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CuGa3Sc2_25

Solved Structure

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Energy-R2 Fit

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FormulaCuGa3Sc2
Crystal Systemorthorhombic
Input SG25
Solved SG25
R20.9949
Chi20.0815
Rwp/Wr6.9989
Statusaccepted
Valid Structures40
Candidates1690
Total Time1h 4m 16.8s
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Search Details

Phase 1 SGs160
Phase 2 Pairs691
Refined Structures27
Refine Failures0
Reached maximum structure limit and Stop further generation.
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[Pair 1/691] vol=51.9 Å³, spg=191, dims=   4.289     3.260: 2 WP choices.
WP #1: spg=191, count=4, dof=0, n_wps=3, wyckoff=[['1a'], ['3f'], ['2d']]
WP #2: spg=191, count=22, dof=0, n_wps=3, wyckoff=[['1b'], ['3f'], ['2d']]

[Pair 2/691] vol=103.8 Å³, spg=191, dims=   4.289     6.519: 2 WP choices.
WP #1: spg=191, count=4, dof=0, n_wps=3, wyckoff=[['1a'], ['3f'], ['2d']]
WP #2: spg=191, count=22, dof=0, n_wps=3, wyckoff=[['1b'], ['3f'], ['2d']]
ID  1-1: *  6   2  191 P6/mmm         5.80 1b 3f 2d ,  vol=103.8 Å³ 0.333, -3.100, 0.253, 0.000

[Pair 3/691] vol=51.9 Å³, spg=183, dims=   4.289     3.260: 1 WP choices.
WP #1: spg=183, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['3c'], ['2b']]

[Pair 4/691] vol=51.9 Å³, spg=164, dims=   4.289     3.260: 2 WP choices.
WP #1: spg=164, count=9, dof=2, n_wps=4, wyckoff=[['1b'], ['2d', '1a'], ['2d']]
WP #2: spg=164, count=5, dof=1, n_wps=3, wyckoff=[['1b'], ['3e'], ['2d']]

[Pair 5/691] vol=51.9 Å³, spg=187, dims=   4.289     3.260: 4 WP choices.
WP #1: spg=187, count=1, dof=2, n_wps=4, wyckoff=[['1f'], ['2g', '1a'], ['2h']]
WP #2: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1b'], ['3j'], ['1e', '1d']]
WP #3: spg=187, count=1, dof=1, n_wps=5, wyckoff=[['1b'], ['2i', '1c'], ['1d', '1a']]
WP #4: spg=187, count=5, dof=1, n_wps=5, wyckoff=[['1b'], ['1d', '1c', '1a'], ['2i']]

[Pair 6/691] vol=103.8 Å³, spg=25, dims=   7.427     4.289     3.260: 3 WP choices.
WP #1: spg=25, count=1, dof=6, n_wps=6, wyckoff=[['1c'], ['1d', '1d', '1c'], ['1d', '1c']]
WP #2: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1a'], ['1c', '1b', '1b'], ['1d', '1a']]
WP #3: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1b'], ['1d', '1d', '1b'], ['1c', '1a']]

[Pair 7/691] vol=103.8 Å³, spg=25, dims=   3.260     7.427     4.289: 3 WP choices.
WP #1: spg=25, count=1, dof=6, n_wps=6, wyckoff=[['1c'], ['1d', '1d', '1c'], ['1d', '1c']]
WP #2: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1a'], ['1c', '1b', '1b'], ['1d', '1a']]
WP #3: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1b'], ['1d', '1d', '1b'], ['1c', '1a']]

[Pair 8/691] vol=207.7 Å³, spg=47, dims=   7.427     6.519     4.289: 1 WP choices.
WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2q'], ['2t', '2s', '1f', '1d'], ['2r', '1g', '1a']]

[Pair 9/691] vol=207.7 Å³, spg=47, dims=   6.519     7.427     4.289: 1 WP choices.
WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2q'], ['2t', '2s', '1f', '1d'], ['2r', '1g', '1a']]

[Pair 10/691] vol=155.8 Å³, spg=191, dims=   4.289     9.779: 1 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['6l'], ['3g', '1b']]

[Pair 11/691] vol=103.8 Å³, spg=25, dims=   3.260     4.289     7.427: 3 WP choices.
WP #1: spg=25, count=1, dof=6, n_wps=6, wyckoff=[['1c'], ['1d', '1d', '1c'], ['1d', '1c']]
ID  2-6: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.589, -3.758, 0.155, 0.089
ID  3-10: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.608, -3.900, 0.167, 0.097
ID  4-15: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.591, -3.929, 0.135, 0.077
ID  5-18: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.608, -3.900, 0.167, 0.091
ID  6-22: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.608, -3.900, 0.167, 0.099
ID  7-23: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.608, -3.900, 0.167, 0.096
ID  8-24: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.589, -3.758, 0.155, 0.095
ID  9-26: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.589, -3.758, 0.154, 0.092
ID 10-28: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.589, -3.758, 0.155, 0.096
ID 11-36: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.591, -3.928, 0.135, 0.097
ID 12-40: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.591, -3.928, 0.135, 0.083
ID 13-41: *  6   9   25 Pmm2           5.80 1c 1d 1d 1c 1d 1c ,  vol=103.8 Å³ 0.589, -3.758, 0.155, 0.091
WP #2: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1a'], ['1c', '1b', '1b'], ['1d', '1a']]
ID 14-1: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.960, -4.414, 0.048, 0.085  6.999,  0.995,  0.082, -1.3, 12.0s [best-energy-ok]
ID 15-3: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.795, -4.521, 0.054, 0.090 76.286,  0.397,  9.687, -31.9, 2.0s
ID 16-4: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.797, -4.521, 0.054, 0.048 75.992,  0.402,  9.612, -31.7, 1.5s
ID 17-6: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.763, -4.404, 0.053, 0.082 76.104,  0.400,  9.641, -31.8, 6.9s
ID 18-8: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.795, -4.521, 0.054, 0.070 75.839,  0.404,  9.574, -31.6, 1.5s
ID 19-10: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.798, -4.521, 0.054, 0.093 74.771,  0.421,  9.306, -31.1, 1.7s
ID 20-14: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.797, -4.521, 0.054, 0.085 75.280,  0.413,  9.433, -31.4, 1.7s
ID 21-15: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.959, -4.414, 0.048, 0.097  6.416,  0.996,  0.069, -1.1, 3.6s
ID 22-16: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.796, -4.521, 0.054, 0.097 75.683,  0.407,  9.534, -31.6, 1.4s
ID 23-19: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.960, -4.414, 0.048, 0.084  6.906,  0.995,  0.079, -1.3, 5.0s
ID 24-20: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.796, -4.521, 0.054, 0.091 75.313,  0.413,  9.441, -31.4, 1.7s
ID 25-23: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.796, -4.521, 0.054, 0.085 76.169,  0.399,  9.657, -31.8, 1.8s
ID 26-25: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.799, -4.521, 0.054, 0.093 74.718,  0.422,  9.293, -31.1, 1.9s
ID 27-26: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.798, -4.521, 0.054, 0.051 74.865,  0.420,  9.329, -31.2, 2.0s
ID 28-27: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.960, -4.414, 0.048, 0.079  6.506,  0.996,  0.070, -1.1, 3.6s
ID 29-28: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.797, -4.521, 0.054, 0.081 75.671,  0.407,  9.531, -31.6, 2.2s
ID 30-30: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.795, -4.521, 0.054, 0.094 75.688,  0.407,  9.536, -31.6, 1.9s
ID 31-33: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.797, -4.521, 0.054, 0.065 75.035,  0.417,  9.372, -31.3, 2.2s
ID 32-34: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.797, -4.521, 0.054, 0.096 75.633,  0.408,  9.522, -31.5, 2.0s
ID 33-35: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.766, -4.404, 0.053, 0.077 76.136,  0.400,  9.649, -31.8, 6.9s
ID 34-36: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.767, -4.404, 0.053, 0.099 75.070,  0.416,  9.380, -31.3, 4.9s
ID 35-37: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.767, -4.404, 0.052, 0.074 76.299,  0.397,  9.690, -31.9, 6.9s
ID 36-38: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.796, -4.521, 0.055, 0.086 75.923,  0.403,  9.595, -31.7, 1.7s
ID 37-39: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.768, -4.404, 0.052, 0.094 75.303,  0.413,  9.439, -31.4, 6.9s
ID 38-40: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.770, -4.404, 0.051, 0.098 76.702,  0.391,  9.793, -32.1, 7.1s
ID 39-41: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.960, -4.414, 0.049, 0.087  6.977,  0.995,  0.081, -1.3, 6.1s
ID 40-42: *  6   9   25 Pmm2           5.80 1a 1c 1b 1b 1d 1a ,  vol=103.8 Å³ 0.797, -4.521, 0.054, 0.093 76.366,  0.396,  9.707, -31.9, 2.2s
Metrics: Wr=6.9989, R2=0.9949, Chi2=0.0815, score=-1.3235, accepted=True, E=-4.4140, dE=0.1068
Early stop: excellent solution found.

Final refinement results: Wr=6.9989, R2=0.9949, Chi2=0.0815
Best structure saved to 0510/cifs/Match_CuGa3Sc2_25.cif
Accepted solution: spg=25, Wr=6.9989, R2=0.9949, Chi2=0.0815, score=-1.3235, E=-4.4140, dE=0.1068, 
Good fit found for spg=25, but skipping quality-based early stop because dE_global=0.1068 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion.
Accepted solution found and structure budget reached (40/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 28.8s
  2) Structure inference: 52m 48.0s
  Total: 1h 4m 16.8s
Best solution: spg=25, Wr=6.9989, R2=0.9949, Chi2=0.0815, score=-1.3235, E=-4.4140, dE=0.1068, 
Return best result in spg=25.
Best inferred-SG score observed: -1.3235