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BaF3_11

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBaF3
Crystal Systemmonoclinic
Input SG11
Solved SG5
R20.4097
Chi217.3829
Rwp/Wr72.8749
Statusbest_result
Valid Structures955
Candidates36
Total Time15h 26m 01.8s
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Search Details

Phase 1 SGs23
Phase 2 Pairs12
Refined Structures375
Refine Failures231
More than one attempt reached and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 879-38: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.746, -4.544, 0.025, 0.066 [refine-failed]
ID 880-40: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.674, -4.500, 0.010, 0.089
ID 881-47: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.777, -4.553, 0.045, 0.063 81.910,  0.254, 21.960, -36.8, 33.7s
ID 882-49: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.667, -4.561, 0.020, 0.070
ID 883-55: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.824, -4.511, 0.042, 0.088 91.491,  0.070, 27.398, -42.0, 34.4s
ID 884-60: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.716, -4.612, 0.011, 0.096 82.889,  0.236, 22.488, -37.3, 49.0s
ID 885-63: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.768, -4.462, 0.022, 0.072 91.979,  0.060, 27.691, -42.2, 35.4s
  Refinement failed; continuing search without refined metrics.
ID 886-66: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.774, -4.642, 0.016, 0.071 [refine-failed]
ID 887-69: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.809, -4.457, 0.014, 0.080 92.295,  0.053, 27.882, -42.4, 46.1s
ID 888-73: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.763, -4.651, 0.017, 0.042 91.111,  0.077, 27.171, -41.8, 24.0s
ID 889-74: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.695, -4.605, 0.019, 0.063
ID 890-78: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.701, -4.575, 0.016, 0.077 93.481,  0.029, 28.603, -43.1, 16.4s
ID 891-82: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.764, -4.532, 0.033, 0.063 89.775,  0.104, 26.380, -41.0, 32.0s
ID 892-83: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.811, -4.556, 0.044, 0.061 91.147,  0.077, 27.193, -41.8, 46.6s
ID 893-85: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.748, -4.544, 0.027, 0.089 92.457,  0.050, 27.980, -42.5, 57.2s
  Refinement failed; continuing search without refined metrics.
ID 894-95: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.770, -4.669, 0.015, 0.076 [refine-failed]
ID 895-96: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.784, -4.649, 0.021, 0.070 91.229,  0.075, 27.242, -41.8, 56.8s
ID 896-98: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.768, -4.668, 0.024, 0.164 92.810,  0.043, 28.194, -42.7, 49.3s
  Refinement failed; continuing search without refined metrics.
ID 897-106: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.783, -4.466, 0.028, 0.087 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 898-109: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.761, -4.531, 0.034, 0.076 [refine-failed]
ID 899-114: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.749, -4.597, 0.017, 0.090 91.325,  0.073, 27.299, -41.9, 17.8s
ID 900-122: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.697, -4.568, 0.020, 0.075
ID 901-125: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.739, -4.524, 0.037, 0.079 77.869,  0.326, 19.847, -34.6, 13.4s
ID 902-130: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.785, -4.605, 0.026, 0.095 92.848,  0.042, 28.217, -42.7, 50.0s
  Refinement failed; continuing search without refined metrics.
ID 903-139: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.781, -4.527, 0.026, 0.098 [refine-failed]
ID 904-140: * 32  18   12 C2/m           4.48 4i 4i 8j 8j 4i 4i ,  vol=575.9 Å³ 0.782, -4.574, 0.019, 0.094 92.204,  0.055, 27.827, -42.4, 29.0s
WP #3: spg=12, count=1, dof=13, n_wps=8, wyckoff=[['4i', '4i'], ['8j', '4i', '4i', '4i', '2d', '2c']]
ID 905-1: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.668, -4.217, 0.106, 0.074
  Refinement failed; continuing search without refined metrics.
ID 906-14: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.732, -4.352, 0.083, 0.097 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 907-15: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.710, -4.411, 0.084, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 908-16: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.704, -4.338, 0.103, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 909-21: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.738, -4.352, 0.084, 0.072 [refine-failed]
ID 910-25: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.573, -4.150, 0.094, 0.071
  Refinement failed; continuing search without refined metrics.
ID 911-28: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.736, -4.363, 0.094, 0.066 [refine-failed]
ID 912-30: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.670, -4.138, 0.097, 0.085
ID 913-35: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.711, -4.377, 0.079, 0.066 93.514,  0.028, 28.623, -43.1, 28.0s
ID 914-39: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.714, -4.414, 0.083, 0.082 92.003,  0.059, 27.706, -42.3, 12.6s
ID 915-43: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.640, -4.330, 0.105, 0.095
  Refinement failed; continuing search without refined metrics.
ID 916-55: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.744, -4.333, 0.099, 0.189 [refine-failed]
ID 917-60: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.663, -4.136, 0.100, 0.070
  Refinement failed; continuing search without refined metrics.
ID 918-64: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.744, -4.346, 0.092, 0.079 [refine-failed]
ID 919-65: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.720, -4.417, 0.085, 0.091 100.000, -0.477, 43.492, -49.4, 22.9s
ID 920-70: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.608, -3.980, 0.123, 0.080
ID 921-74: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.654, -4.135, 0.099, 0.060
ID 922-76: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.687, -4.334, 0.106, 0.137
ID 923-89: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.739, -4.352, 0.085, 0.064 93.100,  0.037, 28.371, -42.9, 16.7s
ID 924-93: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.723, -4.416, 0.084, 0.068 92.076,  0.058, 27.750, -42.3, 17.4s
  Refinement failed; continuing search without refined metrics.
ID 925-96: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.733, -4.341, 0.097, 0.166 [refine-failed]
ID 926-100: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.669, -4.139, 0.096, 0.062
ID 927-101: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.723, -4.417, 0.084, 0.076 90.865,  0.082, 27.024, -41.6, 51.2s
ID 928-102: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.628, -4.301, 0.109, 0.087
ID 929-103: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.688, -4.335, 0.110, 0.080
ID 930-107: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.744, -4.364, 0.086, 0.067 92.714,  0.045, 28.136, -42.6, 40.8s
ID 931-111: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.659, -4.135, 0.100, 0.090
ID 932-114: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.681, -4.323, 0.117, 0.085
ID 933-116: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.700, -4.341, 0.096, 0.085
ID 934-124: * 32  17   12 C2/m           4.48 4i 4i 8j 4i 4i 4i 2d 2c ,  vol=575.9 Å³ 0.712, -4.413, 0.083, 0.078 89.923,  0.101, 26.467, -41.1, 57.2s
WP #4: spg=12, count=1, dof=12, n_wps=6, wyckoff=[['4h', '4g'], ['8j', '8j', '4i', '4i']]
ID 935-5: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.468, -3.852, 0.100, 0.089
ID 936-8: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.483, -3.761, 0.118, 0.099
ID 937-16: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.423, -3.617, 0.111, 0.054
ID 938-26: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.500, -3.596, 0.107, 0.066
ID 939-27: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.469, -3.850, 0.101, 0.074
ID 940-32: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.430, -3.666, 0.115, 0.065
ID 941-35: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.482, -3.667, 0.093, 0.066
ID 942-41: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.484, -3.600, 0.102, 0.076
ID 943-48: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.469, -3.852, 0.100, 0.073
ID 944-49: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.469, -3.599, 0.102, 0.089
ID 945-51: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.477, -3.691, 0.105, 0.097
ID 946-62: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.434, -3.653, 0.115, 0.360
ID 947-69: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.522, -3.626, 0.111, 0.085
ID 948-74: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.421, -3.723, 0.118, 0.096
ID 949-75: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.459, -3.656, 0.111, 0.079
ID 950-80: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.440, -3.668, 0.122, 0.090
ID 951-88: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.486, -3.623, 0.123, 0.076
ID 952-94: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.442, -3.662, 0.116, 0.082
ID 953-97: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.501, -3.612, 0.115, 0.072
ID 954-105: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.478, -3.655, 0.103, 0.097
ID 955-107: * 32  16   12 C2/m           4.48 4h 4g 8j 8j 4i 4i ,  vol=575.9 Å³ 0.443, -3.661, 0.117, 0.095
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 37.0s
  2) Structure inference: 15h 14m 24.8s
  Total: 15h 26m 01.8s
No acceptance; return best result in spg=5
Best inferred-SG score observed: -4.0655