0.008, 0.074
ID 397-59: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.318, -4.588, 0.105, 0.254
ID 398-60: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.704, -5.858, 0.008, 0.086 54.161,  0.515,  3.966, -21.7, 4.3s
ID 399-64: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.406, -4.961, 0.028, 0.088
ID 400-68: * 32  14   60 Pbcn           1.33 4c 8d 8d 8d 4c ,  vol=300.0 Å³ 0.502, -5.956, 0.021, 0.188
WP #2: spg=60, count=1, dof=9, n_wps=6, wyckoff=[['4c'], ['8d', '8d'], ['4c', '4b'], ['4c']]
  Refinement failed; continuing search without refined metrics.
ID 401-3: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.791, -5.824, 0.001, 0.047 [refine-failed]
ID 402-10: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.792, -5.147, 0.005, 0.097 10.311,  0.982,  0.144, -2.7, 51.1s
ID 403-11: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.780, -5.017, 0.001, 0.075
ID 404-17: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.657, -4.847, 0.002, 0.078
ID 405-20: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.758, -5.088, 0.081, 0.097
ID 406-25: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.746, -5.308, 0.027, 0.097
ID 407-26: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.759, -5.509, 0.083, 0.093
  Refinement failed; continuing search without refined metrics.
ID 408-30: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.803, -5.010, 0.018, 0.217 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 409-37: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.802, -5.756, 0.030, 0.099 [refine-failed]
ID 410-38: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.776, -5.023, 0.012, 0.098
ID 411-39: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.766, -4.934, 0.054, 0.086
  Refinement failed; continuing search without refined metrics.
ID 412-40: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.803, -5.211, 0.019, 0.062 [refine-failed]
ID 413-41: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.821, -5.038, 0.032, 0.379  9.293,  0.986,  0.117, -2.3, 36.9s
ID 414-47: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.535, -5.054, 0.026, 0.072
ID 415-48: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.706, -4.636, 0.153, 0.094
  Refinement failed; continuing search without refined metrics.
ID 416-49: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.784, -5.184, 0.058, 0.065 [refine-failed]
ID 417-55: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.757, -4.972, 0.074, 0.082
ID 418-56: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.687, -5.090, 0.014, 0.224
ID 419-57: * 32  12   60 Pbcn           1.33 4c 8d 8d 4c 4b 4c ,  vol=300.0 Å³ 0.758, -5.198, 0.014, 0.092

[Pair 19/126] vol=300.0 Å³, spg=36, dims=   7.983     7.986     4.706: 2 WP choices.
WP #1: spg=36, count=2, dof=16, n_wps=8, wyckoff=[['4a'], ['4a', '4a', '4a', '4a'], ['4a', '4a'], ['4a']]
ID 420-27: * 32  19   36 Cmc21          1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.759, -5.379, 0.057, 0.077
  Refinement failed; continuing search without refined metrics.
ID 421-31: * 32  19   36 Cmc21          1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.786, -4.920, 0.101, 0.094 [refine-failed]
ID 422-46: * 32  19   36 Cmc21          1.33 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.0 Å³ 0.762, -5.453, 0.070, 0.085