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BaCoMnO5Y_35

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBaCoMnO5Y
Crystal Systemorthorhombic
Input SG35
Solved SG42
R20.9988
Chi20.0332
Rwp/Wr3.4456
Statusaccepted
Valid Structures356
Candidates54
Total Time9h 6m 59.2s
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Search Details

Phase 1 SGs57
Phase 2 Pairs6
Refined Structures78
Refine Failures1
Reached maximum structure limit and Stop further generation.
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ID 285-62: * 72  10   69 Fmmm           5.74 8h 8i 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.458, -6.431, 0.140, 0.099
ID 286-68: * 72  10   69 Fmmm           5.74 8h 8i 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.458, -6.431, 0.138, 0.092
WP #10: spg=69, count=1, dof=7, n_wps=7, wyckoff=[['8i'], ['8f'], ['8h'], ['16n', '16m', '8e'], ['8g']]
ID 287-4: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.436, -6.243, 0.136, 0.128
ID 288-5: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.440, -5.790, 0.134, 0.256
ID 289-8: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.392, -6.119, 0.100, 0.087
ID 290-20: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.395, -6.119, 0.100, 0.077
ID 291-22: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.428, -6.050, 0.064, 0.089
ID 292-29: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.422, -6.050, 0.063, 0.090
ID 293-31: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.442, -5.790, 0.137, 0.072
ID 294-32: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.427, -6.243, 0.136, 0.099
ID 295-38: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.542, -5.588, 0.182, 0.076
ID 296-39: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.393, -6.119, 0.100, 0.091
ID 297-55: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.386, -6.035, 0.071, 0.332
ID 298-59: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.426, -6.051, 0.063, 0.085
ID 299-62: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.546, -5.588, 0.183, 0.095
ID 300-63: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.466, -5.828, 0.094, 0.100
ID 301-68: * 72  10   69 Fmmm           5.74 8i 8f 8h 16n 16m 8e 8g ,  vol=972.3 Å³ 0.416, -5.964, 0.198, 0.084
WP #11: spg=69, count=1, dof=7, n_wps=7, wyckoff=[['8i'], ['8h'], ['8f'], ['16n', '16m', '8e'], ['8g']]
ID 302-3: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.378, -6.139, 0.110, 0.262
ID 303-4: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.385, -6.108, 0.099, 0.301
ID 304-5: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.457, -6.008, 0.140, 0.083
ID 305-8: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.385, -6.146, 0.102, 0.094
ID 306-20: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.386, -6.146, 0.102, 0.075
ID 307-22: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.524, -6.118, 0.082, 0.097
ID 308-29: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.384, -6.145, 0.103, 0.143
ID 309-31: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.453, -6.008, 0.140, 0.086
ID 310-32: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.428, -5.985, 0.105, 0.194
ID 311-38: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.551, -5.786, 0.155, 0.083
ID 312-39: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.453, -5.034, 0.061, 0.499
ID 313-42: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.553, -5.786, 0.157, 0.071
ID 314-51: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.420, -5.980, 0.102, 0.073
ID 315-55: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.378, -6.140, 0.103, 0.237
ID 316-58: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.416, -5.980, 0.102, 0.085
ID 317-59: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.388, -6.146, 0.102, 0.077
ID 318-62: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.770, -5.717, 0.171, 0.062
ID 319-68: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.420, -5.980, 0.100, 0.088
ID 320-69: * 72  10   69 Fmmm           5.74 8i 8h 8f 16n 16m 8e 8g ,  vol=972.3 Å³ 0.521, -6.118, 0.083, 0.086
WP #12: spg=69, count=1, dof=7, n_wps=7, wyckoff=[['8i'], ['8h'], ['8g'], ['16n', '16m', '8e'], ['8f']]
ID 321-3: * 72  10   69 Fmmm           5.74 8i 8h 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.587, -6.207, 0.070, 0.093
ID 322-5: * 72  10   69 Fmmm           5.74 8i 8h 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.633, -6.142, 0.081, 0.098
ID 323-20: * 72  10   69 Fmmm           5.74 8i 8h 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.575, -6.207, 0.070, 0.091
ID 324-22: * 72  10   69 Fmmm           5.74 8i 8h 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.633, -6.142, 0.083, 0.069
ID 325-37: * 72  10   69 Fmmm           5.74 8i 8h 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.751, -6.165, 0.042, 0.185
ID 326-38: * 72  10   69 Fmmm           5.74 8i 8h 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.768, -6.080, 0.109, 0.086
ID 327-55: * 72  10   69 Fmmm           5.74 8i 8h 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.816, -6.106, 0.128, 0.097 79.890,  0.336, 17.830, -35.0, 5.4s
ID 328-59: * 72  10   69 Fmmm           5.74 8i 8h 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.628, -6.142, 0.081, 0.078
ID 329-60: * 72  10   69 Fmmm           5.74 8i 8h 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.581, -6.207, 0.069, 0.075
ID 330-62: * 72  10   69 Fmmm           5.74 8i 8h 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.836, -6.128, 0.113, 0.079 76.837,  0.385, 16.493, -33.5, 8.0s
ID 331-68: * 72  10   69 Fmmm           5.74 8i 8h 8g 16n 16m 8e 8f ,  vol=972.3 Å³ 0.625, -6.141, 0.084, 0.114

[Pair 6/6] vol=972.3 Å³, spg=42, dims=   7.830     7.987    15.547: 6 WP choices.
WP #1: spg=42, count=1, dof=16, n_wps=12, wyckoff=[['8b'], ['8b'], ['4a', '4a'], ['8d', '8d', '8c', '8c', '4a', '4a'], ['4a', '4a']]
ID 332-3: * 72  19   42 Fmm2           5.74 8b 8b 4a 4a 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.966, -7.010, 0.052, 0.071  9.419,  0.991,  0.248, -2.3, 5.5s [best-energy-ok]
ID 333-46: * 72  19   42 Fmm2           5.74 8b 8b 4a 4a 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.964, -6.422, 0.111, 0.100 11.693,  0.986,  0.382, -3.3, 4.6s
ID 334-68: * 72  19   42 Fmm2           5.74 8b 8b 4a 4a 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.972, -6.757, 0.081, 0.096  9.790,  0.990,  0.268, -2.5, 5.4s
ID 335-69: * 72  19   42 Fmm2           5.74 8b 8b 4a 4a 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.985, -6.868, 0.062, 0.075  9.351,  0.991,  0.244, -2.3, 5.3s
ID 336-106: * 72  19   42 Fmm2           5.74 8b 8b 4a 4a 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.985, -6.851, 0.069, 0.088  7.788,  0.994,  0.169, -1.7, 6.0s
ID 337-141: * 72  19   42 Fmm2           5.74 8b 8b 4a 4a 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.983, -7.169, 0.015, 0.073  9.595,  0.990,  0.257, -2.4, 5.3s
ID 338-184: * 72  19   42 Fmm2           5.74 8b 8b 4a 4a 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.967, -6.931, 0.051, 0.084 10.377,  0.989,  0.301, -2.7, 13.6s
Metrics: Wr=9.4188, R2=0.9908, Chi2=0.2478, score=-2.3310, accepted=False, E=-7.0101, dE=0.1587

Final refinement results: Wr=9.4188, R2=0.9908, Chi2=0.2478
Best structure saved to 0510/cifs/Match_BaCoMnO5Y_42.cif
WP #2: spg=42, count=1, dof=16, n_wps=12, wyckoff=[['8b'], ['4a', '4a'], ['8b'], ['8d', '8d', '8c', '8c', '4a', '4a'], ['4a', '4a']]
ID 339-22: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.960, -6.777, 0.082, 0.051 11.414,  0.986,  0.364, -3.2, 27.7s
ID 340-46: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.940, -6.385, 0.090, 0.069 17.271,  0.969,  0.833, -5.6, 18.0s
ID 341-52: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.954, -6.701, 0.099, 0.097 11.317,  0.987,  0.358, -3.1, 6.6s
ID 342-68: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.979, -6.780, 0.081, 0.070 10.139,  0.989,  0.287, -2.6, 6.5s
  Refinement failed; continuing search without refined metrics.
ID 343-82: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.945, -6.709, 0.083, 0.090 [refine-failed]
ID 344-106: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.983, -6.908, 0.080, 0.096 10.164,  0.989,  0.289, -2.6, 12.5s
ID 345-118: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.983, -6.909, 0.080, 0.084 12.365,  0.984,  0.427, -3.6, 9.4s
ID 346-119: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.968, -6.149, 0.096, 0.050 13.007,  0.982,  0.473, -3.8, 9.7s
ID 347-143: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.932, -6.106, 0.169, 0.076 60.982,  0.613, 10.389, -25.6, 4.5s
ID 348-160: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.968, -6.482, 0.070, 0.077 12.380,  0.984,  0.428, -3.6, 4.8s
ID 349-170: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.972, -6.309, 0.123, 0.090 12.200,  0.985,  0.416, -3.5, 18.1s
ID 350-205: * 72  19   42 Fmm2           5.74 8b 4a 4a 8b 8d 8d 8c 8c 4a 4a 4a 4a ,  vol=972.3 Å³ 0.977, -6.408, 0.092, 0.095 11.140,  0.987,  0.347, -3.0, 8.5s
WP #3: spg=42, count=1, dof=16, n_wps=12, wyckoff=[['8b'], ['4a', '4a'], ['4a', '4a'], ['8d', '8d', '8c', '8c', '4a', '4a'], ['8b']]
ID 351-11: * 72  19   42 Fmm2           5.74 8b 4a 4a 4a 4a 8d 8d 8c 8c 4a 4a 8b ,  vol=972.3 Å³ 0.965, -6.870, 0.058, 0.047  5.061,  0.997,  0.072, -0.5, 4.6s
ID 352-38: * 72  19   42 Fmm2           5.74 8b 4a 4a 4a 4a 8d 8d 8c 8c 4a 4a 8b ,  vol=972.3 Å³ 0.991, -7.028, 0.032, 0.090  3.294,  0.999,  0.030, 0.2, 4.8s
ID 353-65: * 72  19   42 Fmm2           5.74 8b 4a 4a 4a 4a 8d 8d 8c 8c 4a 4a 8b ,  vol=972.3 Å³ 0.925, -6.141, 0.067, 0.084 61.999,  0.600, 10.738, -26.0, 9.9s
ID 354-135: * 72  19   42 Fmm2           5.74 8b 4a 4a 4a 4a 8d 8d 8c 8c 4a 4a 8b ,  vol=972.3 Å³ 0.989, -7.047, 0.001, 0.089  4.859,  0.998,  0.066, -0.5, 5.0s
ID 355-149: * 72  19   42 Fmm2           5.74 8b 4a 4a 4a 4a 8d 8d 8c 8c 4a 4a 8b ,  vol=972.3 Å³ 0.991, -7.184, 0.015, 0.082  3.805,  0.998,  0.040, -0.0, 5.2s [best-energy-ok]
ID 356-195: * 72  19   42 Fmm2           5.74 8b 4a 4a 4a 4a 8d 8d 8c 8c 4a 4a 8b ,  vol=972.3 Å³ 0.991, -7.176, 0.027, 0.047  3.446,  0.999,  0.033, 0.1, 5.4s [best-energy-ok]
Metrics: Wr=3.4456, R2=0.9988, Chi2=0.0332, score=0.1133, accepted=True, E=-7.1759, dE=0.0085
Early stop: excellent solution found.

Final refinement results: Wr=3.4456, R2=0.9988, Chi2=0.0332
Best structure saved to 0510/cifs/Match_BaCoMnO5Y_42.cif
Accepted solution: spg=42, Wr=3.4456, R2=0.9988, Chi2=0.0332, score=0.1133, E=-7.1759, dE=0.0085, 
Good fit found early: spg=42, R2=0.9988, Chi2=0.0332, dE_global=0.0085. Stopping search after pair 6/6 and 3 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 44.0s
  2) Structure inference: 9h 6m 15.2s
  Total: 9h 6m 59.2s
Best solution: spg=42, Wr=3.4456, R2=0.9988, Chi2=0.0332, score=0.1133, E=-7.1759, dE=0.0085, 
Return best result in spg=42.
Best inferred-SG score observed: 0.1133