Back to search page
MoTe2_194

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaMoTe2
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.999
Chi20.0197
Rwp/Wr3.1238
Statusaccepted
Valid Structures119
Candidates6350
Total Time25m 54.9s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs160
Phase 2 Pairs2968
Refined Structures39
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 58-35: *  6   5  186 P63mc          6.92 2b 2b 2a ,  vol=168.4 Å³ 0.557, -5.376, 0.017, 0.094
ID 59-36: *  6   5  186 P63mc          6.92 2b 2b 2a ,  vol=168.4 Å³ 0.556, -5.376, 0.019, 0.096
ID 60-37: *  6   5  186 P63mc          6.92 2b 2b 2a ,  vol=168.4 Å³ 0.752, -5.918, 0.013, 0.057 66.521,  0.545,  8.936, -27.6, 1.7s [best-energy-ok]
ID 61-38: *  6   5  186 P63mc          6.92 2b 2b 2a ,  vol=168.4 Å³ 0.752, -5.918, 0.014, 0.042 66.855,  0.541,  9.026, -27.7, 1.3s
ID 62-39: *  6   5  186 P63mc          6.92 2b 2b 2a ,  vol=168.4 Å³ 0.752, -5.918, 0.014, 0.044 66.838,  0.541,  9.021, -27.7, 1.5s
ID 63-40: *  6   5  186 P63mc          6.92 2b 2b 2a ,  vol=168.4 Å³ 0.751, -5.918, 0.011, 0.085 66.878,  0.540,  9.032, -27.7, 1.9s
ID 64-41: *  6   5  186 P63mc          6.92 2b 2b 2a ,  vol=168.4 Å³ 0.752, -5.918, 0.012, 0.064 69.306,  0.506,  9.700, -28.9, 1.2s
ID 65-42: *  6   5  186 P63mc          6.92 2b 2b 2a ,  vol=168.4 Å³ 0.751, -5.918, 0.012, 0.064 67.101,  0.537,  9.093, -27.9, 1.4s
ID 66-43: *  6   5  186 P63mc          6.92 2b 2b 2a ,  vol=168.4 Å³ 0.556, -5.376, 0.018, 0.078
ID 67-44: *  6   5  186 P63mc          6.92 2b 2b 2a ,  vol=168.4 Å³ 0.556, -5.375, 0.019, 0.099
ID 68-45: *  6   5  186 P63mc          6.92 2b 2b 2a ,  vol=168.4 Å³ 0.556, -5.376, 0.016, 0.085
Metrics: Wr=66.5214, R2=0.5453, Chi2=8.9363, score=-27.5779, accepted=False, E=-5.9184, dE=0.0000

Final refinement results: Wr=66.5214, R2=0.5453, Chi2=8.9363
Best structure saved to 0510/cifs/Match_MoTe2_186.cif

[Pair 4/2968] vol=168.4 Å³, spg=187, dims=   3.560    15.349: 3 WP choices.
WP #1: spg=187, count=3, dof=2, n_wps=4, wyckoff=[['2i'], ['2g', '1e', '1b']]
ID 69-5: *  6   4  187 P-6m2          6.92 2i 2g 1e 1b ,  vol=168.4 Å³ 0.764, -5.643, 0.017, 0.210 69.743,  0.500,  9.823, -29.1, 1.3s
ID 70-8: *  6   4  187 P-6m2          6.92 2i 2g 1e 1b ,  vol=168.4 Å³ 0.764, -5.644, 0.017, 0.041 69.731,  0.500,  9.820, -29.1, 1.5s
ID 71-9: *  6   4  187 P-6m2          6.92 2i 2g 1e 1b ,  vol=168.4 Å³ 0.764, -5.644, 0.017, 0.041 69.731,  0.500,  9.820, -29.1, 1.3s
ID 72-11: *  6   4  187 P-6m2          6.92 2i 2g 1e 1b ,  vol=168.4 Å³ 0.654, -5.248, 0.022, 0.080
ID 73-13: *  6   4  187 P-6m2          6.92 2i 2g 1e 1b ,  vol=168.4 Å³ 0.648, -5.246, 0.019, 0.344
ID 74-17: *  6   4  187 P-6m2          6.92 2i 2g 1e 1b ,  vol=168.4 Å³ 0.766, -5.643, 0.012, 0.080 69.589,  0.502,  9.780, -29.0, 1.4s
ID 75-20: *  6   4  187 P-6m2          6.92 2i 2g 1e 1b ,  vol=168.4 Å³ 0.648, -5.246, 0.019, 0.344
ID 76-21: *  6   4  187 P-6m2          6.92 2i 2g 1e 1b ,  vol=168.4 Å³ 0.763, -5.643, 0.018, 0.128 69.777,  0.500,  9.833, -29.1, 1.3s
ID 77-22: *  6   4  187 P-6m2          6.92 2i 2g 1e 1b ,  vol=168.4 Å³ 0.662, -5.248, 0.026, 0.086
ID 78-27: *  6   4  187 P-6m2          6.92 2i 2g 1e 1b ,  vol=168.4 Å³ 0.664, -5.247, 0.027, 0.100
ID 79-29: *  6   4  187 P-6m2          6.92 2i 2g 1e 1b ,  vol=168.4 Å³ 0.763, -5.643, 0.019, 0.089 69.802,  0.499,  9.840, -29.1, 1.2s
WP #2: spg=187, count=1, dof=1, n_wps=2, wyckoff=[['1c'], ['2i']]
ID 80-1: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.633, -3.901, 0.021, 0.076
ID 81-3: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.810, -5.980, 0.002, 0.190 64.249,  0.576,  8.336, -26.5, 2.5s [best-energy-ok]
ID 82-4: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.539, -3.642, 0.046, 0.169
ID 83-5: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.536, -3.587, 0.044, 0.012
ID 84-6: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.809, -5.981, 0.001, 0.050 65.143,  0.564,  8.570, -26.9, 2.1s
ID 85-7: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.809, -5.981, 0.001, 0.050 65.143,  0.564,  8.570, -26.9, 10.5s
ID 86-8: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.631, -3.901, 0.023, 0.077
ID 87-9: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.631, -3.901, 0.023, 0.077
ID 88-10: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.809, -5.981, 0.000, 0.021 65.070,  0.565,  8.551, -26.9, 2.3s
ID 89-11: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.536, -3.587, 0.044, 0.012
ID 90-12: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.539, -3.642, 0.046, 0.169
ID 91-13: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.810, -5.980, 0.002, 0.190 64.249,  0.576,  8.336, -26.5, 2.9s
ID 92-14: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.809, -5.981, 0.000, 0.021 65.070,  0.565,  8.551, -26.9, 2.2s
ID 93-15: *  3   3  187 P-6m2          3.46 1c 2i ,  vol=168.4 Å³ 0.633, -3.901, 0.021, 0.076
Metrics: Wr=64.2491, R2=0.5758, Chi2=8.3362, score=-26.5031, accepted=False, E=-5.9804, dE=0.0009

Final refinement results: Wr=64.2491, R2=0.5758, Chi2=8.3362
Best structure saved to 0510/cifs/Match_MoTe2_187.cif
WP #3: spg=187, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['1e', '1d']]
ID 94-1: *  3   2  187 P-6m2          3.46 1b 1e 1d ,  vol=168.4 Å³ 0.693, 0.408, 0.275, 0.000

[Pair 5/2968] vol=168.4 Å³, spg=191, dims=   3.560    15.349: 5 WP choices.
WP #1: spg=191, count=1, dof=2, n_wps=2, wyckoff=[['2e'], ['4h']]
ID 95-10: *  6   4  191 P6/mmm         6.92 2e 4h ,  vol=168.4 Å³ 0.628, 2.005, 0.130, 0.033
ID 96-21: *  6   4  191 P6/mmm         6.92 2e 4h ,  vol=168.4 Å³ 0.489, 2.231, 0.264, 0.089
WP #2: spg=191, count=1, dof=1, n_wps=2, wyckoff=[['1b'], ['2e']]
ID 97-3: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.731, -3.604, 0.044, 0.088
ID 98-4: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.594, -4.845, 0.031, 0.179
ID 99-5: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.589, -4.846, 0.028, 0.044
ID 100-6: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.738, -3.627, 0.045, 0.337
ID 101-7: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.738, -3.627, 0.045, 0.337
ID 102-8: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.592, -4.845, 0.030, 0.095
ID 103-9: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.592, -4.845, 0.030, 0.095
ID 104-10: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.749, -3.901, 0.022, 0.019
ID 105-11: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.589, -4.846, 0.028, 0.044
ID 106-12: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.594, -4.845, 0.031, 0.179
ID 107-13: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.731, -3.604, 0.044, 0.088
ID 108-14: *  3   3  191 P6/mmm         3.46 1b 2e ,  vol=168.4 Å³ 0.749, -3.901, 0.022, 0.019
WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['3f', '1a']]
WP #4: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['2c']]
WP #5: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['1b'], ['2c']]
ID 109-1: *  3   2  191 P6/mmm         3.46 1b 2c ,  vol=168.4 Å³ 0.679, 2.031, 0.149, 0.000

[Pair 6/2968] vol=168.4 Å³, spg=194, dims=   3.560    15.349: 6 WP choices.
WP #1: spg=194, count=9, dof=1, n_wps=2, wyckoff=[['2d'], ['4f']]
ID 110-1: *  6   3  194 P63/mmc        6.92 2d 4f ,  vol=168.4 Å³ 0.666, -4.617, 0.001, 0.009
ID 111-5: *  6   3  194 P63/mmc        6.92 2d 4f ,  vol=168.4 Å³ 0.686, -4.612, 0.003, 0.327
ID 112-6: *  6   3  194 P63/mmc        6.92 2d 4f ,  vol=168.4 Å³ 0.987, -5.985, 0.002, 0.072  3.125,  0.999,  0.020, 0.2, 3.1s [best-energy-ok]
ID 113-7: *  6   3  194 P63/mmc        6.92 2d 4f ,  vol=168.4 Å³ 0.671, -4.616, 0.000, 0.074
ID 114-8: *  6   3  194 P63/mmc        6.92 2d 4f ,  vol=168.4 Å³ 0.987, -5.985, 0.002, 0.092  3.124,  0.999,  0.020, 0.2, 2.9s [best-energy-ok]
ID 115-9: *  6   3  194 P63/mmc        6.92 2d 4f ,  vol=168.4 Å³ 0.672, -4.616, 0.001, 0.096
ID 116-10: *  6   3  194 P63/mmc        6.92 2d 4f ,  vol=168.4 Å³ 0.987, -5.985, 0.002, 0.059  4.336,  0.998,  0.038, -0.2, 3.0s
ID 117-11: *  6   3  194 P63/mmc        6.92 2d 4f ,  vol=168.4 Å³ 0.987, -5.985, 0.001, 0.045  4.218,  0.998,  0.036, -0.2, 3.2s
ID 118-13: *  6   3  194 P63/mmc        6.92 2d 4f ,  vol=168.4 Å³ 0.987, -5.985, 0.002, 0.067  4.700,  0.998,  0.045, -0.4, 2.5s
ID 119-14: *  6   3  194 P63/mmc        6.92 2d 4f ,  vol=168.4 Å³ 0.668, -4.617, 0.001, 0.012
Metrics: Wr=3.1238, R2=0.9990, Chi2=0.0197, score=0.2450, accepted=True, E=-5.9845, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=3.1238, R2=0.9990, Chi2=0.0197
Best structure saved to 0510/cifs/Match_MoTe2_194.cif
Accepted solution: spg=194, Wr=3.1238, R2=0.9990, Chi2=0.0197, score=0.2450, E=-5.9845, dE=0.0002, 
Good fit found early: spg=194, R2=0.9990, Chi2=0.0197, dE_global=0.0002. Stopping search after pair 6/2968 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 07.8s
  2) Structure inference: 11m 47.2s
  Total: 25m 54.9s
Best solution: spg=194, Wr=3.1238, R2=0.9990, Chi2=0.0197, score=0.2450, E=-5.9845, dE=0.0002, 
Return best result in spg=194.
Best inferred-SG score observed: 0.2450