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Ge3Si3V10_42
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGe3Si3V10
Crystal Systemorthorhombic
Input SG42
Solved SG42
R20.9987
Chi20.038
Rwp/Wr3.4083
Statusaccepted
Valid Structures141
Candidates12
Total Time4h 32m 38.0s
Search Details
Phase 1 SGs93
Phase 2 Pairs3
Refined Structures76
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 63-77: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.786, -7.602, 0.064, 0.085 72.616, 0.432, 17.249, -31.8, 1.8s ID 64-85: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.950, -7.764, 0.046, 0.069 10.756, 0.988, 0.378, -2.9, 4.1s ID 65-128: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.951, -8.059, 0.008, 0.083 12.398, 0.983, 0.503, -3.6, 3.9s ID 66-141: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.792, -7.579, 0.073, 0.093 72.576, 0.433, 17.230, -31.8, 1.8s ID 67-143: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.951, -7.764, 0.046, 0.095 15.282, 0.975, 0.764, -4.8, 7.0s ID 68-159: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.502, -7.275, 0.137, 0.042 ID 69-163: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.739, -7.528, 0.083, 0.082 ID 70-212: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.766, -7.606, 0.067, 0.091 76.130, 0.376, 18.958, -33.7, 1.8s ID 71-240: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.775, -7.367, 0.111, 0.083 ID 72-246: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.868, -7.749, 0.062, 0.092 66.587, 0.523, 14.504, -28.8, 2.3s ID 73-247: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.952, -8.059, 0.008, 0.096 10.718, 0.988, 0.376, -2.9, 4.4s ID 74-254: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.951, -7.760, 0.040, 0.083 52.015, 0.709, 8.850, -21.5, 1.7s ID 75-259: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.863, -7.749, 0.061, 0.063 66.861, 0.519, 14.623, -28.9, 2.0s ID 76-260: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.782, -7.598, 0.065, 0.097 75.767, 0.382, 18.778, -33.5, 1.9s ID 77-267: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.846, -7.507, 0.096, 0.099 63.839, 0.561, 13.331, -27.4, 12.0s ID 78-277: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.691, -7.530, 0.086, 0.092 ID 79-292: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.875, -7.712, 0.054, 0.057 63.049, 0.572, 13.003, -27.0, 2.4s ID 80-297: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.861, -7.749, 0.060, 0.067 67.251, 0.513, 14.794, -29.1, 2.5s ID 81-303: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.868, -7.517, 0.070, 0.074 69.626, 0.478, 15.858, -30.3, 4.9s ID 82-315: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.798, -7.653, 0.100, 0.087 71.491, 0.450, 16.718, -31.3, 1.5s ID 83-341: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.705, -7.529, 0.085, 0.090 ID 84-349: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.870, -7.712, 0.053, 0.065 63.668, 0.563, 13.260, -27.3, 2.4s ID 85-384: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.736, -7.528, 0.084, 0.082 ID 86-415: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.945, -7.748, 0.051, 0.075 9.568, 0.990, 0.299, -2.4, 4.2s ID 87-416: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.844, -7.322, 0.150, 0.085 72.879, 0.428, 17.374, -32.0, 2.2s ID 88-449: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.949, -7.764, 0.046, 0.086 10.826, 0.987, 0.383, -2.9, 11.1s ID 89-453: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.702, -7.407, 0.150, 0.082 ID 90-467: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.822, -7.597, 0.069, 0.074 70.254, 0.469, 16.145, -30.6, 2.5s ID 91-488: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.952, -8.058, 0.009, 0.202 10.513, 0.988, 0.362, -2.8, 3.7s [best-energy-ok] ID 92-492: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.865, -7.749, 0.062, 0.058 67.203, 0.514, 14.773, -29.1, 2.6s ID 93-501: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.758, -7.518, 0.092, 0.063 ID 94-507: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.954, -7.851, 0.017, 0.039 10.663, 0.988, 0.372, -2.9, 3.9s ID 95-510: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.948, -7.760, 0.040, 0.095 52.977, 0.698, 9.180, -22.0, 1.7s ID 96-523: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.952, -8.059, 0.008, 0.090 10.691, 0.988, 0.374, -2.9, 3.6s ID 97-536: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.952, -8.059, 0.008, 0.099 10.388, 0.988, 0.353, -2.7, 2.8s [best-energy-ok] ID 98-557: * 64 18 42 Fmm2 6.22 8c 4a 8b 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.818, -7.585, 0.066, 0.056 72.019, 0.441, 16.966, -31.5, 1.5s Metrics: Wr=10.3879, R2=0.9884, Chi2=0.3530, score=-2.7432, accepted=False, E=-8.0591, dE=0.0000 Final refinement results: Wr=10.3879, R2=0.9884, Chi2=0.3530 Best structure saved to 0510/cifs/Match_Ge3Si3V10_42.cif Excellent r2 fit (not strictly accepted: R2=0.9884, Chi2=0.3530, dE_global=0.0000) for spg=42. Will finish remaining WPs for pair 3, then stop. WP #2: spg=42, count=2, dof=15, n_wps=9, wyckoff=[['8b', '4a'], ['8c', '4a'], ['8d', '8c', '8c', '8c', '8c']] ID 99-12: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.945, -7.703, 0.047, 0.086 52.069, 0.708, 8.868, -21.5, 1.6s ID 100-37: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.769, -7.588, 0.073, 0.071 75.661, 0.384, 18.725, -33.4, 1.6s ID 101-50: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.715, -7.344, 0.121, 0.069 ID 102-58: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.986, -8.023, 0.001, 0.063 3.492, 0.999, 0.040, 0.1, 3.3s [best-energy-ok] ID 103-62: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.913, -7.570, 0.074, 0.073 56.242, 0.659, 10.347, -23.6, 4.0s ID 104-68: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.980, -7.680, 0.049, 0.079 7.599, 0.994, 0.189, -1.6, 5.5s ID 105-71: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.902, -7.610, 0.069, 0.079 58.419, 0.632, 11.163, -24.7, 1.7s ID 106-97: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.960, -7.713, 0.054, 0.077 5.423, 0.997, 0.096, -0.7, 4.5s ID 107-143: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.801, -7.275, 0.152, 0.076 68.239, 0.499, 15.232, -29.6, 16.3s ID 108-172: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.960, -7.721, 0.048, 0.075 3.542, 0.999, 0.041, 0.1, 4.4s ID 109-175: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.982, -7.838, 0.019, 0.086 4.752, 0.998, 0.074, -0.4, 4.0s ID 110-180: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.831, -7.644, 0.073, 0.068 64.822, 0.548, 13.745, -27.9, 7.5s ID 111-185: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.986, -8.023, 0.001, 0.090 3.607, 0.999, 0.043, 0.0, 3.5s ID 112-214: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.981, -7.680, 0.049, 0.093 7.706, 0.994, 0.194, -1.6, 5.3s ID 113-219: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.856, -7.584, 0.082, 0.083 72.921, 0.427, 17.394, -32.0, 2.0s ID 114-240: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.774, -7.588, 0.074, 0.087 75.167, 0.392, 18.482, -33.2, 2.0s ID 115-254: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.769, -7.434, 0.097, 0.098 ID 116-259: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.962, -7.721, 0.048, 0.069 6.334, 0.996, 0.131, -1.1, 4.0s ID 117-303: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.826, -7.644, 0.071, 0.094 65.957, 0.532, 14.230, -28.4, 6.1s ID 118-315: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.986, -8.023, 0.001, 0.061 3.494, 0.999, 0.040, 0.1, 3.2s ID 119-328: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.964, -7.713, 0.054, 0.077 6.342, 0.996, 0.132, -1.1, 4.4s ID 120-349: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.986, -8.023, 0.001, 0.068 3.494, 0.999, 0.040, 0.1, 3.2s ID 121-351: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.823, -7.352, 0.114, 0.092 75.337, 0.389, 18.565, -33.3, 1.5s ID 122-358: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.769, -7.525, 0.056, 0.068 ID 123-364: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.772, -7.580, 0.076, 0.093 76.254, 0.374, 19.020, -33.7, 9.5s ID 124-384: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.871, -7.281, 0.148, 0.064 70.076, 0.471, 16.063, -30.5, 2.1s ID 125-393: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.861, -7.567, 0.077, 0.090 69.303, 0.483, 15.711, -30.1, 1.7s ID 126-402: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.694, -7.546, 0.077, 0.072 ID 127-406: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.769, -7.433, 0.097, 0.090 ID 128-410: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.722, -7.535, 0.067, 0.086 ID 129-415: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.750, -7.574, 0.082, 0.076 78.229, 0.341, 20.018, -34.8, 1.8s ID 130-419: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.802, -7.430, 0.093, 0.091 70.359, 0.467, 16.193, -30.7, 3.8s ID 131-429: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.838, -7.320, 0.091, 0.075 71.475, 0.450, 16.711, -31.3, 1.8s ID 132-445: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.986, -8.023, 0.001, 0.223 3.408, 0.999, 0.038, 0.1, 3.6s [best-energy-ok] ID 133-453: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.922, -7.455, 0.086, 0.074 55.434, 0.669, 10.052, -23.2, 4.1s ID 134-458: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.896, -7.612, 0.062, 0.075 56.578, 0.655, 10.471, -23.7, 1.6s ID 135-468: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.920, -7.452, 0.090, 0.079 56.082, 0.661, 10.288, -23.5, 3.7s ID 136-474: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.975, -7.831, 0.020, 0.091 5.707, 0.996, 0.107, -0.8, 3.6s ID 137-492: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.841, -7.587, 0.080, 0.079 73.027, 0.426, 17.444, -32.1, 2.6s ID 138-501: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.769, -7.588, 0.072, 0.078 74.329, 0.405, 18.072, -32.7, 2.1s ID 139-510: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.775, -7.588, 0.072, 0.066 74.222, 0.407, 18.020, -32.7, 1.6s ID 140-523: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.769, -7.580, 0.073, 0.083 75.500, 0.386, 18.646, -33.3, 1.7s ID 141-550: * 64 18 42 Fmm2 6.22 8b 4a 8c 4a 8d 8c 8c 8c 8c , vol=867.3 ų 0.857, -7.621, 0.064, 0.077 58.180, 0.635, 11.072, -24.5, 14.0s Metrics: Wr=3.4083, R2=0.9987, Chi2=0.0380, score=0.1272, accepted=True, E=-8.0232, dE=0.0359 Early stop: excellent solution found. Final refinement results: Wr=3.4083, R2=0.9987, Chi2=0.0380 Best structure saved to 0510/cifs/Match_Ge3Si3V10_42.cif Accepted solution: spg=42, Wr=3.4083, R2=0.9987, Chi2=0.0380, score=0.1272, E=-8.0232, dE=0.0359, Good fit found early: spg=42, R2=0.9987, Chi2=0.0380, dE_global=0.0359. Stopping search after pair 3/3 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 39.7s 2) Structure inference: 4h 25m 58.2s Total: 4h 32m 38.0s Best solution: spg=42, Wr=3.4083, R2=0.9987, Chi2=0.0380, score=0.1272, E=-8.0232, dE=0.0359, Return best result in spg=42. Best inferred-SG score observed: 0.1272