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Cs2Se3_36

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCs2Se3
Crystal Systemorthorhombic
Input SG36
Solved SG19
R20.9895
Chi20.2511
Rwp/Wr9.9311
Statusbest_result
Valid Structures380
Candidates30
Total Time3h 17m 03.0s
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Search Details

Phase 1 SGs32
Phase 2 Pairs17
Refined Structures167
Refine Failures48
Reached maximum structure limit and Stop further generation.
Log Preview

ID 312-59: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.800, -3.170, 0.003, 0.076 91.709,  0.106, 21.416, -40.8, 59.9s
ID 313-60: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.617, -3.226, 0.007, 0.076
ID 314-61: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.981, -3.254, 0.000, 0.072  9.945,  0.989,  0.252, -2.5, 9.8s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 315-62: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.819, -3.191, 0.001, 0.080 [refine-failed]
ID 316-63: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.842, -3.191, 0.005, 0.084 91.587,  0.109, 21.359, -40.7, 56.7s
  Refinement failed; continuing search without refined metrics.
ID 317-64: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.856, -3.140, 0.007, 0.071 [refine-failed]
ID 318-65: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.852, -3.212, 0.000, 0.068 90.335,  0.133, 20.779, -40.1, 42.8s
ID 319-66: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.919, -3.189, 0.003, 0.084 86.315,  0.208, 18.971, -38.0, 12.7s
ID 320-68: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.766, -3.244, 0.002, 0.084 85.614,  0.221, 18.664, -37.6, 11.6s
ID 321-69: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.891, -3.202, 0.001, 0.077 93.442,  0.072, 22.233, -41.7, 42.2s
  Refinement failed; continuing search without refined metrics.
ID 322-70: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.820, -3.137, 0.007, 0.074 [refine-failed]
ID 323-71: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.844, -3.195, 0.003, 0.056 92.932,  0.082, 21.991, -41.4, 51.3s
ID 324-72: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.897, -3.185, 0.004, 0.058 88.813,  0.162, 20.085, -39.3, 50.2s
  Refinement failed; continuing search without refined metrics.
ID 325-73: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.819, -3.153, 0.006, 0.078 [refine-failed]
ID 326-74: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.836, -3.146, 0.013, 0.075 78.351,  0.348, 15.632, -33.9, 34.3s
  Refinement failed; continuing search without refined metrics.
ID 327-75: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.792, -3.246, 0.001, 0.080 [refine-failed]
ID 328-76: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.877, -3.154, 0.004, 0.072 92.523,  0.090, 21.798, -41.2, 52.7s
ID 329-77: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.919, -3.151, 0.001, 0.070 88.544,  0.167, 19.964, -39.2, 45.6s
ID 330-78: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.787, -3.159, 0.012, 0.064 93.489,  0.071, 22.256, -41.7, 47.5s
ID 331-79: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.877, -3.200, 0.002, 0.066 65.144,  0.549, 10.806, -27.4, 43.1s
  Refinement failed; continuing search without refined metrics.
ID 332-80: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.808, -3.219, 0.003, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 333-82: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.901, -3.208, 0.002, 0.076 [refine-failed]
ID 334-83: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.897, -3.261, 0.003, 0.061 53.905,  0.691,  7.399, -22.0, 11.5s
ID 335-85: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.829, -3.215, 0.000, 0.080 87.770,  0.181, 19.616, -38.8, 48.0s
  Refinement failed; continuing search without refined metrics.
ID 336-86: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.841, -3.235, 0.003, 0.090 [refine-failed]
ID 337-87: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.892, -3.217, 0.002, 0.061 93.392,  0.073, 22.210, -41.7, 47.6s
ID 338-88: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.882, -3.196, 0.004, 0.088 90.114,  0.137, 20.678, -40.0, 56.5s
ID 339-89: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.884, -3.187, 0.004, 0.089 59.150,  0.628,  8.909, -24.5, 11.0s
ID 340-91: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.906, -3.207, 0.005, 0.087 83.508,  0.259, 17.757, -36.6, 42.5s
ID 341-92: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.910, -3.204, 0.000, 0.068 91.805,  0.104, 21.461, -40.9, 40.3s
  Refinement failed; continuing search without refined metrics.
ID 342-93: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.873, -3.208, 0.000, 0.076 [refine-failed]
ID 343-95: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.813, -3.217, 0.003, 0.056 81.847,  0.288, 17.058, -35.7, 15.1s
ID 344-96: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.839, -3.222, 0.002, 0.083 84.042,  0.249, 17.985, -36.8, 11.1s
ID 345-97: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.813, -3.222, 0.001, 0.091 93.708,  0.067, 22.360, -41.9, 6.9s
ID 346-98: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.796, -3.178, 0.001, 0.089 90.066,  0.138, 20.656, -40.0, 36.0s
  Refinement failed; continuing search without refined metrics.
ID 347-99: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.883, -3.151, 0.004, 0.067 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 348-100: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.842, -3.221, 0.001, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 349-101: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.900, -3.194, 0.003, 0.078 [refine-failed]
ID 350-102: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.783, -3.248, 0.002, 0.077 91.295,  0.114, 21.223, -40.6, 57.4s
ID 351-103: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.868, -3.195, 0.006, 0.082 91.299,  0.114, 21.225, -40.6, 39.7s
ID 352-104: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.807, -3.237, 0.003, 0.087 86.775,  0.200, 19.174, -38.2, 32.9s
  Refinement failed; continuing search without refined metrics.
ID 353-105: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.875, -3.199, 0.003, 0.065 [refine-failed]
ID 354-106: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.866, -3.193, 0.009, 0.065 82.587,  0.275, 17.368, -36.1, 13.1s
ID 355-107: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.757, -3.087, 0.009, 0.082 83.740,  0.255, 17.856, -36.7, 13.1s
ID 356-108: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.895, -3.182, 0.002, 0.077 78.821,  0.340, 15.820, -34.2, 7.6s
ID 357-109: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.889, -3.194, 0.003, 0.060 90.870,  0.122, 21.026, -40.4, 39.4s
ID 358-110: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.830, -3.149, 0.002, 0.079 90.465,  0.130, 20.839, -40.2, 32.5s
ID 359-111: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.820, -3.205, 0.007, 0.089 92.943,  0.082, 21.996, -41.5, 48.1s
ID 360-112: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.850, -3.161, 0.007, 0.096 91.461,  0.111, 21.301, -40.7, 50.2s
ID 361-114: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.926, -3.203, 0.007, 0.074 79.067,  0.336, 15.919, -34.3, 16.2s
ID 362-115: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.868, -3.135, 0.007, 0.090 84.014,  0.250, 17.973, -36.8, 49.5s
ID 363-116: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.877, -3.193, 0.006, 0.093 70.017,  0.479, 12.483, -29.8, 11.6s
  Refinement failed; continuing search without refined metrics.
ID 364-117: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.886, -3.201, 0.004, 0.078 [refine-failed]
ID 365-118: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.894, -3.163, 0.006, 0.053 83.955,  0.251, 17.948, -36.8, 16.4s
ID 366-119: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.904, -3.138, 0.007, 0.067 75.367,  0.396, 14.464, -32.4, 8.2s
ID 367-120: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.916, -3.263, 0.002, 0.058  9.931,  0.990,  0.251, -2.5, 8.8s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 368-121: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.835, -3.149, 0.008, 0.051 [refine-failed]
ID 369-122: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.924, -3.202, 0.003, 0.089 89.362,  0.151, 20.334, -39.6, 32.9s
  Refinement failed; continuing search without refined metrics.
ID 370-123: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.781, -3.245, 0.003, 0.085 [refine-failed]
ID 371-124: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.869, -3.202, 0.004, 0.085 93.239,  0.076, 22.137, -41.6, 59.0s
ID 372-125: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.683, -3.187, 0.002, 0.080
ID 373-126: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.913, -3.201, 0.002, 0.078 80.658,  0.309, 16.566, -35.1, 7.1s
ID 374-127: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.812, -3.205, 0.001, 0.074 90.689,  0.126, 20.943, -40.3, 16.3s
ID 375-129: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.932, -3.163, 0.002, 0.080 79.558,  0.327, 16.117, -34.6, 11.4s
  Refinement failed; continuing search without refined metrics.
ID 376-130: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.840, -3.086, 0.007, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 377-131: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.819, -3.223, 0.000, 0.085 [refine-failed]
ID 378-132: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.790, -3.209, 0.001, 0.091 90.532,  0.129, 20.870, -40.2, 56.4s
ID 379-133: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.884, -3.165, 0.000, 0.082 81.344,  0.297, 16.849, -35.5, 33.5s
ID 380-135: * 20  18   19 P212121        4.09 4a 4a 4a 4a 4a ,  vol=816.4 Å³ 0.858, -3.216, 0.001, 0.068 87.046,  0.195, 19.294, -38.4, 46.9s
Metrics: Wr=9.9311, R2=0.9895, Chi2=0.2511, score=-2.5384, accepted=False, E=-3.2630, dE=0.0000

Final refinement results: Wr=9.9311, R2=0.9895, Chi2=0.2511
Best structure saved to 0510/cifs/Match_Cs2Se3_19.cif
Excellent r2 fit (not strictly accepted: R2=0.9895, Chi2=0.2511, dE_global=0.0000) for spg=19. Will finish remaining WPs for pair 7, then stop.
Stopping after pair 7/17 (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: 2m 33.1s
  2) Structure inference: 3h 14m 30.0s
  Total: 3h 17m 03.0s
No acceptance; return best result in spg=19
Best inferred-SG score observed: -2.5384