Back to search page
As2Ba_7

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaAs2Ba
Crystal Systemmonoclinic
Input SG7
Solved SG57
R20.493
Chi211.0702
Rwp/Wr68.8088
Statusbest_result
Valid Structures475
Candidates14
Total Time9h 15m 30.7s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs29
Phase 2 Pairs10
Refined Structures225
Refine Failures203
More than one attempt reached and Stop further generation.
Log Preview

ID 418-90: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.901, -4.201, 0.019, 0.074 [refine-failed]
ID 419-94: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.813, -4.205, 0.018, 0.087 79.640,  0.321, 14.829, -34.3, 22.7s
ID 420-95: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.795, -4.255, 0.022, 0.067 85.515,  0.217, 17.098, -37.3, 9.7s
ID 421-96: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.848, -4.261, 0.010, 0.078 85.264,  0.222, 16.998, -37.2, 24.8s
ID 422-97: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.794, -4.263, 0.009, 0.416 87.009,  0.189, 17.701, -38.1, 28.4s
ID 423-101: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.806, -4.187, 0.020, 0.198 83.574,  0.252, 16.331, -36.3, 47.2s
  Refinement failed; continuing search without refined metrics.
ID 424-104: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.816, -4.299, 0.025, 0.076 [refine-failed]
ID 425-107: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.737, -4.243, 0.025, 0.087 91.802,  0.098, 19.705, -40.5, 19.9s
  Refinement failed; continuing search without refined metrics.
ID 426-109: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.809, -4.287, 0.019, 0.093 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 427-110: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.800, -4.233, 0.024, 0.058 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 428-111: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.774, -4.223, 0.026, 0.071 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 429-112: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.758, -4.096, 0.026, 0.080 [refine-failed]
ID 430-116: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.900, -4.269, 0.009, 0.098 65.765,  0.537, 10.112, -27.5, 19.1s
ID 431-118: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.800, -4.273, 0.014, 0.071 82.050,  0.279, 15.741, -35.5, 43.5s
ID 432-119: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.912, -4.344, 0.011, 0.081 57.916,  0.641,  7.843, -23.8, 35.5s
ID 433-120: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.841, -4.241, 0.011, 0.094 76.594,  0.372, 13.717, -32.8, 31.1s
ID 434-121: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.843, -4.266, 0.009, 0.066 81.229,  0.293, 15.427, -35.1, 13.5s
ID 435-129: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.802, -4.183, 0.010, 0.046 83.103,  0.260, 16.147, -36.1, 23.0s
ID 436-131: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.860, -4.296, 0.004, 0.172 85.497,  0.217, 17.091, -37.3, 15.8s
  Refinement failed; continuing search without refined metrics.
ID 437-132: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.894, -4.149, 0.027, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 438-140: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.742, -4.054, 0.014, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 439-142: * 36  17   57 Pbcm           5.16 8e 8e 4d 4d 8e 4c ,  vol=1109.2 Å³ 0.823, -4.259, 0.015, 0.074 [refine-failed]
Metrics: Wr=68.8088, R2=0.4930, Chi2=11.0702, score=-28.9981, accepted=False, E=-4.3756, dE=0.0769

Final refinement results: Wr=68.8088, R2=0.4930, Chi2=11.0702
Best structure saved to 0518/cifs/Match_As2Ba_57.cif

[Pair 8/10] vol=1109.2 Å³, spg=51, dims=  10.563    12.779     8.217: 1 WP choices.
WP #1: spg=51, count=1, dof=14, n_wps=8, wyckoff=[['8l', '4k', '4i', '4h', '2f', '2b'], ['8l', '4j']]
ID 440-10: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.650, -4.021, 0.020, 0.077
ID 441-11: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.806, -4.029, 0.028, 0.095 83.352,  0.256, 16.244, -36.2, 23.6s
  Refinement failed; continuing search without refined metrics.
ID 442-22: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.738, -4.082, 0.024, 0.092 [refine-failed]
ID 443-24: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.733, -3.788, 0.040, 0.090
  Refinement failed; continuing search without refined metrics.
ID 444-46: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.743, -4.040, 0.013, 0.068 [refine-failed]
ID 445-72: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.704, -3.906, 0.044, 0.073
ID 446-78: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.686, -4.043, 0.022, 0.079
ID 447-88: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.647, -3.875, 0.042, 0.085
ID 448-91: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.672, -3.915, 0.025, 0.078
  Refinement failed; continuing search without refined metrics.
ID 449-97: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.753, -4.047, 0.018, 0.092 [refine-failed]
ID 450-106: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.666, -3.874, 0.035, 0.072
ID 451-118: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.767, -4.126, 0.034, 0.063 86.818,  0.193, 17.623, -38.0, 30.4s
ID 452-121: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.693, -4.015, 0.023, 0.064
ID 453-129: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.768, -4.065, 0.021, 0.072 91.694,  0.100, 19.659, -40.5, 53.7s

[Pair 9/10] vol=1109.2 Å³, spg=51, dims=   8.217    10.563    12.779: 1 WP choices.
WP #1: spg=51, count=1, dof=14, n_wps=8, wyckoff=[['8l', '4k', '4i', '4h', '2f', '2b'], ['8l', '4j']]
ID 454-10: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.735, -3.897, 0.019, 0.083
  Refinement failed; continuing search without refined metrics.
ID 455-26: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.716, -4.092, 0.032, 0.078 [refine-failed]
ID 456-42: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.666, -3.844, 0.024, 0.073
  Refinement failed; continuing search without refined metrics.
ID 457-70: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.782, -3.855, 0.038, 0.099 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 458-84: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.745, -4.071, 0.037, 0.067 [refine-failed]
ID 459-90: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.733, -3.897, 0.018, 0.090
  Refinement failed; continuing search without refined metrics.
ID 460-97: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.704, -4.044, 0.025, 0.083 [refine-failed]
ID 461-127: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.644, -4.071, 0.022, 0.082
ID 462-144: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.611, -3.984, 0.031, 0.082

[Pair 10/10] vol=1109.2 Å³, spg=51, dims=  10.563     8.217    12.779: 1 WP choices.
WP #1: spg=51, count=1, dof=14, n_wps=8, wyckoff=[['8l', '4k', '4i', '4h', '2f', '2b'], ['8l', '4j']]
  Refinement failed; continuing search without refined metrics.
ID 463-7: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.783, -4.012, 0.016, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 464-10: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.769, -3.999, 0.034, 0.098 [refine-failed]
ID 465-11: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.771, -4.089, 0.015, 0.041 91.625,  0.101, 19.629, -40.4, 46.3s
ID 466-24: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.727, -3.983, 0.026, 0.061 95.227,  0.029, 21.203, -42.3, 13.3s
  Refinement failed; continuing search without refined metrics.
ID 467-30: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.785, -4.060, 0.020, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 468-60: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.833, -4.048, 0.024, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 469-72: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.775, -4.012, 0.015, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 470-74: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.805, -3.824, 0.031, 0.084 [refine-failed]
ID 471-84: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.638, -3.809, 0.032, 0.080
ID 472-88: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.823, -4.121, 0.018, 0.080 94.848,  0.037, 21.034, -42.1, 57.3s
ID 473-91: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.776, -3.843, 0.023, 0.086
ID 474-97: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.721, -3.887, 0.028, 0.086
  Refinement failed; continuing search without refined metrics.
ID 475-121: * 36  17   51 Pmma           5.16 8l 4k 4i 4h 2f 2b 8l 4j ,  vol=1109.2 Å³ 0.793, -3.730, 0.037, 0.084 [refine-failed]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 20.8s
  2) Structure inference: 9h 8m 10.0s
  Total: 9h 15m 30.7s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -23.8493