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KNp2Se6_71

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaKNp2Se6
Crystal Systemorthorhombic
Input SG71
Solved SG18
R20.9984
Chi20.0264
Rwp/Wr3.8742
Statusaccepted
Valid Structures525
Candidates153
Total Time3h 19m 53.9s
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Search Details

Phase 1 SGs45
Phase 2 Pairs65
Refined Structures212
Refine Failures12
Reached maximum structure limit and Stop further generation.
Log Preview

ID 448-39: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.778, -6.204, 0.003, 0.077 84.424,  0.243, 12.541, -35.9, 7.5s
ID 449-40: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.637, -6.086, 0.023, 0.072
ID 450-42: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.851, -6.060, 0.006, 0.096 83.239,  0.264, 12.191, -35.3, 7.6s
ID 451-43: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.990, -6.357, 0.001, 0.076  3.928,  0.998,  0.027, -0.1, 11.4s
ID 452-44: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.638, -6.111, 0.008, 0.092
ID 453-45: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.704, -6.181, 0.007, 0.074 91.262,  0.115, 14.655, -39.3, 5.0s
  Refinement failed; continuing search without refined metrics.
ID 454-46: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.774, -5.960, 0.004, 0.068 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 455-47: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.734, -6.122, 0.010, 0.093 [refine-failed]
ID 456-48: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.696, -6.190, 0.015, 0.082
ID 457-49: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.822, -6.193, 0.013, 0.093 68.953,  0.495,  8.366, -28.5, 14.6s
ID 458-50: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.725, -6.055, 0.032, 0.077 91.970,  0.101, 14.883, -39.6, 23.2s
  Refinement failed; continuing search without refined metrics.
ID 459-51: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.830, -6.055, 0.004, 0.074 [refine-failed]
ID 460-52: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.638, -5.284, 0.046, 0.073
ID 461-53: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.824, -6.196, 0.013, 0.058 71.932,  0.450,  9.104, -29.9, 11.7s
ID 462-54: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.703, -6.196, 0.009, 0.081 90.872,  0.123, 14.530, -39.1, 3.5s
ID 463-55: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.814, -6.106, 0.011, 0.158 86.061,  0.213, 13.032, -36.7, 3.4s
ID 464-56: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.591, -6.170, 0.003, 0.052
ID 465-57: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.723, -6.111, 0.003, 0.421 88.505,  0.168, 13.782, -37.9, 3.9s
ID 466-58: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.770, -6.048, 0.015, 0.087 93.252,  0.076, 15.301, -40.2, 10.2s
ID 467-60: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.706, -5.727, 0.020, 0.089
ID 468-62: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.895, -6.124, 0.004, 0.071 66.220,  0.534,  7.716, -27.2, 2.3s
ID 469-63: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.986, -6.355, 0.001, 0.098  3.874,  0.998,  0.026, -0.1, 7.7s [best-energy-ok]
ID 470-64: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.786, -6.058, 0.015, 0.075 92.619,  0.089, 15.094, -39.9, 4.4s
ID 471-65: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.620, -6.176, 0.003, 0.072
ID 472-66: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.797, -6.178, 0.017, 0.082 79.337,  0.331, 11.075, -33.5, 6.1s
ID 473-68: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.753, -6.119, 0.013, 0.053 86.905,  0.198, 13.289, -37.1, 5.9s
ID 474-69: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.873, -6.339, 0.002, 0.089 68.771,  0.498,  8.321, -28.4, 5.0s
ID 475-70: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.628, -6.097, 0.018, 0.084
  Refinement failed; continuing search without refined metrics.
ID 476-71: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.854, -5.970, 0.026, 0.071 [refine-failed]
ID 477-72: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.666, -5.787, 0.023, 0.068
ID 478-73: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.634, -6.039, 0.021, 0.079
ID 479-74: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.842, -6.329, 0.003, 0.069 68.099,  0.507,  8.160, -28.1, 56.6s
ID 480-75: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.764, -6.198, 0.009, 0.070 82.868,  0.270, 12.083, -35.2, 2.4s
ID 481-76: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.668, -6.209, 0.009, 0.097
ID 482-77: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.663, -6.181, 0.009, 0.089
ID 483-78: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.696, 2.577, 0.003, 0.235
ID 484-79: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.680, -6.049, 0.017, 0.095
ID 485-80: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.712, -6.176, 0.005, 0.073 88.530,  0.167, 13.790, -37.9, 19.7s
  Refinement failed; continuing search without refined metrics.
ID 486-82: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.860, -5.971, 0.026, 0.081 [refine-failed]
ID 487-83: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.792, -6.173, 0.006, 0.098 86.906,  0.198, 13.289, -37.1, 10.0s
  Refinement failed; continuing search without refined metrics.
ID 488-84: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.785, -5.890, 0.019, 0.091 [refine-failed]
ID 489-85: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.644, -5.652, 0.028, 0.051
ID 490-86: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.516, -4.908, 0.109, 0.091
ID 491-87: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.826, -6.325, 0.003, 0.055 70.221,  0.476,  8.676, -29.1, 35.2s
ID 492-88: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.525, -5.771, 0.018, 0.081
ID 493-89: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.771, -6.170, 0.005, 0.083 84.211,  0.247, 12.478, -35.8, 2.4s
ID 494-90: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.715, -6.093, 0.020, 0.080 92.476,  0.091, 15.047, -39.9, 3.7s
ID 495-91: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.686, -6.183, 0.015, 0.084
ID 496-92: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.567, -5.776, 0.019, 0.061
ID 497-93: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.804, -6.130, 0.003, 0.082 85.371,  0.226, 12.824, -36.4, 3.5s
ID 498-94: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.737, -6.059, 0.010, 0.084 93.721,  0.067, 15.455, -40.5, 2.4s
ID 499-95: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.990, -6.356, 0.001, 0.087  3.952,  0.998,  0.027, -0.1, 7.5s
ID 500-96: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.593, -4.942, 0.039, 0.202
ID 501-97: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.680, -6.180, 0.007, 0.096
  Refinement failed; continuing search without refined metrics.
ID 502-98: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.790, -5.961, 0.014, 0.069 [refine-failed]
ID 503-99: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.844, -6.172, 0.013, 0.078 75.742,  0.391, 10.094, -31.7, 11.7s
ID 504-100: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.856, -6.328, 0.001, 0.081 71.087,  0.463,  8.891, -29.5, 4.1s
ID 505-101: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.687, -6.151, 0.008, 0.089
ID 506-102: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.736, -6.110, 0.007, 0.089 90.327,  0.133, 14.356, -38.8, 10.3s
ID 507-103: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.678, -6.141, 0.005, 0.091
ID 508-104: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.816, -6.207, 0.005, 0.082 82.985,  0.268, 12.117, -35.2, 2.5s
ID 509-106: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.742, -6.163, 0.003, 0.076 84.491,  0.242, 12.561, -35.9, 11.0s
ID 510-107: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.725, -6.172, 0.004, 0.068 90.689,  0.126, 14.471, -39.0, 6.4s
ID 511-108: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.821, -6.198, 0.012, 0.076 70.629,  0.470,  8.777, -29.3, 10.9s
ID 512-109: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.762, -6.156, 0.014, 0.091 90.784,  0.124, 14.501, -39.0, 2.7s
ID 513-111: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.689, -5.272, 0.043, 0.076
ID 514-112: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.983, -6.341, 0.000, 0.207  4.011,  0.998,  0.028, -0.1, 7.3s
ID 515-114: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.593, -5.811, 0.037, 0.079
ID 516-115: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.709, -6.056, 0.017, 0.063 90.614,  0.128, 14.447, -38.9, 30.0s
ID 517-116: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.803, -6.112, 0.005, 0.193 84.213,  0.247, 12.478, -35.8, 3.5s
ID 518-117: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.660, -6.070, 0.014, 0.092
ID 519-118: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.793, -6.117, 0.009, 0.090 80.314,  0.315, 11.349, -33.9, 7.6s
ID 520-119: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.785, -6.068, 0.011, 0.065 84.905,  0.234, 12.684, -36.1, 10.9s
ID 521-120: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.753, -6.126, 0.004, 0.071 85.335,  0.226, 12.813, -36.4, 3.4s
ID 522-121: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.784, -5.973, 0.018, 0.081 73.353,  0.428,  9.467, -30.6, 50.0s
ID 523-122: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.669, -5.784, 0.025, 0.077
ID 524-123: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.731, -6.049, 0.013, 0.062 92.948,  0.082, 15.201, -40.1, 40.5s
ID 525-124: * 18  16   18 P21212         6.62 2a 4c 4c 4c 4c ,  vol=494.9 Å³ 0.954, -6.352, 0.001, 0.076  9.488,  0.990,  0.158, -2.3, 5.9s
Metrics: Wr=3.8742, R2=0.9984, Chi2=0.0264, score=-0.0573, accepted=True, E=-6.3554, dE=0.0013
Early stop: excellent solution found.

Final refinement results: Wr=3.8742, R2=0.9984, Chi2=0.0264
Best structure saved to 0510/cifs/Match_KNp2Se6_18.cif
Accepted solution: spg=18, Wr=3.8742, R2=0.9984, Chi2=0.0264, score=-0.0573, E=-6.3554, dE=0.0013, 
Good fit found early: spg=18, R2=0.9984, Chi2=0.0264, dE_global=0.0013. Stopping search after pair 21/65 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 13.8s
  2) Structure inference: 3h 11m 40.1s
  Total: 3h 19m 53.9s
Best solution: spg=18, Wr=3.8742, R2=0.9984, Chi2=0.0264, score=-0.0573, E=-6.3554, dE=0.0013, 
Return best result in spg=18.
Best inferred-SG score observed: -0.0573