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NaS4TiV_8
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNaS4TiV
Crystal Systemmonoclinic
Input SG8
Solved SG5
R20.995
Chi20.0527
Rwp/Wr6.8077
Statusaccepted
Valid Structures17
Candidates956
Total Time19m 45.9s
Search Details
Phase 1 SGs65
Phase 2 Pairs175
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
112 6 38 877.0 0.0161 2580 8 1.140 2.113 18.161 22.855 113 6 12 900.5 0.0320 882 14 1.148 8.633 18.264 7.982 45.690 114 3 60 1178.5 0.0211 708 19 1.150 19.371 14.051 4.330 115 3 60 972.0 0.0320 690 17 1.155 19.310 14.051 3.582 116 3 60 1178.5 0.0211 723 19 1.162 14.051 19.371 4.330 117 6 38 999.1 0.0134 1038 23 1.170 14.051 7.347 9.678 118 6 12 900.6 0.0324 852 15 1.171 8.633 18.264 6.479 61.840 119 6 52 1006.9 0.0154 1608 13 1.180 18.161 2.426 22.855 120 6 52 1006.9 0.0165 1632 13 1.225 22.855 2.426 18.161 121 3 36 999.1 0.0287 726 20 1.243 7.347 9.678 14.051 122 3 60 1056.6 0.0308 552 24 1.251 9.255 10.851 10.522 123 3 20 1175.0 0.0245 765 19 1.267 14.051 19.310 4.331 124 3 36 1175.0 0.0245 771 19 1.272 19.310 14.051 4.331 125 18 15 675.3 0.0550 1188 11 1.282 17.231 6.437 7.467 54.630 126 3 36 1175.0 0.0245 831 19 1.321 14.051 19.310 4.331 127 6 52 1099.0 0.0172 1392 16 1.322 2.648 22.855 18.161 128 6 52 998.2 0.0223 1392 16 1.400 19.371 3.668 14.051 129 6 52 1099.0 0.0114 1416 25 1.402 2.648 18.161 22.855 130 6 12 822.7 0.0668 858 13 1.404 9.905 17.164 6.225 51.020 131 3 36 1101.0 0.0392 870 15 1.412 22.900 18.159 2.648 132 6 52 1195.8 0.0185 1392 16 1.421 2.881 22.855 18.161 133 6 52 1099.0 0.0172 1632 16 1.431 22.855 2.648 18.161 134 6 52 1195.8 0.0186 1416 16 1.435 2.881 18.161 22.855 135 3 60 1036.1 0.0299 870 21 1.441 11.586 2.530 35.339 136 3 36 1101.0 0.0392 918 15 1.451 18.159 22.900 2.648 137 3 20 1101.0 0.0392 876 16 1.461 22.900 18.159 2.648 138 6 52 1099.0 0.0114 1608 24 1.465 18.161 2.648 22.855 139 3 20 1189.8 0.0299 759 22 1.474 7.366 24.142 6.691 140 6 52 972.0 0.0314 1200 17 1.512 3.582 19.310 14.051 141 3 60 1199.4 0.0228 738 30 1.522 7.313 24.673 6.647 142 6 52 1178.5 0.0211 1242 19 1.523 4.330 19.371 14.051 143 6 52 1195.8 0.0186 1608 16 1.529 18.161 2.881 22.855 144 6 52 1195.8 0.0185 1632 16 1.538 22.855 2.881 18.161 145 6 52 1178.5 0.0211 1272 19 1.541 4.330 14.051 19.371 146 3 17 504.3 0.1049 618 26 1.551 11.613 17.556 2.474 147 6 38 1006.9 0.0286 2460 9 1.583 2.426 22.855 18.161 148 6 52 972.0 0.0320 1230 18 1.585 3.582 14.051 19.310 149 6 52 1178.5 0.0211 1392 19 1.613 14.051 4.330 19.371 150 3 36 1189.8 0.0299 915 22 1.619 7.366 24.142 6.691 151 6 38 1006.9 0.0286 2580 9 1.621 2.426 18.161 22.855 152 6 52 1178.5 0.0211 1422 19 1.630 19.371 4.330 14.051 153 6 52 972.0 0.0320 1362 18 1.667 14.051 3.582 19.310 154 3 60 1036.1 0.0457 969 18 1.675 2.530 35.339 11.586 155 6 38 998.2 0.0223 2004 16 1.680 3.668 19.371 14.051 156 3 20 1036.1 0.0457 975 18 1.680 2.530 35.339 11.586 157 6 59 504.3 0.1049 726 26 1.681 11.613 2.474 17.556 158 6 52 1056.6 0.0308 1044 24 1.720 10.851 10.522 9.255 159 6 38 998.2 0.0223 2154 16 1.742 3.668 14.051 19.371 160 7 64 1036.1 0.0463 1550 13 1.828 2.530 35.339 11.586 161 6 59 504.3 0.1049 888 26 1.859 2.474 11.613 17.556 162 3 36 1036.1 0.0457 1272 18 1.919 2.530 35.339 11.586 163 6 38 1001.6 0.0659 1260 14 1.931 17.556 23.225 2.456 164 6 38 872.5 0.0617 918 24 1.935 14.014 11.704 5.319 165 19 12 675.3 0.0547 2400 13 1.964 17.231 6.437 7.467 54.630 166 6 52 1189.8 0.0299 1440 22 2.031 24.142 6.691 7.366 167 6 38 872.5 0.0617 1098 24 2.116 14.014 5.319 11.704 168 6 38 935.8 0.0603 2460 10 2.156 2.255 22.855 18.161 169 6 38 935.8 0.0603 2580 10 2.208 2.255 18.161 22.855 170 6 38 1036.1 0.0457 1836 18 2.305 11.586 35.339 2.530 171 6 52 1036.1 0.0457 1872 18 2.328 35.339 11.586 2.530 172 6 38 1001.6 0.0659 1890 14 2.365 17.556 2.456 23.225 173 6 38 1036.1 0.0457 2826 18 2.860 11.586 2.530 35.339 174 6 38 855.4 0.1049 2004 18 3.052 3.143 19.371 14.051 175 6 38 855.4 0.1049 2154 18 3.164 3.143 14.051 19.371 [Pair 1/175] vol=285.0 ų, spg=5, dims= 14.191 3.432 5.910 81.940: 3 WP choices. WP #1: spg=5, count=1, dof=9, n_wps=5, wyckoff=[['2b'], ['4c', '4c'], ['2a'], ['2a']] ID 1-1: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.579, -3.680, 0.098, 0.318 ID 2-10: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.709, -4.331, 0.137, 0.449 71.849, 0.443, 5.867, -29.2, 19.1s [best-energy-ok] ID 3-11: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.704, -4.281, 0.108, 0.092 77.128, 0.358, 6.761, -31.7, 5.1s ID 4-19: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.702, -4.281, 0.109, 0.074 76.911, 0.362, 6.723, -31.6, 5.1s ID 5-24: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.612, -3.681, 0.112, 0.425 ID 6-28: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.709, -4.177, 0.137, 0.357 73.809, 0.412, 6.192, -30.1, 6.5s ID 7-29: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.760, -3.875, 0.147, 0.071 64.377, 0.553, 4.710, -25.9, 13.3s ID 8-31: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.719, -4.265, 0.111, 0.173 76.872, 0.363, 6.716, -31.5, 4.5s ID 9-32: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.547, -3.965, 0.119, 0.393 ID 10-34: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.710, -4.223, 0.115, 0.093 76.692, 0.366, 6.685, -31.5, 4.1s ID 11-36: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.834, -4.553, 0.155, 0.130 6.808, 0.995, 0.053, -1.2, 18.7s [best-energy-ok] ID 12-40: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.680, -3.981, 0.111, 0.076 ID 13-49: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.709, -4.363, 0.129, 0.079 71.941, 0.442, 5.882, -29.3, 17.4s ID 14-50: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.705, -4.282, 0.108, 0.053 76.850, 0.363, 6.713, -31.5, 4.4s ID 15-51: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.701, -4.346, 0.128, 0.114 73.156, 0.423, 6.083, -29.8, 6.0s ID 16-52: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.713, -4.318, 0.136, 0.061 70.345, 0.466, 5.624, -28.6, 6.3s ID 17-53: * 14 13 5 C2 2.91 2b 4c 4c 2a 2a , vol=285.0 ų 0.547, -3.695, 0.108, 0.111 Metrics: Wr=6.8077, R2=0.9950, Chi2=0.0527, score=-1.2411, accepted=True, E=-4.5530, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=6.8077, R2=0.9950, Chi2=0.0527 Best structure saved to 0518/cifs/Match_NaS4TiV_5.cif Accepted solution: spg=5, Wr=6.8077, R2=0.9950, Chi2=0.0527, score=-1.2411, E=-4.5530, dE=0.0000, Good fit found early: spg=5, R2=0.9950, Chi2=0.0527, dE_global=0.0000. Stopping search after pair 1/175 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 59.3s 2) Structure inference: 7m 46.7s Total: 19m 45.9s Best solution: spg=5, Wr=6.8077, R2=0.9950, Chi2=0.0527, score=-1.2411, E=-4.5530, dE=0.0000, Return best result in spg=5. Best inferred-SG score observed: -1.2411