Back to search page
Te4Ti5_87
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaTe4Ti5
Crystal Systemtetragonal
Input SG87
Solved SG87
R20.9987
Chi20.0311
Rwp/Wr3.4671
Statusaccepted
Valid Structures106
Candidates2
Total Time19m 01.4s
Search Details
Phase 1 SGs12
Phase 2 Pairs2
Refined Structures73
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Best structure saved to 0510/cifs/Match_Te4Ti5_139.cif [Pair 2/2] vol=390.0 ų, spg=87, dims= 10.221 3.733: 1 WP choices. WP #1: spg=87, count=3, dof=4, n_wps=3, wyckoff=[['8h'], ['8h', '2b']] ID 26-1: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.981, -6.470, 0.002, 0.087 3.511, 0.999, 0.032, 0.1, 2.7s [best-energy-ok] ID 27-3: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.629, -6.000, 0.054, 0.081 ID 28-4: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.781, -5.690, 0.073, 0.089 77.827, 0.366, 15.684, -33.7, 2.5s ID 29-5: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.826, -6.038, 0.041, 0.054 67.477, 0.524, 11.790, -28.6, 2.5s ID 30-6: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.981, -6.470, 0.002, 0.087 3.469, 0.999, 0.031, 0.1, 3.3s [best-energy-ok] ID 31-8: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.788, -5.690, 0.074, 0.078 76.998, 0.380, 15.352, -33.3, 2.3s ID 32-9: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.779, -5.690, 0.073, 0.092 ID 33-11: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.830, -5.819, 0.073, 0.039 69.611, 0.493, 12.548, -29.6, 6.9s ID 34-12: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.631, -5.999, 0.055, 0.134 ID 35-13: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.774, -5.690, 0.073, 0.125 ID 36-14: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.826, -6.038, 0.041, 0.042 68.006, 0.516, 11.975, -28.8, 2.0s ID 37-15: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.780, -5.690, 0.073, 0.087 77.489, 0.372, 15.548, -33.5, 2.5s ID 38-16: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.671, -5.665, 0.123, 0.067 ID 39-18: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.950, -6.196, 0.007, 0.030 11.640, 0.986, 0.351, -3.2, 3.5s ID 40-20: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.825, -6.037, 0.040, 0.089 68.318, 0.512, 12.086, -29.0, 2.2s ID 41-22: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.827, -6.105, 0.009, 0.088 57.545, 0.653, 8.575, -23.8, 1.7s ID 42-24: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.986, -6.469, 0.004, 0.062 3.548, 0.999, 0.033, 0.1, 2.1s ID 43-26: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.826, -6.038, 0.040, 0.064 68.062, 0.515, 11.995, -28.9, 2.1s ID 44-27: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.781, -5.690, 0.073, 0.089 77.827, 0.366, 15.684, -33.7, 2.3s ID 45-28: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.786, -6.149, 0.009, 0.085 72.879, 0.444, 13.753, -31.2, 7.3s ID 46-29: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.949, -6.193, 0.004, 0.177 11.632, 0.986, 0.350, -3.2, 4.0s ID 47-30: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.630, -6.000, 0.055, 0.092 ID 48-31: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.826, -6.037, 0.042, 0.093 67.171, 0.528, 11.683, -28.4, 2.8s ID 49-35: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.593, -5.406, 0.176, 0.077 ID 50-36: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.871, -5.856, 0.050, 0.080 61.087, 0.609, 9.663, -25.5, 10.1s ID 51-38: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.776, -6.149, 0.008, 0.073 73.753, 0.431, 14.085, -31.7, 4.3s ID 52-39: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.775, -5.690, 0.074, 0.092 ID 53-40: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.986, -6.470, 0.005, 0.088 3.546, 0.999, 0.033, 0.1, 2.7s ID 54-41: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.801, -5.109, 0.152, 0.084 64.349, 0.567, 10.722, -27.0, 17.1s ID 55-43: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.950, -6.195, 0.006, 0.065 11.640, 0.986, 0.351, -3.2, 4.3s ID 56-44: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.706, -5.471, 0.131, 0.064 ID 57-45: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.986, -6.470, 0.004, 0.063 3.475, 0.999, 0.031, 0.1, 3.2s ID 58-46: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.777, -6.150, 0.010, 0.095 73.815, 0.430, 14.109, -31.7, 2.2s ID 59-47: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.854, -6.120, 0.008, 0.094 54.686, 0.687, 7.744, -22.4, 1.6s ID 60-49: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.802, -5.109, 0.153, 0.082 63.961, 0.572, 10.593, -26.8, 19.6s ID 61-50: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.831, -6.104, 0.011, 0.057 57.679, 0.652, 8.615, -23.8, 1.8s ID 62-51: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.631, -5.999, 0.055, 0.134 ID 63-52: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.672, -5.665, 0.124, 0.062 ID 64-54: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.950, -6.195, 0.006, 0.065 11.632, 0.986, 0.350, -3.2, 5.1s ID 65-56: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.826, -6.038, 0.041, 0.031 67.528, 0.523, 11.808, -28.6, 2.7s ID 66-58: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.671, -5.665, 0.124, 0.023 ID 67-59: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.950, -6.195, 0.009, 0.094 11.628, 0.986, 0.350, -3.2, 2.9s ID 68-60: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.629, -6.000, 0.055, 0.083 ID 69-62: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.690, -6.072, 0.007, 0.112 ID 70-63: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.781, -6.150, 0.009, 0.084 73.513, 0.434, 13.994, -31.6, 1.8s ID 71-64: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.836, -5.392, 0.172, 0.085 63.784, 0.574, 10.535, -26.8, 5.9s ID 72-71: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.786, -6.149, 0.009, 0.085 72.863, 0.444, 13.747, -31.2, 2.0s ID 73-74: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.849, -6.120, 0.007, 0.069 55.474, 0.678, 7.969, -22.8, 1.6s ID 74-75: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.985, -6.469, 0.004, 0.091 3.467, 0.999, 0.031, 0.1, 4.0s [best-energy-ok] ID 75-76: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.874, -5.856, 0.056, 0.086 60.640, 0.615, 9.522, -25.2, 10.0s ID 76-78: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.741, -4.788, 0.155, 0.092 ID 77-79: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.949, -6.195, 0.011, 0.059 11.640, 0.986, 0.351, -3.2, 4.6s ID 78-81: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.631, -5.999, 0.055, 0.134 ID 79-82: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.673, -5.665, 0.124, 0.071 ID 80-83: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.949, -6.193, 0.004, 0.177 11.632, 0.986, 0.350, -3.2, 5.2s ID 81-84: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.819, -5.657, 0.045, 0.307 65.545, 0.550, 11.124, -27.6, 17.8s ID 82-85: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.629, -6.000, 0.054, 0.081 ID 83-87: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.780, -5.690, 0.073, 0.087 77.489, 0.372, 15.548, -33.5, 3.1s ID 84-88: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.827, -6.104, 0.010, 0.022 57.635, 0.652, 8.602, -23.8, 2.6s ID 85-89: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.986, -6.469, 0.004, 0.062 3.511, 0.999, 0.032, 0.1, 3.5s ID 86-90: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.778, -5.105, 0.154, 0.049 ID 87-92: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.781, -5.690, 0.073, 0.068 77.833, 0.366, 15.687, -33.7, 2.7s ID 88-94: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.982, -6.470, 0.001, 0.076 3.513, 0.999, 0.032, 0.1, 3.4s ID 89-95: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.833, -6.119, 0.009, 0.095 57.744, 0.651, 8.634, -23.8, 7.2s ID 90-99: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.986, -6.470, 0.004, 0.063 3.475, 0.999, 0.031, 0.1, 2.6s ID 91-100: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.849, -6.120, 0.007, 0.069 55.474, 0.678, 7.969, -22.8, 1.1s ID 92-101: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.985, -6.470, 0.002, 0.087 3.470, 0.999, 0.031, 0.1, 3.3s ID 93-103: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.950, -6.195, 0.009, 0.094 11.628, 0.986, 0.350, -3.2, 2.3s ID 94-104: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.784, -5.690, 0.074, 0.064 77.277, 0.375, 15.463, -33.4, 2.3s ID 95-108: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.630, -6.000, 0.055, 0.094 ID 96-109: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.949, -6.195, 0.011, 0.061 11.640, 0.986, 0.351, -3.2, 2.8s ID 97-111: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.801, -5.109, 0.152, 0.084 64.349, 0.567, 10.722, -27.0, 14.1s ID 98-112: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.871, -5.857, 0.053, 0.095 61.054, 0.610, 9.652, -25.4, 8.1s ID 99-113: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.742, -4.788, 0.155, 0.087 ID 100-114: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.842, -4.521, 0.178, 0.076 52.428, 0.712, 7.118, -21.3, 13.3s ID 101-115: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.778, -5.105, 0.154, 0.049 ID 102-116: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.780, -6.110, 0.014, 0.269 64.165, 0.569, 10.661, -26.9, 1.5s ID 103-117: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.629, -6.000, 0.053, 0.075 ID 104-118: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.766, -5.675, 0.067, 0.168 ID 105-119: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.782, -6.150, 0.009, 0.060 73.394, 0.436, 13.948, -31.5, 1.3s ID 106-120: * 18 6 87 I4/m 6.38 8h 8h 2b , vol=390.0 ų 0.982, -6.469, 0.001, 0.084 3.470, 0.999, 0.031, 0.1, 2.5s Metrics: Wr=3.4671, R2=0.9987, Chi2=0.0311, score=0.1050, accepted=True, E=-6.4693, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=3.4671, R2=0.9987, Chi2=0.0311 Best structure saved to 0510/cifs/Match_Te4Ti5_87.cif Accepted solution: spg=87, Wr=3.4671, R2=0.9987, Chi2=0.0311, score=0.1050, E=-6.4693, dE=0.0005, Good fit found early: spg=87, R2=0.9987, Chi2=0.0311, dE_global=0.0005. Stopping search after pair 2/2 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 29.7s 2) Structure inference: 18m 31.8s Total: 19m 01.4s Best solution: spg=87, Wr=3.4671, R2=0.9987, Chi2=0.0311, score=0.1050, E=-6.4693, dE=0.0005, Return best result in spg=87. Best inferred-SG score observed: 0.1050