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As3Ni5Sr_63

Solved Structure

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Energy-R2 Fit

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FormulaAs3Ni5Sr
Crystal Systemorthorhombic
Input SG63
Solved SG15
R20.9982
Chi20.0547
Rwp/Wr4.0209
Statusaccepted
Valid Structures322
Candidates84
Total Time4h 48m 03.8s
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Search Details

Phase 1 SGs52
Phase 2 Pairs26
Refined Structures212
Refine Failures54
Reached maximum structure limit and Stop further generation.
Log Preview

ID 267-35: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.854, -5.433, 0.009, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 268-36: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.982, -5.474, 0.006, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 269-37: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.982, -5.474, 0.005, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 270-38: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.899, -2.705, 0.005, 0.198 [refine-failed]
ID 271-39: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.834, -4.928, 0.072, 0.088 79.082,  0.318, 21.147, -35.4, 26.3s
ID 272-41: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.673, -5.334, 0.014, 0.076
  Refinement failed; continuing search without refined metrics.
ID 273-42: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.727, -5.122, 0.053, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 274-43: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.777, -5.202, 0.027, 0.083 [refine-failed]
ID 275-44: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.754, -4.692, 0.120, 0.082
ID 276-46: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.722, -5.122, 0.055, 0.086 81.195,  0.281, 22.292, -36.5, 21.0s
ID 277-47: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.681, -5.333, 0.014, 0.093
  Refinement failed; continuing search without refined metrics.
ID 278-48: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.858, -5.433, 0.009, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 279-49: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.851, -5.057, 0.031, 0.095 [refine-failed]
ID 280-50: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.786, -4.907, 0.090, 0.086 81.707,  0.272, 22.574, -36.8, 20.9s
ID 281-53: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.667, -5.334, 0.014, 0.065
ID 282-54: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.715, -4.949, 0.045, 0.081
ID 283-56: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.688, -5.041, 0.065, 0.077
  Refinement failed; continuing search without refined metrics.
ID 284-57: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.984, -5.475, 0.006, 0.073 [refine-failed]
ID 285-59: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.835, -4.824, 0.071, 0.093 78.302,  0.332, 20.731, -35.0, 25.0s
ID 286-60: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.756, -5.111, 0.064, 0.091 79.239,  0.315, 21.231, -35.5, 52.6s
ID 287-61: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.761, -4.825, 0.084, 0.095
  Refinement failed; continuing search without refined metrics.
ID 288-62: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.853, -5.157, 0.064, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 289-64: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.983, -5.469, 0.003, 0.154 [refine-failed]
ID 290-65: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.669, -5.073, 0.038, 0.092
  Refinement failed; continuing search without refined metrics.
ID 291-66: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.984, -5.475, 0.005, 0.078 [refine-failed]
ID 292-68: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.782, -5.266, 0.034, 0.067 78.502,  0.328, 20.837, -35.1, 27.1s
ID 293-70: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.769, -5.112, 0.061, 0.069 80.405,  0.295, 21.860, -36.1, 34.5s
ID 294-71: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.768, -4.921, 0.056, 0.074
ID 295-73: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.688, -5.041, 0.066, 0.091
ID 296-75: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.788, -5.065, 0.074, 0.059 75.949,  0.371, 19.504, -33.7, 56.2s
  Refinement failed; continuing search without refined metrics.
ID 297-76: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.792, -5.202, 0.026, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 298-79: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.834, -5.086, 0.055, 0.095 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 299-80: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.985, -5.475, 0.005, 0.048 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 300-82: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.847, -5.086, 0.052, 0.054 [refine-failed]
ID 301-84: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.748, -4.796, 0.100, 0.077
  Refinement failed; continuing search without refined metrics.
ID 302-87: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.856, -5.433, 0.009, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 303-88: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.757, -5.193, 0.018, 0.081 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 304-91: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.914, -5.250, 0.024, 0.085 [refine-failed]
ID 305-95: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.588, -4.944, 0.084, 0.062
  Refinement failed; continuing search without refined metrics.
ID 306-96: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.765, -5.193, 0.018, 0.097 [refine-failed]
ID 307-97: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.662, -5.016, 0.044, 0.483
  Refinement failed; continuing search without refined metrics.
ID 308-98: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.983, -5.475, 0.006, 0.061 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 309-100: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.873, -4.723, 0.119, 0.084 [refine-failed]
ID 310-102: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.606, -3.434, 0.034, 0.086
ID 311-104: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.763, -5.195, 0.028, 0.085 80.618,  0.291, 21.976, -36.2, 34.4s
ID 312-105: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.857, -5.432, 0.009, 0.076 77.118,  0.352, 20.109, -34.3, 15.1s [best-energy-ok]
ID 313-107: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.970, -5.469, 0.006, 0.200  4.021,  0.998,  0.055, -0.1, 13.1s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 314-108: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.839, -5.234, 0.041, 0.056 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 315-109: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.762, -5.112, 0.062, 0.097 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 316-111: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.984, -5.475, 0.005, 0.067 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 317-112: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.839, -5.234, 0.041, 0.096 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 318-113: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.824, -5.086, 0.055, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 319-114: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.855, -5.249, 0.026, 0.096 [refine-failed]
ID 320-115: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.843, -5.056, 0.034, 0.057 74.267,  0.399, 18.650, -32.8, 34.3s
  Refinement failed; continuing search without refined metrics.
ID 321-116: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.753, -5.063, 0.069, 0.081 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 322-117: * 36  15   15 C2/c           7.30 8f 4e 8f 8f 4d 4e ,  vol=551.5 Å³ 0.828, -4.986, 0.088, 0.086 [refine-failed]
Metrics: Wr=4.0209, R2=0.9982, Chi2=0.0547, score=-0.1220, accepted=True, E=-5.4692, dE=0.0057
Early stop: excellent solution found.

Final refinement results: Wr=4.0209, R2=0.9982, Chi2=0.0547
Best structure saved to 0510/cifs/Match_As3Ni5Sr_15.cif
Accepted solution: spg=15, Wr=4.0209, R2=0.9982, Chi2=0.0547, score=-0.1220, E=-5.4692, dE=0.0057, 
Good fit found early: spg=15, R2=0.9982, Chi2=0.0547, dE_global=0.0057. Stopping search after pair 9/26 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 38.7s
  2) Structure inference: 4h 42m 25.1s
  Total: 4h 48m 03.8s
Best solution: spg=15, Wr=4.0209, R2=0.9982, Chi2=0.0547, score=-0.1220, E=-5.4692, dE=0.0057, 
Return best result in spg=15.
Best inferred-SG score observed: -0.1220