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Hg3Mg_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaHg3Mg
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9991
Chi20.017
Rwp/Wr2.9543
Statusaccepted
Valid Structures154
Candidates679
Total Time35m 38.8s
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Search Details

Phase 1 SGs160
Phase 2 Pairs549
Refined Structures19
Refine Failures0
Reached maximum structure limit and Stop further generation.
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ID 97-9: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.233, 0.393, 0.221, 0.000
ID 98-11: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.393, -0.374, 0.061, 0.055
ID 99-12: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.274, 0.196, 0.172, 0.048
ID 100-13: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.233, 0.393, 0.221, 0.000
ID 101-14: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.274, 0.196, 0.171, 0.094
ID 102-15: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.274, 0.196, 0.172, 0.099
ID 103-16: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.393, -0.374, 0.061, 0.029
ID 104-17: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.233, 0.393, 0.221, 0.000
ID 105-19: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.393, -0.374, 0.061, 0.016
ID 106-20: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.233, 0.393, 0.221, 0.052
ID 107-21: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.233, 0.393, 0.221, 0.094
ID 108-22: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.393, -0.374, 0.061, 0.090
ID 109-23: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.393, -0.374, 0.061, 0.034
ID 110-24: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.274, 0.196, 0.171, 0.094
ID 111-25: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.393, -0.374, 0.061, 0.093
ID 112-26: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.393, -0.374, 0.061, 0.093
ID 113-27: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.274, 0.196, 0.171, 0.096
ID 114-28: *  8   6  173 P63           10.25 6c 2b ,  vol=202.8 Å³ 0.393, -0.374, 0.061, 0.055

[Pair 18/549] vol=202.8 Å³, spg=147, dims=   5.082     9.067: 1 WP choices.
WP #1: spg=147, count=1, dof=4, n_wps=2, wyckoff=[['6g'], ['2d']]
ID 115-1: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.477, -0.431, 0.029, 0.073
ID 116-2: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.476, -0.432, 0.029, 0.078
ID 117-3: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.379, 0.132, 0.162, 0.090
ID 118-4: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.470, -0.430, 0.032, 0.064
ID 119-5: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.418, 0.153, 0.152, 0.187
ID 120-6: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.477, -0.430, 0.028, 0.098
ID 121-7: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.470, -0.430, 0.032, 0.063
ID 122-8: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.380, 0.132, 0.162, 0.104
ID 123-12: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.409, 0.145, 0.148, 0.081
ID 124-14: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.358, 0.155, 0.154, 0.135
ID 125-15: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.417, 0.148, 0.149, 0.085
ID 126-18: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.477, -0.401, 0.036, 0.241
ID 127-19: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.471, -0.430, 0.032, 0.060
ID 128-20: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.377, 0.132, 0.162, 0.042
ID 129-22: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.466, -0.428, 0.033, 0.080
ID 130-23: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.469, -0.430, 0.032, 0.068
ID 131-24: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.358, 0.155, 0.154, 0.135
ID 132-25: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.464, -0.427, 0.034, 0.087
ID 133-26: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.463, -0.426, 0.035, 0.091
ID 134-27: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.410, 0.148, 0.150, 0.141
ID 135-28: *  8   6  147 P-3           10.25 6g 2d ,  vol=202.8 Å³ 0.477, -0.430, 0.028, 0.088

[Pair 19/549] vol=405.6 Å³, spg=65, dims=   8.801     5.082     9.067: 1 WP choices.
WP #1: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['4j', '4h', '4e'], ['4i']]

[Pair 20/549] vol=405.6 Å³, spg=65, dims=   5.082     8.801     9.067: 1 WP choices.
WP #1: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['4j', '4h', '4e'], ['4i']]

[Pair 21/549] vol=202.8 Å³, spg=194, dims=   5.082     9.067: 5 WP choices.
WP #1: spg=194, count=1, dof=1, n_wps=3, wyckoff=[['4f', '2d'], ['2a']]
ID 136-1: *  8   3  194 P63/mmc       10.25 4f 2d 2a ,  vol=202.8 Å³ 0.789, -0.633, 0.001, 0.265 69.742,  0.502,  9.500, -29.0, 12.1s [best-energy-ok]
ID 137-2: *  8   3  194 P63/mmc       10.25 4f 2d 2a ,  vol=202.8 Å³ 0.790, -0.636, 0.001, 0.188 69.734,  0.502,  9.498, -29.0, 6.0s [best-energy-ok]
ID 138-6: *  8   3  194 P63/mmc       10.25 4f 2d 2a ,  vol=202.8 Å³ 0.792, -0.638, 0.000, 0.076 69.210,  0.510,  9.356, -28.8, 3.7s [best-energy-ok]
ID 139-8: *  8   3  194 P63/mmc       10.25 4f 2d 2a ,  vol=202.8 Å³ 0.792, -0.638, 0.000, 0.098 69.143,  0.511,  9.337, -28.8, 6.5s [best-energy-ok]
ID 140-9: *  8   3  194 P63/mmc       10.25 4f 2d 2a ,  vol=202.8 Å³ 0.787, -0.620, 0.005, 0.485 69.091,  0.512,  9.323, -28.7, 6.4s [best-energy-ok]
Metrics: Wr=69.0913, R2=0.5115, Chi2=9.3233, score=-28.7339, accepted=False, E=-0.6203, dE=0.0174

Final refinement results: Wr=69.0913, R2=0.5115, Chi2=9.3233
Best structure saved to 0510/cifs/Match_Hg3Mg_194.cif
WP #2: spg=194, count=1, dof=1, n_wps=3, wyckoff=[['4f', '2c'], ['2b']]
ID 141-1: *  8   3  194 P63/mmc       10.25 4f 2c 2b ,  vol=202.8 Å³ 0.796, -0.630, 0.000, 0.456 67.979,  0.527,  9.026, -28.2, 4.5s [best-energy-ok]
ID 142-2: *  8   3  194 P63/mmc       10.25 4f 2c 2b ,  vol=202.8 Å³ 0.793, -0.642, 0.001, 0.119 69.452,  0.506,  9.421, -28.9, 4.4s
ID 143-5: *  8   3  194 P63/mmc       10.25 4f 2c 2b ,  vol=202.8 Å³ 0.792, -0.642, 0.001, 0.061 69.585,  0.505,  9.457, -29.0, 6.2s
ID 144-7: *  8   3  194 P63/mmc       10.25 4f 2c 2b ,  vol=202.8 Å³ 0.793, -0.642, 0.001, 0.039 69.535,  0.505,  9.443, -28.9, 4.7s
ID 145-9: *  8   3  194 P63/mmc       10.25 4f 2c 2b ,  vol=202.8 Å³ 0.794, -0.641, 0.001, 0.190 68.233,  0.524,  9.093, -28.3, 5.1s
Metrics: Wr=67.9792, R2=0.5271, Chi2=9.0256, score=-28.2061, accepted=False, E=-0.6303, dE=0.0121

Final refinement results: Wr=67.9792, R2=0.5271, Chi2=9.0256
Best structure saved to 0510/cifs/Match_Hg3Mg_194.cif
WP #3: spg=194, count=3, dof=1, n_wps=3, wyckoff=[['4f', '2a'], ['2c']]
ID 146-2: *  8   3  194 P63/mmc       10.25 4f 2a 2c ,  vol=202.8 Å³ 0.841, -0.621, 0.002, 0.228 60.058,  0.631,  7.045, -24.5, 38.8s [best-energy-ok]
ID 147-5: *  8   3  194 P63/mmc       10.25 4f 2a 2c ,  vol=202.8 Å³ 0.850, -0.623, 0.003, 0.097 60.518,  0.625,  7.153, -24.7, 9.5s
ID 148-7: *  8   3  194 P63/mmc       10.25 4f 2a 2c ,  vol=202.8 Å³ 0.859, -0.624, 0.002, 0.079 59.079,  0.643,  6.817, -24.0, 12.1s [best-energy-ok]
ID 149-9: *  8   3  194 P63/mmc       10.25 4f 2a 2c ,  vol=202.8 Å³ 0.844, -0.622, 0.003, 0.191 61.476,  0.613,  7.381, -25.1, 8.1s
Metrics: Wr=59.0789, R2=0.6428, Chi2=6.8169, score=-24.0307, accepted=False, E=-0.6236, dE=0.0188

Final refinement results: Wr=59.0789, R2=0.6428, Chi2=6.8169
Best structure saved to 0510/cifs/Match_Hg3Mg_194.cif
WP #4: spg=194, count=21, dof=1, n_wps=3, wyckoff=[['4f', '2b'], ['2c']]
ID 150-1: *  8   3  194 P63/mmc       10.25 4f 2b 2c ,  vol=202.8 Å³ 0.984, -0.668, 0.005, 0.323  2.976,  0.999,  0.017, 0.3, 2.5s [best-energy-ok]
ID 151-2: *  8   3  194 P63/mmc       10.25 4f 2b 2c ,  vol=202.8 Å³ 0.987, -0.671, 0.005, 0.265  2.968,  0.999,  0.017, 0.3, 2.5s [best-energy-ok]
ID 152-5: *  8   3  194 P63/mmc       10.25 4f 2b 2c ,  vol=202.8 Å³ 0.990, -0.677, 0.004, 0.092  2.954,  0.999,  0.017, 0.3, 2.1s [best-energy-ok]
ID 153-7: *  8   3  194 P63/mmc       10.25 4f 2b 2c ,  vol=202.8 Å³ 0.990, -0.677, 0.004, 0.099  2.955,  0.999,  0.017, 0.3, 2.4s
ID 154-9: *  8   3  194 P63/mmc       10.25 4f 2b 2c ,  vol=202.8 Å³ 0.986, -0.670, 0.005, 0.286  2.957,  0.999,  0.017, 0.3, 2.3s
Metrics: Wr=2.9543, R2=0.9991, Chi2=0.0170, score=0.3135, accepted=True, E=-0.6770, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=2.9543, R2=0.9991, Chi2=0.0170
Best structure saved to 0510/cifs/Match_Hg3Mg_194.cif
Accepted solution: spg=194, Wr=2.9543, R2=0.9991, Chi2=0.0170, score=0.3135, E=-0.6770, dE=0.0000, 
Good fit found early: spg=194, R2=0.9991, Chi2=0.0170, dE_global=0.0000. Stopping search after pair 21/549 and 4 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 18m 02.2s
  2) Structure inference: 17m 36.5s
  Total: 35m 38.8s
Best solution: spg=194, Wr=2.9543, R2=0.9991, Chi2=0.0170, score=0.3135, E=-0.6770, dE=0.0000, 
Return best result in spg=194.
Best inferred-SG score observed: 0.3135