Back to search page
As2BaGe2_105

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

FormulaAs2BaGe2
Crystal Systemtetragonal
Input SG105
Solved SG105
R20.9981
Chi20.0224
Rwp/Wr4.3055
Statusaccepted
Valid Structures752
Candidates126
Total Time5h 44m 07.7s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs83
Phase 2 Pairs53
Refined Structures259
Refine Failures63
Reached maximum structure limit and Stop further generation.
Log Preview

ID 674-111: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.400, -3.927, 0.051, 0.084
ID 675-112: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.403, -3.945, 0.048, 0.082
ID 676-115: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.392, -3.940, 0.049, 0.064
ID 677-116: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.387, -4.079, 0.034, 0.043
ID 678-118: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.390, -4.067, 0.032, 0.076
ID 679-121: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.375, -4.079, 0.034, 0.086
ID 680-123: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.342, -3.819, 0.064, 0.060
ID 681-125: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.391, -4.067, 0.032, 0.073
ID 682-126: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.470, -3.726, 0.087, 0.077
ID 683-130: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.392, -3.873, 0.051, 0.085
ID 684-135: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.454, -3.792, 0.072, 0.087
ID 685-136: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.366, -3.881, 0.052, 0.093
ID 686-138: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.376, -3.955, 0.049, 0.071
ID 687-143: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.392, -4.071, 0.033, 0.088
ID 688-146: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.378, -3.872, 0.051, 0.065
ID 689-147: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.364, -4.048, 0.032, 0.091
ID 690-149: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ 0.394, -4.105, 0.033, 0.077
ID 691-151: * 20  23   26 Pmc21          5.17 2b 2b 2a 2a 2b 2a 2b 2b 2a 2a ,  vol=555.5 Å³ nan, -1.030, 0.000, 0.000

[Pair 14/53] vol=555.3 Å³, spg=105, dims=   7.937     8.815: 2 WP choices.
WP #1: spg=105, count=2, dof=9, n_wps=5, wyckoff=[['4e', '4e'], ['2c', '2a'], ['8f']]
ID 692-3: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.987, -4.337, 0.004, 0.088  4.550,  0.998,  0.025, -0.3, 4.8s
ID 693-4: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.890, -4.357, 0.002, 0.077 55.668,  0.676,  3.751, -22.0, 5.1s
ID 694-5: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.924, -4.358, 0.001, 0.065  7.265,  0.994,  0.064, -1.4, 4.4s
ID 695-7: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.874, -4.355, 0.002, 0.076 59.329,  0.632,  4.260, -23.6, 3.2s
ID 696-8: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.822, -4.434, 0.004, 0.099 70.785,  0.477,  6.064, -28.8, 2.8s
ID 697-9: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.815, -4.434, 0.005, 0.053 74.508,  0.420,  6.719, -30.5, 3.1s
ID 698-12: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.806, -4.434, 0.004, 0.069 75.639,  0.402,  6.924, -31.0, 3.0s
ID 699-14: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.978, -4.333, 0.003, 0.100  5.524,  0.997,  0.037, -0.7, 5.0s
ID 700-17: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.869, -4.355, 0.002, 0.079 61.232,  0.608,  4.538, -24.5, 3.1s
ID 701-19: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.976, -4.347, 0.002, 0.080  4.545,  0.998,  0.025, -0.3, 5.9s
ID 702-22: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.940, -4.356, 0.001, 0.079  4.554,  0.998,  0.025, -0.3, 5.8s
ID 703-23: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.970, -4.350, 0.002, 0.078  4.625,  0.998,  0.026, -0.4, 5.4s
ID 704-24: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.816, -4.434, 0.003, 0.094 74.285,  0.424,  6.679, -30.4, 4.9s
ID 705-28: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.882, -4.356, 0.001, 0.080 54.005,  0.695,  3.530, -21.3, 2.9s
ID 706-31: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.935, -4.240, 0.017, 0.076  5.115,  0.997,  0.032, -0.6, 27.4s
ID 707-32: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.711, -4.385, 0.001, 0.086 85.331,  0.240,  8.813, -35.5, 2.3s
ID 708-33: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.828, -4.434, 0.004, 0.079 69.332,  0.498,  5.818, -28.1, 25.4s
ID 709-38: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.820, -4.434, 0.003, 0.078 70.434,  0.482,  6.004, -28.7, 37.7s
ID 710-40: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.961, -4.353, 0.002, 0.089  5.422,  0.997,  0.036, -0.7, 4.6s
ID 711-43: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.703, -4.383, 0.000, 0.092 85.011,  0.245,  8.747, -35.4, 1.6s
ID 712-45: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.983, -4.336, 0.003, 0.088  5.113,  0.997,  0.032, -0.6, 5.5s
ID 713-49: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.982, -4.332, 0.005, 0.082  5.115,  0.997,  0.032, -0.6, 5.2s
ID 714-51: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.983, -4.336, 0.003, 0.083  5.111,  0.997,  0.032, -0.6, 5.5s
ID 715-52: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.882, -4.356, 0.002, 0.082 54.159,  0.694,  3.550, -21.3, 2.6s
ID 716-55: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.928, -4.241, 0.018, 0.078  5.501,  0.997,  0.037, -0.7, 34.2s
ID 717-57: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.819, -4.434, 0.002, 0.091 73.752,  0.432,  6.583, -30.2, 3.0s
ID 718-59: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.813, -4.434, 0.004, 0.064 71.831,  0.461,  6.245, -29.3, 13.8s
ID 719-60: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.956, -4.353, 0.002, 0.074  4.621,  0.998,  0.026, -0.4, 5.7s
ID 720-62: * 20  11  105 P42mc          5.17 4e 4e 2c 2a 8f ,  vol=555.3 Å³ 0.833, -4.434, 0.002, 0.094 71.958,  0.459,  6.267, -29.3, 15.2s
WP #2: spg=105, count=2, dof=9, n_wps=5, wyckoff=[['8f'], ['2c', '2a'], ['4e', '4e']]
ID 721-3: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.986, -4.626, 0.004, 0.079  4.321,  0.998,  0.023, -0.2, 11.2s [best-energy-ok]
ID 722-4: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.987, -4.626, 0.004, 0.079  5.470,  0.997,  0.036, -0.7, 5.1s
ID 723-5: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.911, -4.482, 0.003, 0.176 53.388,  0.702,  3.450, -21.0, 7.6s
ID 724-8: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.988, -4.626, 0.004, 0.084  5.469,  0.997,  0.036, -0.7, 5.2s
ID 725-9: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.988, -4.626, 0.004, 0.072  5.463,  0.997,  0.036, -0.7, 5.2s
ID 726-11: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.988, -4.625, 0.003, 0.097  4.422,  0.998,  0.024, -0.3, 5.5s
ID 727-13: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.986, -4.626, 0.004, 0.091  4.306,  0.998,  0.022, -0.2, 5.0s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 728-17: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.913, -4.483, 0.002, 0.082 [refine-failed]
ID 729-21: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.988, -4.626, 0.003, 0.076  4.941,  0.997,  0.030, -0.5, 11.3s
  Refinement failed; continuing search without refined metrics.
ID 730-22: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.838, -4.168, 0.046, 0.093 [refine-failed]
ID 731-23: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.988, -4.626, 0.004, 0.071  5.464,  0.997,  0.036, -0.7, 10.9s
ID 732-28: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.987, -4.623, 0.003, 0.089  4.932,  0.997,  0.029, -0.5, 5.5s
ID 733-29: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.868, -4.483, 0.002, 0.067 64.634,  0.564,  5.056, -26.0, 43.1s
ID 734-30: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.866, -4.483, 0.001, 0.068 65.090,  0.558,  5.128, -26.2, 34.1s
ID 735-31: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.875, -4.483, 0.001, 0.084 58.927,  0.637,  4.203, -23.5, 55.7s
ID 736-32: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.856, -4.483, 0.001, 0.100 62.501,  0.592,  4.728, -25.1, 13.5s
ID 737-33: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.919, -4.482, 0.003, 0.077 23.355,  0.943,  0.660, -8.1, 53.3s
ID 738-36: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.875, -4.484, 0.002, 0.059 58.487,  0.643,  4.140, -23.3, 15.9s
ID 739-37: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.988, -4.626, 0.003, 0.050  4.933,  0.997,  0.029, -0.5, 5.6s
ID 740-38: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.988, -4.626, 0.004, 0.088  4.949,  0.997,  0.030, -0.5, 5.1s
ID 741-45: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.914, -4.483, 0.002, 0.086 20.077,  0.958,  0.488, -6.7, 28.6s
ID 742-47: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.987, -4.625, 0.004, 0.083  5.474,  0.997,  0.036, -0.7, 5.7s
ID 743-49: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.759, -4.465, 0.001, 0.200 78.975,  0.349,  7.549, -32.6, 15.6s
ID 744-51: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.860, -4.482, 0.001, 0.096 61.624,  0.603,  4.596, -24.7, 35.4s
ID 745-55: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.882, -4.483, 0.002, 0.086 56.804,  0.663,  3.905, -22.5, 17.9s
ID 746-56: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.869, -4.483, 0.001, 0.083 60.476,  0.618,  4.427, -24.1, 38.2s
ID 747-59: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.960, -4.496, 0.018, 0.085  4.424,  0.998,  0.024, -0.3, 29.0s
ID 748-60: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.915, -4.483, 0.002, 0.075 52.689,  0.710,  3.360, -20.7, 12.5s
ID 749-62: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.851, -4.482, 0.000, 0.087 67.749,  0.521,  5.555, -27.4, 43.8s
ID 750-64: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.988, -4.626, 0.003, 0.080  4.942,  0.997,  0.030, -0.5, 5.4s
ID 751-65: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.989, -4.624, 0.003, 0.087  4.425,  0.998,  0.024, -0.3, 4.7s
ID 752-68: * 20  11  105 P42mc          5.17 8f 2c 2a 4e 4e ,  vol=555.3 Å³ 0.861, -4.483, 0.001, 0.096 61.242,  0.608,  4.539, -24.5, 33.2s
Metrics: Wr=4.3055, R2=0.9981, Chi2=0.0224, score=-0.2296, accepted=True, E=-4.6257, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=4.3055, R2=0.9981, Chi2=0.0224
Best structure saved to 0510/cifs/Match_As2BaGe2_105.cif
Accepted solution: spg=105, Wr=4.3055, R2=0.9981, Chi2=0.0224, score=-0.2296, E=-4.6257, dE=0.0004, 
Good fit found early: spg=105, R2=0.9981, Chi2=0.0224, dE_global=0.0004. Stopping search after pair 14/53 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 55.3s
  2) Structure inference: 5h 37m 12.4s
  Total: 5h 44m 07.7s
Best solution: spg=105, Wr=4.3055, R2=0.9981, Chi2=0.0224, score=-0.2296, E=-4.6257, dE=0.0004, 
Return best result in spg=105.
Best inferred-SG score observed: -0.2296