Back to search page
Ni2Sc3Si3_63
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
FormulaNi2Sc3Si3
Crystal Systemorthorhombic
Input SG63
Solved SG36
R20.9985
Chi20.0375
Rwp/Wr3.7102
Statusaccepted
Valid Structures229
Candidates65
Total Time3h 46m 36.6s
Search Details
Phase 1 SGs52
Phase 2 Pairs24
Refined Structures200
Refine Failures19
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 6/24] vol=504.0 ų, spg=36, dims= 3.983 9.675 13.079: 1 WP choices. WP #1: spg=36, count=3, dof=16, n_wps=8, wyckoff=[['4a', '4a'], ['4a', '4a', '4a'], ['4a', '4a', '4a']] ID 150-1: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.944, -6.330, 0.042, 0.083 11.875, 0.985, 0.384, -3.4, 41.2s [best-energy-ok] ID 151-2: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.760, -6.359, 0.043, 0.070 76.897, 0.358, 16.114, -33.4, 15.4s ID 152-4: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.640, -6.393, 0.050, 0.095 Refinement failed; continuing search without refined metrics. ID 153-5: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.948, -6.647, 0.007, 0.076 [refine-failed] ID 154-6: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.893, -6.325, 0.075, 0.092 57.168, 0.645, 8.906, -23.7, 55.3s ID 155-7: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.868, -6.568, 0.045, 0.075 69.895, 0.470, 13.313, -29.9, 17.5s ID 156-8: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.908, -6.514, 0.038, 0.091 71.301, 0.448, 13.853, -30.6, 2.1s ID 157-9: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.923, -6.372, 0.025, 0.085 63.312, 0.565, 10.923, -26.7, 22.5s ID 158-11: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.768, -6.374, 0.015, 0.092 78.716, 0.327, 16.885, -34.4, 20.4s ID 159-13: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.813, -6.526, 0.013, 0.077 66.756, 0.516, 12.143, -28.4, 14.9s ID 160-14: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.855, -6.465, 0.030, 0.091 64.087, 0.554, 11.192, -27.0, 9.9s ID 161-16: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.891, -6.589, 0.007, 0.075 68.112, 0.496, 12.642, -29.0, 9.7s ID 162-19: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.845, -6.507, 0.009, 0.087 80.793, 0.291, 17.788, -35.4, 21.4s ID 163-20: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.792, -6.627, 0.009, 0.090 71.906, 0.439, 14.090, -30.9, 9.8s ID 164-21: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.687, -6.214, 0.075, 0.083 ID 165-24: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.764, -6.351, 0.048, 0.084 72.326, 0.432, 14.255, -31.1, 22.4s ID 166-25: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.799, -6.235, 0.059, 0.083 72.064, 0.436, 14.152, -31.0, 39.2s ID 167-27: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.972, -6.603, 0.016, 0.079 51.748, 0.709, 7.297, -21.1, 2.0s ID 168-31: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.911, -6.219, 0.059, 0.092 68.883, 0.485, 12.930, -29.4, 18.2s ID 169-36: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.741, -6.337, 0.039, 0.097 74.452, 0.398, 15.105, -32.2, 12.6s ID 170-39: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.917, -6.613, 0.017, 0.088 61.213, 0.593, 10.211, -25.6, 33.6s ID 171-41: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.860, -6.325, 0.040, 0.089 72.059, 0.436, 14.149, -31.0, 19.3s ID 172-42: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.860, -6.152, 0.063, 0.060 73.176, 0.419, 14.592, -31.6, 20.5s ID 173-43: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.950, -6.595, 0.011, 0.160 10.500, 0.988, 0.300, -2.8, 5.0s [best-energy-ok] ID 174-44: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.858, -6.365, 0.026, 0.082 55.548, 0.665, 8.408, -22.9, 12.6s ID 175-46: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.928, -6.555, 0.027, 0.083 59.279, 0.618, 9.576, -24.7, 21.5s ID 176-47: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.815, -6.463, 0.030, 0.069 73.698, 0.410, 14.801, -31.8, 17.3s ID 177-48: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.729, -6.315, 0.031, 0.086 77.553, 0.347, 16.390, -33.8, 15.3s ID 178-49: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.945, -6.408, 0.018, 0.089 17.589, 0.966, 0.843, -5.8, 7.1s ID 179-50: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.666, -6.147, 0.086, 0.092 ID 180-55: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.678, -6.491, 0.037, 0.088 ID 181-58: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.906, -6.397, 0.013, 0.096 72.846, 0.424, 14.461, -31.4, 23.7s ID 182-62: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.879, -6.464, 0.013, 0.082 63.978, 0.556, 11.154, -27.0, 2.1s Refinement failed; continuing search without refined metrics. ID 183-63: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.955, -6.614, 0.009, 0.088 [refine-failed] ID 184-64: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.810, -6.271, 0.046, 0.097 67.510, 0.505, 12.419, -28.7, 19.7s ID 185-65: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.812, -6.544, 0.012, 0.338 69.677, 0.473, 13.230, -29.8, 6.9s ID 186-66: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.940, -6.391, 0.031, 0.087 56.360, 0.655, 8.656, -23.3, 32.0s ID 187-70: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.849, -6.254, 0.046, 0.085 67.282, 0.508, 12.336, -28.6, 21.8s ID 188-71: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.903, -6.506, 0.021, 0.078 60.335, 0.605, 9.920, -25.2, 36.6s ID 189-75: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.824, -6.523, 0.005, 0.054 74.121, 0.404, 14.971, -32.0, 2.4s ID 190-76: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.792, -6.385, 0.052, 0.085 76.680, 0.362, 16.023, -33.3, 12.4s ID 191-77: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.747, -6.207, 0.069, 0.078 81.263, 0.283, 17.995, -35.7, 12.0s ID 192-78: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.897, -6.611, 0.014, 0.090 63.108, 0.568, 10.853, -26.6, 3.5s ID 193-80: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.869, -6.539, 0.015, 0.059 70.936, 0.454, 13.712, -30.4, 29.7s ID 194-84: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.953, -6.614, 0.010, 0.086 10.504, 0.988, 0.301, -2.8, 59.0s ID 195-87: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.906, -6.516, 0.038, 0.093 72.462, 0.430, 14.309, -31.2, 1.8s ID 196-89: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.657, -6.332, 0.029, 0.078 ID 197-90: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.846, -6.509, 0.007, 0.067 76.878, 0.358, 16.106, -33.4, 10.1s ID 198-91: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.894, -6.536, 0.021, 0.078 58.397, 0.630, 9.293, -24.3, 27.7s ID 199-92: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.814, -6.393, 0.027, 0.068 71.501, 0.445, 13.931, -30.7, 18.0s ID 200-95: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.895, -6.528, 0.037, 0.088 68.892, 0.485, 12.933, -29.4, 18.3s ID 201-97: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.921, -6.556, 0.025, 0.083 64.333, 0.551, 11.278, -27.2, 50.4s ID 202-100: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.769, -6.535, 0.029, 0.077 76.657, 0.362, 16.013, -33.3, 7.6s ID 203-101: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.768, -6.389, 0.031, 0.088 83.445, 0.244, 18.975, -36.8, 17.2s ID 204-106: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.696, -6.490, 0.037, 0.093 ID 205-108: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.853, -6.382, 0.048, 0.085 74.380, 0.399, 15.076, -32.2, 13.5s ID 206-118: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.827, -6.330, 0.038, 0.095 75.516, 0.381, 15.540, -32.7, 2.0s ID 207-121: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.974, -6.740, 0.003, 0.098 3.710, 0.999, 0.038, 0.0, 4.6s [best-energy-ok] ID 208-123: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.970, -6.714, 0.003, 0.084 8.300, 0.993, 0.188, -1.9, 5.8s ID 209-126: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.942, -6.413, 0.005, 0.098 52.779, 0.698, 7.591, -21.6, 10.8s ID 210-131: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.948, -6.614, 0.010, 0.075 11.289, 0.986, 0.347, -3.1, 47.2s ID 211-132: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.947, -6.614, 0.010, 0.091 10.535, 0.988, 0.302, -2.8, 59.0s ID 212-134: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.834, -6.531, 0.027, 0.081 81.090, 0.286, 17.919, -35.6, 5.4s ID 213-136: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.750, -6.374, 0.032, 0.077 79.496, 0.314, 17.221, -34.8, 48.7s ID 214-138: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.907, -6.572, 0.019, 0.062 61.221, 0.593, 10.213, -25.6, 18.7s Refinement failed; continuing search without refined metrics. ID 215-141: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.953, -6.615, 0.009, 0.048 [refine-failed] ID 216-142: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.870, -6.538, 0.016, 0.081 71.040, 0.452, 13.752, -30.5, 47.9s ID 217-152: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.728, -6.288, 0.086, 0.047 68.234, 0.494, 12.687, -29.1, 13.7s ID 218-154: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.868, -6.304, 0.051, 0.070 62.903, 0.570, 10.782, -26.5, 6.9s ID 219-157: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.924, -6.575, 0.011, 0.378 56.985, 0.647, 8.849, -23.6, 23.2s ID 220-158: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.890, -6.590, 0.007, 0.094 67.563, 0.504, 12.439, -28.8, 11.0s ID 221-159: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.881, -6.512, 0.005, 0.086 62.056, 0.582, 10.494, -26.0, 14.1s ID 222-161: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.932, -6.397, 0.057, 0.065 16.754, 0.970, 0.765, -5.4, 18.9s ID 223-162: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.957, -6.291, 0.033, 0.078 59.896, 0.610, 9.776, -25.0, 2.0s ID 224-163: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.925, -6.582, 0.012, 0.087 50.885, 0.719, 7.056, -20.7, 5.0s ID 225-165: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.897, -6.526, 0.009, 0.072 62.542, 0.575, 10.659, -26.3, 18.9s ID 226-167: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.903, -6.572, 0.023, 0.083 63.662, 0.560, 11.044, -26.8, 44.1s ID 227-170: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.838, -6.379, 0.043, 0.082 73.934, 0.406, 14.896, -31.9, 17.1s ID 228-173: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.733, -6.384, 0.024, 0.095 78.752, 0.327, 16.900, -34.4, 19.8s ID 229-176: * 32 19 36 Cmc21 4.43 4a 4a 4a 4a 4a 4a 4a 4a , vol=504.0 ų 0.864, -6.673, 0.010, 0.091 73.822, 0.408, 14.851, -31.9, 25.8s Metrics: Wr=3.7102, R2=0.9985, Chi2=0.0375, score=0.0062, accepted=True, E=-6.7402, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7102, R2=0.9985, Chi2=0.0375 Best structure saved to 0510/cifs/Match_Ni2Sc3Si3_36.cif Accepted solution: spg=36, Wr=3.7102, R2=0.9985, Chi2=0.0375, score=0.0062, E=-6.7402, dE=0.0000, Good fit found early: spg=36, R2=0.9985, Chi2=0.0375, dE_global=0.0000. Stopping search after pair 6/24 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 47.6s 2) Structure inference: 3h 41m 48.9s Total: 3h 46m 36.6s Best solution: spg=36, Wr=3.7102, R2=0.9985, Chi2=0.0375, score=0.0062, E=-6.7402, dE=0.0000, Return best result in spg=36. Best inferred-SG score observed: 0.0062