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Ni2SbTe2_194

Solved Structure

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Energy-R2 Fit

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FormulaNi2SbTe2
Crystal Systemhexagonal
Input SG194
Solved SG186
R20.98
Chi20.1813
Rwp/Wr14.0126
Statusbest_result
Valid Structures132
Candidates1551
Total Time1h 2m 25.6s
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Search Details

Phase 1 SGs158
Phase 2 Pairs559
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
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ID 53-59: * 10   6  187 P-6m2          7.71 2h 2g 2h 2g 1f 1e ,  vol=213.0 Å³ 0.384, -4.354, 0.014, 0.092
ID 54-60: * 10   6  187 P-6m2          7.71 2h 2g 2h 2g 1f 1e ,  vol=213.0 Å³ 0.411, -4.150, 0.099, 0.062

[Pair 7/559] vol=222.6 Å³, spg=59, dims=  15.857     2.057     6.823: 1 WP choices.
WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['2a'], ['4e']]

[Pair 8/559] vol=213.0 Å³, spg=186, dims=   3.939    15.848: 2 WP choices.
WP #1: spg=186, count=1, dof=5, n_wps=5, wyckoff=[['2b', '2b'], ['2a'], ['2b', '2a']]
ID 55-1: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.422, -4.491, 0.031, 0.086
ID 56-4: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.735, -0.351, 0.007, 0.227
ID 57-6: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.645, -4.537, 0.014, 0.091
ID 58-9: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.433, -4.274, 0.046, 0.093
ID 59-10: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.354, -0.558, 0.012, 0.210
ID 60-12: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.526, -4.528, 0.024, 0.095
ID 61-13: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.422, -4.427, 0.054, 0.081
ID 62-15: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.464, -4.421, 0.072, 0.096
ID 63-16: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.431, -4.262, 0.055, 0.085
ID 64-18: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.573, -4.480, 0.019, 0.095
ID 65-20: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.430, -4.262, 0.055, 0.074
ID 66-21: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.526, -4.529, 0.024, 0.039
ID 67-24: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.467, -4.464, 0.001, 0.098
ID 68-26: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.419, -4.491, 0.030, 0.053
ID 69-27: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.430, -4.262, 0.054, 0.066
ID 70-28: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.511, -4.602, 0.015, 0.095
ID 71-32: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.583, -4.480, 0.021, 0.093
ID 72-35: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.731, -0.355, 0.004, 0.090
ID 73-37: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.444, -4.275, 0.045, 0.087
ID 74-38: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.465, -4.464, 0.002, 0.089
ID 75-39: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.443, -4.275, 0.045, 0.089
ID 76-40: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.468, -4.464, 0.002, 0.096
ID 77-41: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.421, -4.427, 0.055, 0.086
ID 78-44: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.422, -4.491, 0.031, 0.074
ID 79-45: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.468, -4.464, 0.003, 0.095
ID 80-49: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.449, -4.391, 0.075, 0.383
ID 81-50: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.504, -4.334, 0.050, 0.055
ID 82-51: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.490, -4.344, 0.064, 0.092
ID 83-52: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.439, -4.275, 0.044, 0.096
ID 84-53: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.355, -0.559, 0.012, 0.099
ID 85-54: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.465, -4.421, 0.072, 0.098
ID 86-55: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.512, -4.602, 0.016, 0.096
ID 87-56: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.583, -4.481, 0.023, 0.069
ID 88-59: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.513, -4.602, 0.016, 0.089
ID 89-60: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.461, -4.404, 0.079, 0.066
ID 90-62: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.417, -4.491, 0.029, 0.085
ID 91-63: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.429, -4.262, 0.055, 0.082
ID 92-64: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.445, -4.275, 0.045, 0.094
ID 93-66: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.587, -4.480, 0.023, 0.096
ID 94-71: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.641, -4.537, 0.013, 0.087
ID 95-74: * 10   7  186 P63mc          7.71 2b 2b 2a 2b 2a ,  vol=213.0 Å³ 0.462, -4.464, 0.002, 0.073
WP #2: spg=186, count=1, dof=5, n_wps=5, wyckoff=[['2b', '2a'], ['2a'], ['2b', '2b']]
ID 96-2: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.772, -4.493, 0.003, 0.085 66.686,  0.547,  4.107, -26.7, 8.8s
ID 97-3: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.648, -4.483, 0.041, 0.096
ID 98-4: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.649, -4.483, 0.040, 0.093
ID 99-6: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.920, -4.506, 0.022, 0.087 14.013,  0.980,  0.181, -4.2, 3.2s [best-energy-ok]
ID 100-11: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.511, -4.372, 0.011, 0.097
ID 101-13: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.648, -4.483, 0.037, 0.092
ID 102-14: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.305, -4.418, 0.006, 0.097
ID 103-15: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.768, -4.494, 0.004, 0.048 62.989,  0.596,  3.664, -25.0, 1.6s
ID 104-18: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.518, -4.372, 0.010, 0.079
ID 105-19: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.919, -4.506, 0.024, 0.074 39.401,  0.842,  1.434, -14.8, 3.2s
ID 106-20: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.511, -4.382, 0.004, 0.088
ID 107-22: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.514, -4.372, 0.010, 0.091
ID 108-23: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.917, -4.506, 0.023, 0.064 14.056,  0.980,  0.182, -4.2, 3.0s
ID 109-24: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.617, -4.470, 0.034, 0.086
ID 110-25: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.516, -4.372, 0.010, 0.037
ID 111-27: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.511, -3.874, 0.105, 0.096
ID 112-28: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.766, -4.493, 0.004, 0.096 67.269,  0.539,  4.179, -26.9, 1.7s
ID 113-31: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.615, -4.470, 0.034, 0.056
ID 114-32: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.649, -4.483, 0.041, 0.086
ID 115-33: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.648, -4.483, 0.039, 0.037
ID 116-35: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.648, -4.483, 0.040, 0.085
ID 117-36: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.768, -4.493, 0.003, 0.088 62.946,  0.597,  3.659, -25.0, 2.1s
ID 118-37: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.599, -4.217, 0.077, 0.081
ID 119-38: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.616, -4.470, 0.034, 0.075
ID 120-39: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.305, -4.418, 0.006, 0.085
ID 121-41: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.919, -4.506, 0.022, 0.100 14.160,  0.980,  0.185, -4.2, 3.0s
ID 122-43: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.774, -4.493, 0.004, 0.070 62.360,  0.604,  3.592, -24.8, 1.6s
ID 123-48: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.919, -4.506, 0.023, 0.065 14.882,  0.977,  0.205, -4.5, 3.3s
ID 124-51: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.648, -4.483, 0.039, 0.064
ID 125-55: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.753, -4.493, 0.049, 0.079 70.427,  0.495,  4.581, -28.3, 7.9s
ID 126-59: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.356, -4.385, 0.078, 0.096
ID 127-60: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.411, -4.271, 0.046, 0.087
ID 128-63: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.572, -4.230, 0.062, 0.097
ID 129-67: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.648, -4.483, 0.040, 0.079
ID 130-68: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.765, -4.493, 0.003, 0.086 63.510,  0.590,  3.725, -25.3, 1.8s
ID 131-69: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.514, -4.372, 0.010, 0.079
ID 132-70: * 10   7  186 P63mc          7.71 2b 2a 2a 2b 2b ,  vol=213.0 Å³ 0.513, -3.874, 0.104, 0.095
Metrics: Wr=14.0126, R2=0.9800, Chi2=0.1813, score=-4.1713, accepted=False, E=-4.5060, dE=0.0962

Final refinement results: Wr=14.0126, R2=0.9800, Chi2=0.1813
Best structure saved to 0510/cifs/Match_Ni2SbTe2_186.cif
Excellent r2 fit (not strictly accepted: R2=0.9800, Chi2=0.1813, dE_global=0.0962) for spg=186. Will finish remaining WPs for pair 8, then stop.
Stopping after pair 8/559 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 20.1s
  2) Structure inference: 47m 05.5s
  Total: 1h 2m 25.6s
No acceptance; return best result in spg=186
Best inferred-SG score observed: -4.1713