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Co3NaO6_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCo3NaO6
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9982
Chi20.013
Rwp/Wr4.1981
Statusaccepted
Valid Structures35
Candidates326
Total Time30m 58.7s
Search Details
Phase 1 SGs149
Phase 2 Pairs118
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
77 1 58 509.6 0.0351 252 6 0.660 11.896 17.125 2.501 78 4 62 430.4 0.0059 416 21 0.676 4.246 16.959 5.976 79 4 62 430.4 0.0056 680 13 0.676 4.246 5.976 16.959 80 3 63 430.4 0.0146 350 12 0.686 5.987 16.931 4.246 81 4 62 430.4 0.0056 704 13 0.688 16.959 4.246 5.976 82 2 57 366.7 0.0207 374 10 0.691 16.933 8.466 2.558 83 7 12 227.0 0.0799 349 6 0.720 13.908 8.213 2.448 54.260 84 7 12 204.4 0.0408 366 12 0.729 13.734 3.625 5.748 45.600 85 7 12 249.7 0.0470 325 10 0.739 8.245 5.366 7.292 50.720 86 4 8 227.1 0.0611 485 6 0.762 11.409 8.213 2.449 81.680 87 5 5 227.1 0.0611 485 6 0.762 11.409 8.213 2.449 81.680 88 5 5 204.4 0.0408 405 12 0.767 13.734 3.625 5.748 45.600 89 7 12 249.5 0.0479 306 12 0.785 8.238 5.366 6.709 57.280 90 3 12 532.7 0.0147 705 6 0.796 12.144 2.502 21.844 53.390 91 4 62 430.4 0.0044 704 23 0.816 5.976 4.246 16.959 92 5 5 249.7 0.0470 420 10 0.840 8.245 5.366 7.292 50.720 93 5 5 227.0 0.0799 519 6 0.878 13.908 8.213 2.448 54.260 94 5 5 249.5 0.0479 403 12 0.901 8.238 5.366 6.709 57.280 95 4 8 227.0 0.0799 551 6 0.905 13.908 8.213 2.448 54.260 96 7 12 276.4 0.0808 472 6 0.928 18.230 2.686 6.012 69.860 97 5 5 276.4 0.0808 474 6 0.930 18.230 2.686 6.012 69.860 98 4 8 249.7 0.0470 530 10 0.944 8.245 5.366 7.292 50.720 99 4 8 204.4 0.0408 615 12 0.945 13.734 3.625 5.748 45.600 100 4 62 509.6 0.0351 552 6 0.976 11.896 17.125 2.501 101 4 8 249.5 0.0479 497 12 1.000 8.238 5.366 6.709 57.280 102 3 12 446.6 0.0556 306 11 1.071 4.903 16.138 6.517 60.010 103 7 12 258.5 0.1585 259 10 1.091 4.864 11.289 5.412 60.440 104 1 20 473.0 0.1601 163 10 1.176 8.213 23.310 2.470 105 4 8 276.4 0.0808 806 6 1.213 18.230 2.686 6.012 69.860 106 3 12 468.7 0.0272 549 14 1.235 19.625 4.231 6.498 60.290 107 4 62 509.6 0.0351 912 6 1.255 17.125 2.501 11.896 108 4 8 258.5 0.1585 374 10 1.311 4.864 11.289 5.412 60.440 109 3 12 504.6 0.0469 468 11 1.315 5.324 8.395 15.962 45.010 110 5 5 258.5 0.1585 516 10 1.540 4.864 11.289 5.412 60.440 111 1 42 1188.5 0.1205 176 9 1.648 16.462 8.213 8.790 112 1 42 1188.5 0.1205 176 9 1.648 16.462 8.790 8.213 113 1 42 1188.5 0.1205 184 9 1.685 8.213 16.462 8.790 114 1 42 1188.5 0.1205 184 9 1.685 8.790 16.462 8.213 115 2 57 569.7 0.0810 332 17 1.793 16.933 3.974 8.466 116 1 42 1188.5 0.1205 216 9 1.826 8.213 8.790 16.462 117 1 42 1188.5 0.1205 216 9 1.826 8.790 8.213 16.462 118 2 57 569.7 0.0810 377 17 1.911 16.933 8.466 3.974 [Pair 1/118] vol=234.2 ų, spg=12, dims= 4.893 8.479 6.504 60.210: 7 WP choices. WP #1: spg=12, count=1, dof=8, n_wps=6, wyckoff=[['4i', '2b'], ['2d'], ['4i', '4i', '4i']] WP #2: spg=12, count=1, dof=8, n_wps=6, wyckoff=[['4i', '2a'], ['2d'], ['4i', '4i', '4i']] WP #3: spg=12, count=1, dof=7, n_wps=5, wyckoff=[['4i', '2d'], ['2a'], ['8j', '4i']] ID 1-3: * 20 11 12 C2/m 4.19 4i 2d 2a 8j 4i , vol=234.2 ų 0.382, -5.068, 0.082, 0.075 ID 2-6: * 20 11 12 C2/m 4.19 4i 2d 2a 8j 4i , vol=234.2 ų 0.387, -5.068, 0.083, 0.081 ID 3-8: * 20 11 12 C2/m 4.19 4i 2d 2a 8j 4i , vol=234.2 ų 0.379, -5.068, 0.079, 0.088 ID 4-12: * 20 11 12 C2/m 4.19 4i 2d 2a 8j 4i , vol=234.2 ų 0.558, -5.021, 0.079, 0.077 ID 5-15: * 20 11 12 C2/m 4.19 4i 2d 2a 8j 4i , vol=234.2 ų 0.383, -5.068, 0.081, 0.087 ID 6-16: * 20 11 12 C2/m 4.19 4i 2d 2a 8j 4i , vol=234.2 ų 0.480, -4.620, 0.160, 0.094 ID 7-18: * 20 11 12 C2/m 4.19 4i 2d 2a 8j 4i , vol=234.2 ų 0.553, -5.021, 0.078, 0.072 ID 8-24: * 20 11 12 C2/m 4.19 4i 2d 2a 8j 4i , vol=234.2 ų 0.389, -5.068, 0.083, 0.084 ID 9-25: * 20 11 12 C2/m 4.19 4i 2d 2a 8j 4i , vol=234.2 ų 0.295, -4.909, 0.153, 0.069 ID 10-29: * 20 11 12 C2/m 4.19 4i 2d 2a 8j 4i , vol=234.2 ų 0.555, -5.021, 0.077, 0.085 ID 11-35: * 20 11 12 C2/m 4.19 4i 2d 2a 8j 4i , vol=234.2 ų 0.391, -5.068, 0.080, 0.087 WP #4: spg=12, count=1, dof=6, n_wps=5, wyckoff=[['4h', '2b'], ['2a'], ['8j', '4i']] ID 12-2: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.516, -5.291, 0.035, 0.083 ID 13-5: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.515, -5.290, 0.037, 0.061 ID 14-6: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.432, -5.059, 0.006, 0.083 ID 15-11: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.402, -4.853, 0.000, 0.089 ID 16-15: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.487, -5.246, 0.000, 0.058 ID 17-16: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.525, -5.290, 0.038, 0.088 ID 18-21: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.484, -5.246, 0.001, 0.092 ID 19-22: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.514, -5.153, 0.062, 0.063 ID 20-24: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.519, -5.291, 0.037, 0.068 ID 21-25: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.559, -5.245, 0.044, 0.095 ID 22-26: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.517, -5.291, 0.036, 0.077 ID 23-28: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.394, -4.995, 0.007, 0.082 ID 24-33: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.482, -5.246, 0.002, 0.079 ID 25-34: * 20 10 12 C2/m 4.19 4h 2b 2a 8j 4i , vol=234.2 ų 0.404, -4.995, 0.006, 0.099 WP #5: spg=12, count=2, dof=6, n_wps=5, wyckoff=[['4h', '2c'], ['2a'], ['8j', '4i']] ID 26-2: * 20 10 12 C2/m 4.19 4h 2c 2a 8j 4i , vol=234.2 ų 0.897, -5.579, 0.038, 0.083 22.673, 0.948, 0.380, -7.7, 19.2s [best-energy-ok] ID 27-5: * 20 10 12 C2/m 4.19 4h 2c 2a 8j 4i , vol=234.2 ų 0.897, -5.579, 0.040, 0.067 22.238, 0.950, 0.366, -7.5, 11.9s [best-energy-ok] ID 28-6: * 20 10 12 C2/m 4.19 4h 2c 2a 8j 4i , vol=234.2 ų 0.897, -5.579, 0.035, 0.095 22.332, 0.949, 0.369, -7.6, 10.5s ID 29-11: * 20 10 12 C2/m 4.19 4h 2c 2a 8j 4i , vol=234.2 ų 0.787, -4.848, 0.081, 0.069 31.895, 0.896, 0.753, -11.6, 15.7s ID 30-21: * 20 10 12 C2/m 4.19 4h 2c 2a 8j 4i , vol=234.2 ų 0.960, -5.292, 0.052, 0.071 20.879, 0.956, 0.323, -7.0, 9.0s ID 31-22: * 20 10 12 C2/m 4.19 4h 2c 2a 8j 4i , vol=234.2 ų 0.897, -5.579, 0.037, 0.066 22.544, 0.948, 0.376, -7.7, 11.5s ID 32-24: * 20 10 12 C2/m 4.19 4h 2c 2a 8j 4i , vol=234.2 ų 0.897, -5.579, 0.040, 0.078 22.438, 0.949, 0.373, -7.6, 10.7s ID 33-25: * 20 10 12 C2/m 4.19 4h 2c 2a 8j 4i , vol=234.2 ų 0.977, -5.655, 0.003, 0.076 4.198, 0.998, 0.013, -0.2, 4.9s [best-energy-ok] ID 34-26: * 20 10 12 C2/m 4.19 4h 2c 2a 8j 4i , vol=234.2 ų 0.897, -5.579, 0.039, 0.093 21.908, 0.951, 0.355, -7.4, 13.6s ID 35-33: * 20 10 12 C2/m 4.19 4h 2c 2a 8j 4i , vol=234.2 ų 0.960, -5.292, 0.050, 0.045 19.022, 0.963, 0.268, -6.2, 12.4s Metrics: Wr=4.1981, R2=0.9982, Chi2=0.0130, score=-0.1845, accepted=True, E=-5.6552, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.1981, R2=0.9982, Chi2=0.0130 Best structure saved to 0518/cifs/Match_Co3NaO6_12.cif Accepted solution: spg=12, Wr=4.1981, R2=0.9982, Chi2=0.0130, score=-0.1845, E=-5.6552, dE=0.0000, Good fit found early: spg=12, R2=0.9982, Chi2=0.0130, dE_global=0.0000. Stopping search after pair 1/118 and 5 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 15m 09.7s 2) Structure inference: 15m 49.0s Total: 30m 58.7s Best solution: spg=12, Wr=4.1981, R2=0.9982, Chi2=0.0130, score=-0.1845, E=-5.6552, dE=0.0000, Return best result in spg=12. Best inferred-SG score observed: -0.1845