Back to search page
Ni9S2Sn2_119
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
FormulaNi9S2Sn2
Crystal Systemtetragonal
Input SG119
Solved SG36
R20.9916
Chi20.1597
Rwp/Wr9.0012
Statusbest_result
Valid Structures208
Candidates65
Total Time4h 3m 44.6s
Search Details
Phase 1 SGs145
Phase 2 Pairs41
Refined Structures105
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 126-151: * 52 14 64 Cmce 7.95 16g 8f 8f 4b 8f 8f , vol=693.2 ų 0.702, -4.947, 0.134, 0.080 88.436, 0.191, 15.419, -38.2, 13.3s ID 127-152: * 52 14 64 Cmce 7.95 16g 8f 8f 4b 8f 8f , vol=693.2 ų 0.605, -4.688, 0.160, 0.375 [Pair 9/41] vol=693.2 ų, spg=36, dims= 25.160 5.248 5.249: 1 WP choices. WP #1: spg=36, count=1, dof=20, n_wps=7, wyckoff=[['8b', '8b', '8b', '8b', '4a'], ['8b'], ['8b']] ID 128-4: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.853, -5.226, 0.071, 0.084 70.674, 0.483, 9.848, -29.5, 2.8s ID 129-6: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.959, -5.442, 0.015, 0.080 9.001, 0.992, 0.160, -2.1, 4.2s [best-energy-ok] ID 130-8: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.813, -5.409, 0.005, 0.053 70.322, 0.488, 9.750, -29.3, 18.2s ID 131-11: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.512, -3.530, 0.031, 0.092 ID 132-12: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.656, -2.751, 0.087, 0.086 ID 133-13: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.772, -4.011, 0.012, 0.080 ID 134-15: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.630, -5.315, 0.050, 0.087 ID 135-16: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.582, -5.297, 0.058, 0.070 ID 136-21: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.648, -4.926, 0.099, 0.068 ID 137-22: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.502, -3.611, 0.044, 0.338 ID 138-23: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.840, -5.398, 0.014, 0.060 58.965, 0.640, 6.855, -24.0, 12.3s ID 139-31: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.527, -5.358, 0.042, 0.095 ID 140-36: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.740, -5.380, 0.032, 0.084 91.170, 0.140, 16.388, -39.5, 3.9s ID 141-42: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.717, -3.647, 0.008, 0.109 ID 142-45: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.613, -5.333, 0.048, 0.069 ID 143-47: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.781, -5.230, 0.066, 0.084 68.734, 0.511, 9.314, -28.6, 2.1s ID 144-48: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.788, -5.364, 0.049, 0.059 91.191, 0.140, 16.395, -39.5, 3.2s ID 145-53: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.713, -5.114, 0.102, 0.067 91.606, 0.132, 16.545, -39.8, 3.7s ID 146-57: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.784, -5.358, 0.034, 0.082 83.661, 0.276, 13.799, -35.8, 4.0s ID 147-60: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.920, -5.393, 0.009, 0.096 14.290, 0.979, 0.403, -4.3, 11.8s ID 148-62: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.720, -5.423, 0.018, 0.062 91.700, 0.130, 16.579, -39.8, 7.0s ID 149-65: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.732, -5.297, 0.063, 0.071 92.978, 0.106, 17.044, -40.4, 6.8s ID 150-66: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.779, -5.230, 0.067, 0.056 69.630, 0.498, 9.559, -29.0, 2.6s ID 151-67: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.712, -5.259, 0.083, 0.083 93.486, 0.096, 17.231, -40.7, 11.1s ID 152-68: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.789, -5.344, 0.040, 0.065 88.413, 0.191, 15.411, -38.2, 4.2s ID 153-70: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.799, -5.288, 0.032, 0.088 88.954, 0.181, 15.601, -38.4, 6.2s ID 154-73: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.963, -5.477, 0.021, 0.066 9.258, 0.991, 0.169, -2.3, 4.4s ID 155-79: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.624, -5.140, 0.105, 0.065 ID 156-83: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.870, -5.216, 0.056, 0.093 71.100, 0.477, 9.967, -29.7, 1.8s ID 157-86: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.800, -5.047, 0.062, 0.082 84.201, 0.266, 13.978, -36.1, 3.6s ID 158-87: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.890, -5.418, 0.017, 0.093 55.988, 0.676, 6.180, -22.6, 4.3s ID 159-90: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.850, -5.322, 0.025, 0.084 94.180, 0.082, 17.487, -41.0, 3.1s ID 160-96: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.774, -5.232, 0.062, 0.085 85.467, 0.244, 14.402, -36.7, 1.9s ID 161-97: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.577, -5.306, 0.069, 0.090 ID 162-100: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.791, -4.004, 0.025, 0.076 73.381, 0.443, 10.616, -30.8, 3.1s ID 163-103: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.830, -5.242, 0.031, 0.082 70.377, 0.488, 9.765, -29.4, 5.3s ID 164-106: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.784, -5.091, 0.072, 0.098 86.319, 0.229, 14.690, -37.1, 1.3s ID 165-108: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.599, -5.410, 0.029, 0.082 ID 166-110: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.623, -5.307, 0.076, 0.070 ID 167-111: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.760, -5.420, 0.006, 0.076 71.451, 0.472, 10.065, -29.9, 5.4s ID 168-116: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.862, -5.220, 0.051, 0.083 78.521, 0.362, 12.156, -33.3, 1.8s ID 169-117: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.883, -5.417, 0.017, 0.090 60.061, 0.627, 7.112, -24.5, 5.4s ID 170-118: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.703, -5.406, 0.020, 0.047 78.012, 0.370, 11.999, -33.0, 6.6s ID 171-127: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.771, -5.107, 0.095, 0.083 74.838, 0.421, 11.042, -31.5, 15.0s ID 172-130: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.670, -5.282, 0.042, 0.067 ID 173-131: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.826, -5.303, 0.029, 0.077 78.689, 0.359, 12.208, -33.4, 3.3s ID 174-133: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.784, -5.370, 0.029, 0.064 94.655, 0.073, 17.664, -41.3, 4.5s ID 175-134: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.550, -3.722, 0.077, 0.298 ID 176-135: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.677, -3.731, 0.054, 0.314 ID 177-137: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.662, -2.776, 0.085, 0.196 ID 178-140: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.961, -5.455, 0.001, 0.070 11.455, 0.986, 0.259, -3.2, 6.7s ID 179-143: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.713, -5.346, 0.031, 0.076 86.174, 0.232, 14.641, -37.0, 6.3s ID 180-147: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.830, -4.992, 0.066, 0.072 87.125, 0.215, 14.966, -37.5, 14.1s ID 181-149: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.848, -5.217, 0.043, 0.062 62.937, 0.590, 7.809, -25.9, 1.9s ID 182-151: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.898, -5.405, 0.021, 0.089 14.934, 0.977, 0.440, -4.6, 27.7s ID 183-152: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.686, -5.311, 0.059, 0.078 ID 184-153: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.924, -5.403, 0.021, 0.068 19.830, 0.959, 0.775, -6.6, 50.1s ID 185-155: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.910, -5.354, 0.024, 0.066 14.554, 0.978, 0.418, -4.4, 13.5s ID 186-163: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.656, -5.244, 0.051, 0.081 ID 187-164: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.931, -5.415, 0.035, 0.057 14.940, 0.977, 0.440, -4.6, 10.4s ID 188-165: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.757, -5.270, 0.038, 0.060 96.096, 0.045, 18.206, -42.0, 6.6s ID 189-169: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.524, -5.358, 0.034, 0.077 ID 190-170: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.835, -5.195, 0.060, 0.064 92.218, 0.120, 16.766, -40.1, 25.9s ID 191-172: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.580, -5.410, 0.028, 0.074 ID 192-174: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.821, -5.369, 0.036, 0.056 67.364, 0.531, 8.947, -27.9, 4.3s ID 193-182: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.794, -5.075, 0.069, 0.091 68.129, 0.520, 9.151, -28.3, 9.0s Refinement failed; continuing search without refined metrics. ID 194-185: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.818, -3.746, 0.070, 0.206 [refine-failed] ID 195-187: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.807, -5.233, 0.032, 0.071 80.429, 0.331, 12.754, -34.2, 17.3s ID 196-188: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.842, -5.283, 0.033, 0.081 83.743, 0.274, 13.826, -35.9, 1.4s ID 197-189: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.715, -5.308, 0.054, 0.078 95.316, 0.060, 17.912, -41.6, 2.0s ID 198-192: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.469, -3.855, 0.089, 0.194 ID 199-195: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.855, -5.242, 0.083, 0.088 71.996, 0.464, 10.219, -30.1, 21.2s ID 200-196: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.823, -5.158, 0.079, 0.075 91.296, 0.138, 16.433, -39.6, 2.7s ID 201-199: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.780, -5.229, 0.066, 0.054 69.145, 0.505, 9.426, -28.8, 2.1s ID 202-200: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.748, -2.557, 0.031, 0.120 ID 203-201: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.748, -5.110, 0.067, 0.093 71.490, 0.471, 10.076, -29.9, 13.7s ID 204-204: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.697, -3.281, 0.023, 0.192 ID 205-205: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.601, -3.513, 0.037, 0.254 ID 206-206: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.882, -5.423, 0.009, 0.042 55.894, 0.677, 6.159, -22.6, 8.9s ID 207-209: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.911, -5.199, 0.075, 0.090 66.291, 0.545, 8.664, -27.4, 3.6s ID 208-212: * 52 23 36 Cmc21 7.95 8b 8b 8b 8b 4a 8b 8b , vol=693.2 ų 0.849, -5.392, 0.049, 0.077 63.176, 0.587, 7.869, -26.0, 35.8s Metrics: Wr=9.0012, R2=0.9916, Chi2=0.1597, score=-2.1450, accepted=False, E=-5.4417, dE=0.0351 Final refinement results: Wr=9.0012, R2=0.9916, Chi2=0.1597 Best structure saved to 0510/cifs/Match_Ni9S2Sn2_36.cif Excellent r2 fit (not strictly accepted: R2=0.9916, Chi2=0.1597, dE_global=0.0351) for spg=36. Will finish remaining WPs for pair 9, then stop. Stopping after pair 9/41 (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: 12m 12.3s 2) Structure inference: 3h 51m 32.3s Total: 4h 3m 44.6s No acceptance; return best result in spg=36 Best inferred-SG score observed: -2.1450