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Ca3Ga4In2_156

Solved Structure

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Energy-R2 Fit

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FormulaCa3Ga4In2
Crystal Systemtrigonal
Input SG156
Solved SG156
R20.9978
Chi20.045
Rwp/Wr4.6248
Statusaccepted
Valid Structures97
Candidates289
Total Time41m 07.8s
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Search Details

Phase 1 SGs142
Phase 2 Pairs177
Refined Structures58
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 35-85: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.899, -2.741, 0.034, 0.090 32.967,  0.888,  2.288, -12.3, 18.7s
ID 36-94: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.674, -2.647, 0.044, 0.099
ID 37-100: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.811, -2.727, 0.025, 0.092 67.570,  0.530,  9.610, -28.2, 4.1s
ID 38-101: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.866, -2.758, 0.030, 0.076 59.638,  0.634,  7.486, -24.4, 9.0s
ID 39-102: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.890, -2.772, 0.032, 0.056 52.993,  0.711,  5.911, -21.3, 3.2s
ID 40-103: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.860, -2.751, 0.027, 0.058 53.999,  0.700,  6.137, -21.8, 2.5s
ID 41-104: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.644, -2.637, 0.036, 0.093
ID 42-108: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.692, -2.604, 0.046, 0.088
ID 43-110: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.772, -2.637, 0.038, 0.067 71.157,  0.479, 10.657, -29.9, 3.7s
ID 44-118: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.705, -2.699, 0.042, 0.085 82.037,  0.307, 14.165, -35.2, 13.1s
ID 45-119: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.836, -2.617, 0.028, 0.094 54.072,  0.699,  6.154, -21.8, 28.8s
ID 46-125: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.701, -2.610, 0.046, 0.080 83.946,  0.275, 14.832, -36.1, 4.4s
ID 47-128: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.728, -2.727, 0.028, 0.086 72.047,  0.466, 10.925, -30.3, 42.1s
ID 48-130: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.675, -2.646, 0.044, 0.090
ID 49-132: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.853, -2.749, 0.026, 0.088 55.897,  0.678,  6.576, -22.7, 2.7s
ID 50-140: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.790, -2.731, 0.029, 0.094 63.492,  0.585,  8.485, -26.2, 35.2s
ID 51-141: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.873, -2.741, 0.034, 0.095 53.063,  0.710,  5.926, -21.3, 4.1s
ID 52-143: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.696, -2.677, 0.030, 0.104
ID 53-147: * 18   9  187 P-6m2          4.84 2i 2g 1f 1a 2i 2h 2h 2h 2g 1e 1b ,  vol=431.7 Å³ 0.825, -2.722, 0.028, 0.084 59.303,  0.638,  7.402, -24.2, 11.3s
Metrics: Wr=24.6131, R2=0.9377, Chi2=1.2751, score=-8.6938, accepted=False, E=-2.7219, dE=0.0554

Final refinement results: Wr=24.6131, R2=0.9377, Chi2=1.2751
Best structure saved to 0510/cifs/Match_Ca3Ga4In2_187.cif

[Pair 4/177] vol=864.2 Å³, spg=65, dims=   4.683     8.106    22.768: 1 WP choices.
WP #1: spg=65, count=2, dof=8, n_wps=9, wyckoff=[['4j', '4i', '2c', '2a'], ['8p', '4j', '4j'], ['4j', '4g']]

[Pair 5/177] vol=864.2 Å³, spg=38, dims=  22.768     8.106     4.683: 1 WP choices.
WP #1: spg=38, count=2, dof=18, n_wps=15, wyckoff=[['2b', '2b', '2b', '2a', '2a', '2a'], ['4d', '4d', '2b', '2b', '2b', '2b'], ['4d', '2b', '2b']]

[Pair 6/177] vol=451.0 Å³, spg=21, dims=   8.106     2.443    22.768: 1 WP choices.
WP #1: spg=21, count=2, dof=4, n_wps=5, wyckoff=[['2d', '2c', '2b'], ['8l'], ['4k']]
ID 54-8: * 18   7   21 C222           4.63 2d 2c 2b 8l 4k ,  vol=451.0 Å³ 0.208, 4.422, 0.243, 0.196
ID 55-51: * 18   7   21 C222           4.63 2d 2c 2b 8l 4k ,  vol=451.0 Å³ 0.233, 4.140, 0.252, 0.153

[Pair 7/177] vol=864.2 Å³, spg=38, dims=  22.768     4.683     8.106: 1 WP choices.
WP #1: spg=38, count=2, dof=18, n_wps=15, wyckoff=[['2b', '2b', '2b', '2a', '2a', '2a'], ['4d', '4d', '2b', '2b', '2b', '2b'], ['4d', '2b', '2b']]

[Pair 8/177] vol=749.2 Å³, spg=65, dims=   8.110     4.053    22.796: 1 WP choices.
WP #1: spg=65, count=2, dof=8, n_wps=9, wyckoff=[['4j', '4i', '2c', '2a'], ['8p', '4j', '4j'], ['4j', '4g']]

[Pair 9/177] vol=431.7 Å³, spg=156, dims=   4.679    22.768: 1 WP choices.
WP #1: spg=156, count=1, dof=18, n_wps=18, wyckoff=[['1b', '1b', '1b', '1b', '1b', '1b'], ['1c', '1c', '1c', '1a', '1a', '1a', '1a', '1a'], ['1c', '1c', '1c', '1a']]
ID 56-6: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.684, -2.925, 0.019, 0.093
ID 57-22: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.807, -2.830, 0.027, 0.084 67.312,  0.534,  9.536, -28.0, 8.2s [best-energy-ok]
ID 58-24: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.674, -2.921, 0.020, 0.094
ID 59-26: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.620, -2.904, 0.024, 0.090
ID 60-38: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.974, -3.072, 0.001, 0.098  4.625,  0.998,  0.045, -0.4, 8.6s [best-energy-ok]
ID 61-44: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.879, -2.982, 0.010, 0.075 50.713,  0.735,  5.413, -20.3, 2.8s
ID 62-47: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.692, -2.910, 0.025, 0.096
ID 63-50: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.831, -2.954, 0.016, 0.079 59.565,  0.635,  7.468, -24.4, 2.7s
ID 64-51: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.877, -2.947, 0.012, 0.045 52.238,  0.719,  5.743, -21.0, 2.4s
ID 65-58: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.866, -2.968, 0.011, 0.076 50.581,  0.737,  5.385, -20.2, 20.2s
ID 66-69: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.649, -2.909, 0.024, 0.100
ID 67-71: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.890, -2.973, 0.011, 0.093  5.858,  0.996,  0.072, -0.9, 5.9s
ID 68-126: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.634, -2.898, 0.025, 0.084
ID 69-128: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.678, -2.898, 0.024, 0.046
ID 70-140: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.742, -2.802, 0.034, 0.084 73.698,  0.441, 11.432, -31.1, 5.3s
ID 71-143: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.776, -2.736, 0.038, 0.096 71.011,  0.481, 10.613, -29.8, 13.7s
ID 72-144: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.912, -3.068, 0.000, 0.092  6.059,  0.996,  0.077, -0.9, 8.3s
ID 73-158: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.818, -2.876, 0.024, 0.088 63.023,  0.591,  8.360, -26.0, 7.6s
ID 74-176: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.644, -2.906, 0.022, 0.086
ID 75-189: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.878, -2.978, 0.011, 0.088 50.385,  0.739,  5.343, -20.1, 2.3s
ID 76-191: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.772, -2.960, 0.011, 0.098 68.736,  0.514,  9.944, -28.7, 15.1s
ID 77-202: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.930, -3.001, 0.009, 0.089  5.637,  0.997,  0.067, -0.8, 7.4s
ID 78-238: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.735, -2.929, 0.019, 0.096 73.352,  0.446, 11.325, -30.9, 2.5s
ID 79-241: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.831, -2.977, 0.011, 0.093 60.532,  0.623,  7.712, -24.8, 2.4s
ID 80-242: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.750, -2.924, 0.023, 0.090 70.756,  0.485, 10.537, -29.7, 13.3s
ID 81-248: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.618, -2.922, 0.021, 0.097
ID 82-251: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.852, -2.981, 0.011, 0.088 56.929,  0.667,  6.821, -23.1, 4.1s
ID 83-261: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.651, -2.926, 0.020, 0.086
ID 84-268: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.618, -2.928, 0.022, 0.074
ID 85-288: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.648, -2.875, 0.024, 0.074
ID 86-298: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.657, -2.922, 0.019, 0.095
ID 87-307: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.901, -2.976, 0.011, 0.083 16.290,  0.973,  0.559, -5.2, 7.2s
ID 88-308: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.622, -2.884, 0.024, 0.064
ID 89-310: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.923, -2.948, 0.014, 0.091  5.050,  0.997,  0.054, -0.5, 5.7s
ID 90-325: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.976, -3.078, 0.002, 0.098  4.757,  0.998,  0.048, -0.4, 6.7s
ID 91-338: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.746, -2.917, 0.025, 0.099 70.286,  0.492, 10.398, -29.5, 3.8s
ID 92-349: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.713, -2.941, 0.019, 0.087 78.539,  0.365, 12.983, -33.5, 6.3s
ID 93-357: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.938, -2.986, 0.011, 0.087  5.809,  0.997,  0.071, -0.8, 7.2s
ID 94-360: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.875, -2.818, 0.026, 0.088 61.714,  0.608,  8.016, -25.4, 33.6s
ID 95-364: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.628, -2.928, 0.022, 0.100
ID 96-381: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.679, -2.911, 0.023, 0.087
ID 97-392: * 18  20  156 P3m1           4.84 1b 1b 1b 1b 1b 1b 1c 1c 1c 1a 1a 1a 1a 1a 1c 1c 1c 1a ,  vol=431.7 Å³ 0.649, -2.885, 0.024, 0.095
Metrics: Wr=4.6248, R2=0.9978, Chi2=0.0450, score=-0.3622, accepted=True, E=-3.0723, dE=0.0053
Early stop: excellent solution found.

Final refinement results: Wr=4.6248, R2=0.9978, Chi2=0.0450
Best structure saved to 0510/cifs/Match_Ca3Ga4In2_156.cif
Accepted solution: spg=156, Wr=4.6248, R2=0.9978, Chi2=0.0450, score=-0.3622, E=-3.0723, dE=0.0053, 
Good fit found early: spg=156, R2=0.9978, Chi2=0.0450, dE_global=0.0053. Stopping search after pair 9/177 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 06.1s
  2) Structure inference: 32m 01.7s
  Total: 41m 07.8s
Best solution: spg=156, Wr=4.6248, R2=0.9978, Chi2=0.0450, score=-0.3622, E=-3.0723, dE=0.0053, 
Return best result in spg=156.
Best inferred-SG score observed: -0.3622