element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR72_148_8f_4f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.794229', '1.434787', '0.85893138', '0.22979394', '0.11991875', '0.75467824', '0.29022042', '0.40040932', '0.73596048', '0.94768126', '0.89719171', '0.75960952', '0.041023857', '0.33359589', '0.84471815', '0.51843482', '0.43865797', '0.70571111', '0.44872596', '0.061254388', '0.98092357', '0.34918425', '0.28372019', '0.61326156', '0.24118526', '0.21965969', '0.99737508', '0.23783748', '0.17967101', '0.67143124', '0.18054872', '0.35784479', '0.88150258', '0.36337612', '0.41793163', '0.71060037', '0.28965427', '0.090649953'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.45605002 0.28296261 0.40288136] [0.27290891 0.08136001 0.48176933] [0.87568266 0.96308611 0.86027782] [0.3815331 0.04448053 0.37807642] [0.2441145 0.16194568 0.60060365] [0.30048062 0.3439761 0.40523049] [0.4429809 0.25422248 0.53794267] [0.25522606 0.13837581 0.3580355 ] [0.52574722 0.29195685 0.47162786] [0.26815632 0.04543013 0.40327492] [0.32723247 0.13633848 0.55427011] [0.34696551 0.27298491 0.36363486]] spacegroup = 148 cell = [[13.7942, 0, 0], [-6.8971, 11.946127624883, 0], [0, 0, 19.7918]] ========================================= Step Time Energy fmax BFGS: 0 10:28:29 -1609.145159 2.941026 BFGS: 1 10:28:29 -1615.997293 1.380316 BFGS: 2 10:28:30 -1618.369711 0.617777 BFGS: 3 10:28:31 -1618.739544 0.478599 BFGS: 4 10:28:32 -1619.138129 0.303587 BFGS: 5 10:28:33 -1619.237976 0.257530 BFGS: 6 10:28:33 -1619.353452 0.188522 BFGS: 7 10:28:34 -1619.401887 0.177135 BFGS: 8 10:28:35 -1619.478338 0.170874 BFGS: 9 10:28:36 -1619.530283 0.166980 BFGS: 10 10:28:37 -1619.567666 0.168360 BFGS: 11 10:28:37 -1619.587371 0.170427 BFGS: 12 10:28:38 -1619.601762 0.171700 BFGS: 13 10:28:39 -1619.612808 0.170734 BFGS: 14 10:28:40 -1619.620874 0.168961 BFGS: 15 10:28:41 -1619.626962 0.167461 BFGS: 16 10:28:42 -1619.632367 0.167267 BFGS: 17 10:28:42 -1619.637124 0.168333 BFGS: 18 10:28:43 -1619.640802 0.169936 BFGS: 19 10:28:44 -1619.643669 0.170784 BFGS: 20 10:28:45 -1619.646545 0.170345 BFGS: 21 10:28:45 -1619.650219 0.168104 BFGS: 22 10:28:46 -1619.655488 0.163555 BFGS: 23 10:28:47 -1619.661574 0.158419 BFGS: 24 10:28:48 -1619.668002 0.153878 BFGS: 25 10:28:49 -1619.674646 0.149966 BFGS: 26 10:28:49 -1619.681313 0.146603 BFGS: 27 10:28:50 -1619.687852 0.143688 BFGS: 28 10:28:51 -1619.694164 0.141130 BFGS: 29 10:28:52 -1619.700199 0.138858 BFGS: 30 10:28:53 -1619.705947 0.136813 BFGS: 31 10:28:53 -1619.711423 0.134948 BFGS: 32 10:28:54 -1619.716663 0.133224 BFGS: 33 10:28:55 -1619.721709 0.131608 BFGS: 34 10:28:56 -1619.726603 0.130074 BFGS: 35 10:28:57 -1619.731388 0.128600 BFGS: 36 10:28:58 -1619.736099 0.127165 BFGS: 37 10:28:59 -1619.740767 0.125753 BFGS: 38 10:29:00 -1619.745415 0.124349 BFGS: 39 10:29:01 -1619.750060 0.122916 BFGS: 40 10:29:02 -1619.754717 0.121395 BFGS: 41 10:29:03 -1619.759401 0.119814 BFGS: 42 10:29:04 -1619.764113 0.118197 BFGS: 43 10:29:04 -1619.768853 0.116539 BFGS: 44 10:29:05 -1619.773622 0.114837 BFGS: 45 10:29:06 -1619.778417 0.113084 BFGS: 46 10:29:08 -1619.783236 0.111279 BFGS: 47 10:29:09 -1619.788074 0.109417 BFGS: 48 10:29:10 -1619.792927 0.107497 BFGS: 49 10:29:11 -1619.797787 0.105515 BFGS: 50 10:29:12 -1619.802649 0.103470 BFGS: 51 10:29:13 -1619.807505 0.101360 BFGS: 52 10:29:14 -1619.812349 0.099185 BFGS: 53 10:29:14 -1619.817171 0.096943 BFGS: 54 10:29:16 -1619.821963 0.094634 BFGS: 55 10:29:16 -1619.826715 0.092166 BFGS: 56 10:29:17 -1619.831424 0.089669 BFGS: 57 10:29:18 -1619.836083 0.087100 BFGS: 58 10:29:19 -1619.840680 0.084460 BFGS: 59 10:29:20 -1619.845205 0.081747 BFGS: 60 10:29:21 -1619.849647 0.078959 BFGS: 61 10:29:22 -1619.853996 0.076096 BFGS: 62 10:29:23 -1619.858241 0.073156 BFGS: 63 10:29:24 -1619.862370 0.070137 BFGS: 64 10:29:25 -1619.866374 0.067039 BFGS: 65 10:29:26 -1619.870240 0.063859 BFGS: 66 10:29:27 -1619.873958 0.060595 BFGS: 67 10:29:28 -1619.877515 0.057244 BFGS: 68 10:29:29 -1619.880905 0.055801 BFGS: 69 10:29:30 -1619.884119 0.057977 BFGS: 70 10:29:31 -1619.887142 0.060151 BFGS: 71 10:29:32 -1619.889963 0.062327 BFGS: 72 10:29:33 -1619.892571 0.064491 BFGS: 73 10:29:34 -1619.894957 0.066634 BFGS: 74 10:29:35 -1619.897113 0.068762 BFGS: 75 10:29:36 -1619.899047 0.070875 BFGS: 76 10:29:37 -1619.900789 0.072962 BFGS: 77 10:29:38 -1619.902462 0.074983 BFGS: 78 10:29:39 -1619.903937 0.075632 BFGS: 79 10:29:40 -1619.906384 0.074597 BFGS: 80 10:29:41 -1619.908806 0.071936 BFGS: 81 10:29:42 -1619.910588 0.069326 BFGS: 82 10:29:43 -1619.912280 0.066600 BFGS: 83 10:29:44 -1619.914174 0.063486 BFGS: 84 10:29:45 -1619.916769 0.059879 BFGS: 85 10:29:46 -1619.920484 0.057564 BFGS: 86 10:29:47 -1619.924414 0.057169 BFGS: 87 10:29:48 -1619.927486 0.057579 BFGS: 88 10:29:49 -1619.930309 0.058261 BFGS: 89 10:29:50 -1619.933012 0.059062 BFGS: 90 10:29:51 -1619.935640 0.059913 BFGS: 91 10:29:52 -1619.938212 0.060780 BFGS: 92 10:29:53 -1619.940736 0.061642 BFGS: 93 10:29:54 -1619.943215 0.062488 BFGS: 94 10:29:55 -1619.945650 0.063309 BFGS: 95 10:29:56 -1619.948040 0.064101 BFGS: 96 10:29:57 -1619.950366 0.064862 BFGS: 97 10:29:58 -1619.952591 0.065653 BFGS: 98 10:29:59 -1619.954745 0.066403 BFGS: 99 10:29:59 -1619.956838 0.067099 BFGS: 100 10:30:00 -1619.958870 0.067736 BFGS: 101 10:30:01 -1619.960840 0.068309 BFGS: 102 10:30:02 -1619.962750 0.068812 BFGS: 103 10:30:03 -1619.964598 0.069233 BFGS: 104 10:30:05 -1619.966388 0.069561 BFGS: 105 10:30:06 -1619.968126 0.069772 BFGS: 106 10:30:06 -1619.969824 0.069837 BFGS: 107 10:30:07 -1619.971511 0.069701 BFGS: 108 10:30:08 -1619.973246 0.069265 BFGS: 109 10:30:09 -1619.975173 0.068299 BFGS: 110 10:30:10 -1619.977537 0.066260 BFGS: 111 10:30:11 -1619.980347 0.063215 BFGS: 112 10:30:12 -1619.984392 0.059085 BFGS: 113 10:30:13 -1619.987963 0.056098 BFGS: 114 10:30:13 -1619.991397 0.053742 BFGS: 115 10:30:14 -1619.995285 0.051449 BFGS: 116 10:30:15 -1620.000318 0.048781 BFGS: 117 10:30:16 -1620.007818 0.044344 BFGS: 118 10:30:18 -1620.011479 0.043175 BFGS: 119 10:30:19 -1620.014025 0.042867 BFGS: 120 10:30:20 -1620.016291 0.042799 BFGS: 121 10:30:21 -1620.018404 0.042828 BFGS: 122 10:30:22 -1620.020407 0.042921 BFGS: 123 10:30:23 -1620.022320 0.043003 BFGS: 124 10:30:24 -1620.024154 0.043057 BFGS: 125 10:30:25 -1620.025915 0.043078 BFGS: 126 10:30:25 -1620.027609 0.043063 BFGS: 127 10:30:26 -1620.029241 0.043009 BFGS: 128 10:30:27 -1620.030814 0.042915 BFGS: 129 10:30:28 -1620.032332 0.042779 BFGS: 130 10:30:29 -1620.033801 0.042600 BFGS: 131 10:30:30 -1620.035223 0.042374 BFGS: 132 10:30:31 -1620.036605 0.042096 BFGS: 133 10:30:32 -1620.037951 0.041752 BFGS: 134 10:30:33 -1620.039263 0.041351 BFGS: 135 10:30:34 -1620.040547 0.040901 BFGS: 136 10:30:35 -1620.041807 0.040400 BFGS: 137 10:30:36 -1620.043049 0.039842 BFGS: 138 10:30:37 -1620.044278 0.039225 BFGS: 139 10:30:38 -1620.045498 0.038545 BFGS: 140 10:30:39 -1620.046716 0.037796 BFGS: 141 10:30:40 -1620.047935 0.036975 BFGS: 142 10:30:41 -1620.049162 0.036075 BFGS: 143 10:30:42 -1620.050401 0.035090 BFGS: 144 10:30:43 -1620.051658 0.034013 BFGS: 145 10:30:44 -1620.052939 0.032836 BFGS: 146 10:30:45 -1620.054249 0.031546 BFGS: 147 10:30:46 -1620.055594 0.030133 BFGS: 148 10:30:47 -1620.056981 0.028579 BFGS: 149 10:30:48 -1620.058416 0.026864 BFGS: 150 10:30:49 -1620.059907 0.024958 BFGS: 151 10:30:50 -1620.061464 0.022824 BFGS: 152 10:30:51 -1620.063098 0.020642 BFGS: 153 10:30:52 -1620.064826 0.020057 BFGS: 154 10:30:53 -1620.066672 0.019021 BFGS: 155 10:30:55 -1620.068683 0.017195 BFGS: 156 10:30:56 -1620.070608 0.014122 BFGS: 157 10:30:57 -1620.072090 0.010727 BFGS: 158 10:30:59 -1620.072853 0.009839 BFGS: 159 10:31:00 -1620.073383 0.008554 BFGS: 160 10:31:01 -1620.073808 0.007097 BFGS: 161 10:31:03 -1620.074135 0.005529 BFGS: 162 10:31:04 -1620.074360 0.003874 BFGS: 163 10:31:05 -1620.074482 0.002132 BFGS: 164 10:31:06 -1620.074504 0.000998 BFGS: 165 10:31:07 -1620.074505 0.000890 BFGS: 166 10:31:09 -1620.074515 0.000423 BFGS: 167 10:31:10 -1620.074516 0.000354 BFGS: 168 10:31:11 -1620.074516 0.000257 BFGS: 169 10:31:12 -1620.074516 0.000181 BFGS: 170 10:31:13 -1620.074516 0.000095 BFGS: 171 10:31:15 -1620.074516 0.000047 BFGS: 172 10:31:16 -1620.074516 0.000033 BFGS: 173 10:31:17 -1620.074516 0.000022 BFGS: 174 10:31:18 -1620.074516 0.000013 BFGS: 175 10:31:19 -1620.074516 0.000010 BFGS: 176 10:31:20 -1620.074516 0.000007 BFGS: 177 10:31:22 -1620.074516 0.000003 BFGS: 178 10:31:23 -1620.074516 0.000002 BFGS: 179 10:31:24 -1620.074516 0.000001 BFGS: 180 10:31:25 -1620.074516 0.000001 BFGS: 181 10:31:27 -1620.074516 0.000000 BFGS: 182 10:31:28 -1620.074516 0.000000 BFGS: 183 10:31:29 -1620.074516 0.000000 BFGS: 184 10:31:31 -1620.074516 0.000000 BFGS: 185 10:31:32 -1620.074516 0.000000 BFGS: 186 10:31:33 -1620.074516 0.000000 BFGS: 187 10:31:34 -1620.074516 0.000000 BFGS: 188 10:31:35 -1620.074516 0.000000 BFGS: 189 10:31:37 -1620.074516 0.000000 Minimization converged after 189 steps. Maximum force component: 8.550111429163107e-09 eV/Angstrom Maximum stress component: 1.4613266461366087e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.58772419e-01 2.94331546e-01 4.03784859e-01] [7.05668454e-01 1.64440873e-01 4.03784859e-01] [8.35559127e-01 5.41227581e-01 4.03784859e-01] [1.25439086e-01 6.27664879e-01 7.37118192e-01] [3.72335121e-01 4.97774207e-01 7.37118192e-01] [5.02225793e-01 8.74560914e-01 7.37118192e-01] [7.92105753e-01 9.60998213e-01 7.04515256e-02] [3.90017873e-02 8.31107540e-01 7.04515256e-02] [1.68892460e-01 2.07894247e-01 7.04515256e-02] [5.41227581e-01 7.05668454e-01 5.96215141e-01] [2.94331546e-01 8.35559127e-01 5.96215141e-01] [1.64440873e-01 4.58772419e-01 5.96215141e-01] [2.07894247e-01 3.90017873e-02 9.29548474e-01] [9.60998213e-01 1.68892460e-01 9.29548474e-01] [8.31107540e-01 7.92105753e-01 9.29548474e-01] [8.74560914e-01 3.72335121e-01 2.62881808e-01] [6.27664879e-01 5.02225793e-01 2.62881808e-01] [4.97774207e-01 1.25439086e-01 2.62881808e-01] [2.80677162e-01 7.97005350e-02 4.83079874e-01] [9.20299465e-01 2.00976627e-01 4.83079874e-01] [7.99023373e-01 7.19322838e-01 4.83079874e-01] [9.47343829e-01 4.13033868e-01 8.16413207e-01] [5.86966132e-01 5.34309960e-01 8.16413207e-01] [4.65690040e-01 5.26561714e-02 8.16413207e-01] [6.14010495e-01 7.46367202e-01 1.49746540e-01] [2.53632798e-01 8.67643294e-01 1.49746540e-01] [1.32356706e-01 3.85989505e-01 1.49746540e-01] [7.19322838e-01 9.20299465e-01 5.16920126e-01] [7.97005350e-02 7.99023373e-01 5.16920126e-01] [2.00976627e-01 2.80677162e-01 5.16920126e-01] [3.85989505e-01 2.53632798e-01 8.50253460e-01] [7.46367202e-01 1.32356706e-01 8.50253460e-01] [8.67643294e-01 6.14010495e-01 8.50253460e-01] [5.26561714e-02 5.86966132e-01 1.83586793e-01] [4.13033868e-01 4.65690040e-01 1.83586793e-01] [5.34309960e-01 9.47343829e-01 1.83586793e-01] [8.81766314e-01 9.69833578e-01 8.62070084e-01] [3.01664216e-02 9.11932736e-01 8.62070084e-01] [8.80672641e-02 1.18233686e-01 8.62070084e-01] [5.48432981e-01 3.03166912e-01 1.95403417e-01] [6.96833088e-01 2.45266069e-01 1.95403417e-01] [7.54733931e-01 4.51567019e-01 1.95403417e-01] [2.15099648e-01 6.36500245e-01 5.28736751e-01] [3.63499755e-01 5.78599403e-01 5.28736751e-01] [4.21400597e-01 7.84900352e-01 5.28736751e-01] [1.18233686e-01 3.01664216e-02 1.37929916e-01] [9.69833578e-01 8.80672641e-02 1.37929916e-01] [9.11932736e-01 8.81766314e-01 1.37929916e-01] [7.84900352e-01 3.63499755e-01 4.71263249e-01] [6.36500245e-01 4.21400597e-01 4.71263249e-01] [5.78599403e-01 2.15099648e-01 4.71263249e-01] [4.51567019e-01 6.96833088e-01 8.04596583e-01] [3.03166912e-01 7.54733931e-01 8.04596583e-01] [2.45266069e-01 5.48432981e-01 8.04596583e-01] [3.74932688e-01 4.21706416e-02 3.73200707e-01] [9.57829358e-01 3.32762046e-01 3.73200707e-01] [6.67237954e-01 6.25067312e-01 3.73200707e-01] [4.15993542e-02 3.75503975e-01 7.06534040e-01] [6.24496025e-01 6.66095379e-01 7.06534040e-01] [3.33904621e-01 9.58400646e-01 7.06534040e-01] [7.08266021e-01 7.08837308e-01 3.98673735e-02] [2.91162692e-01 9.99428713e-01 3.98673735e-02] [5.71287415e-04 2.91733979e-01 3.98673735e-02] [6.25067312e-01 9.57829358e-01 6.26799293e-01] [4.21706416e-02 6.67237954e-01 6.26799293e-01] [3.32762046e-01 3.74932688e-01 6.26799293e-01] [2.91733979e-01 2.91162692e-01 9.60132626e-01] [7.08837308e-01 5.71287415e-04 9.60132626e-01] [9.99428713e-01 7.08266021e-01 9.60132626e-01] [9.58400646e-01 6.24496025e-01 2.93465960e-01] [3.75503975e-01 3.33904621e-01 2.93465960e-01] [6.66095379e-01 4.15993542e-02 2.93465960e-01] [2.47634276e-01 1.66694724e-01 5.94018284e-01] [8.33305276e-01 8.09395521e-02 5.94018284e-01] [9.19060448e-01 7.52365724e-01 5.94018284e-01] [9.14300943e-01 5.00028058e-01 9.27351618e-01] [4.99971942e-01 4.14272885e-01 9.27351618e-01] [5.85727115e-01 8.56990569e-02 9.27351618e-01] [5.80967610e-01 8.33361391e-01 2.60684951e-01] [1.66638609e-01 7.47606219e-01 2.60684951e-01] [2.52393781e-01 4.19032390e-01 2.60684951e-01] [7.52365724e-01 8.33305276e-01 4.05981716e-01] [1.66694724e-01 9.19060448e-01 4.05981716e-01] [8.09395521e-02 2.47634276e-01 4.05981716e-01] [4.19032390e-01 1.66638609e-01 7.39315049e-01] [8.33361391e-01 2.52393781e-01 7.39315049e-01] [7.47606219e-01 5.80967610e-01 7.39315049e-01] [8.56990569e-02 4.99971942e-01 7.26483823e-02] [5.00028058e-01 5.85727115e-01 7.26483823e-02] [4.14272885e-01 9.14300943e-01 7.26483823e-02] [2.98683623e-01 3.47902440e-01 4.05545038e-01] [6.52097560e-01 9.50781183e-01 4.05545038e-01] [4.92188171e-02 7.01316377e-01 4.05545038e-01] [9.65350290e-01 6.81235773e-01 7.38878371e-01] [3.18764227e-01 2.84114516e-01 7.38878371e-01] [7.15885484e-01 3.46497104e-02 7.38878371e-01] [6.32016956e-01 1.45691067e-02 7.22117048e-02] [9.85430893e-01 6.17447850e-01 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1.97091771e-01] [5.61873735e-01 1.93509990e-01 1.97091771e-01] [2.69681786e-01 4.63816474e-02 4.06046421e-01] [9.53618353e-01 2.23300138e-01 4.06046421e-01] [7.76699862e-01 7.30318214e-01 4.06046421e-01] [9.36348452e-01 3.79714981e-01 7.39379754e-01] [6.20285019e-01 5.56633472e-01 7.39379754e-01] [4.43366528e-01 6.36515476e-02 7.39379754e-01] [6.03015119e-01 7.13048314e-01 7.27130875e-02] [2.86951686e-01 8.89966805e-01 7.27130875e-02] [1.10033195e-01 3.96984881e-01 7.27130875e-02] [7.30318214e-01 9.53618353e-01 5.93953579e-01] [4.63816474e-02 7.76699862e-01 5.93953579e-01] [2.23300138e-01 2.69681786e-01 5.93953579e-01] [3.96984881e-01 2.86951686e-01 9.27286912e-01] [7.13048314e-01 1.10033195e-01 9.27286912e-01] [8.89966805e-01 6.03015119e-01 9.27286912e-01] [6.36515476e-02 6.20285019e-01 2.60620246e-01] [3.79714981e-01 4.43366528e-01 2.60620246e-01] [5.56633472e-01 9.36348452e-01 2.60620246e-01] [3.31459935e-01 1.39282362e-01 5.52847543e-01] [8.60717638e-01 1.92177573e-01 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6.99310851e-01] [5.98242794e-01 9.85054570e-01 6.99310851e-01] [6.81612097e-01 9.46521557e-01 3.26441844e-02] [5.34784430e-02 7.35090540e-01 3.26441844e-02] [2.64909460e-01 3.18387903e-01 3.26441844e-02] [6.51721237e-01 7.20145110e-01 6.34022482e-01] [2.79854890e-01 9.31576127e-01 6.34022482e-01] [6.84238731e-02 3.48278763e-01 6.34022482e-01] [3.18387903e-01 5.34784430e-02 9.67355816e-01] [9.46521557e-01 2.64909460e-01 9.67355816e-01] [7.35090540e-01 6.81612097e-01 9.67355816e-01] [9.85054570e-01 3.86811776e-01 3.00689149e-01] [6.13188224e-01 5.98242794e-01 3.00689149e-01] [4.01757206e-01 1.49454301e-02 3.00689149e-01]] cellpar = Cell([[13.736378663136703, 1.1587292144103912e-12, -1.4701253035020566e-16], [-6.868189331569356, 11.896052878278303, -3.1075520892293707e-16], [2.443884097635417e-15, 2.510936491394053e-16, 20.281381703398225]]) forces = [[ 2.13307110e-09 -8.55011143e-09 -6.02866936e-10] [ 6.33807815e-09 6.12234948e-09 -6.02866936e-10] [-8.47114925e-09 2.42776195e-09 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[-4.44751275e-09 1.39680327e-09 3.25160877e-09] [ 1.01408926e-09 -4.55006066e-09 3.25160877e-09] [ 3.43342349e-09 3.15325739e-09 3.25160877e-09] [-4.44751275e-09 1.39680327e-09 3.25160877e-09] [-1.01408926e-09 4.55006066e-09 -3.25160877e-09] [-3.43342349e-09 -3.15325739e-09 -3.25160877e-09] [ 4.44751275e-09 -1.39680327e-09 -3.25160877e-09] [-1.01408926e-09 4.55006066e-09 -3.25160877e-09] [-3.43342349e-09 -3.15325739e-09 -3.25160877e-09] [ 4.44751275e-09 -1.39680327e-09 -3.25160877e-09] [-1.01408926e-09 4.55006066e-09 -3.25160877e-09] [-3.43342349e-09 -3.15325739e-09 -3.25160877e-09] [ 4.44751275e-09 -1.39680327e-09 -3.25160877e-09] [-1.10266807e-09 -8.94964803e-13 2.04811686e-09] [ 5.52109098e-10 -9.54491079e-10 2.04811686e-09] [ 5.50558973e-10 9.55386044e-10 2.04811686e-09] [-1.10266807e-09 -8.94964803e-13 2.04811686e-09] [ 5.52109098e-10 -9.54491079e-10 2.04811686e-09] [ 5.50558973e-10 9.55386044e-10 2.04811686e-09] [-1.10266807e-09 -8.94964803e-13 2.04811686e-09] [ 5.52109098e-10 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1.33130426e-09] [ 5.35878311e-09 -7.60791495e-10 1.33130426e-09] [-2.02052679e-09 5.02123806e-09 1.33130426e-09] [-3.33825632e-09 -4.26044656e-09 1.33130426e-09] [ 5.35878311e-09 -7.60791495e-10 1.33130426e-09] [-2.02052679e-09 5.02123806e-09 1.33130426e-09] [-3.33825632e-09 -4.26044656e-09 1.33130426e-09] [ 3.81813950e-10 -8.01046509e-10 5.18350112e-09] [ 5.02819651e-10 7.31183834e-10 5.18350112e-09] [-8.84633601e-10 6.98626743e-11 5.18350112e-09] [ 3.81813950e-10 -8.01046509e-10 5.18350112e-09] [ 5.02819651e-10 7.31183834e-10 5.18350112e-09] [-8.84633601e-10 6.98626743e-11 5.18350112e-09] [ 3.81813950e-10 -8.01046509e-10 5.18350112e-09] [ 5.02819651e-10 7.31183834e-10 5.18350112e-09] [-8.84633601e-10 6.98626743e-11 5.18350112e-09] [-3.81813950e-10 8.01046509e-10 -5.18350112e-09] [-5.02819651e-10 -7.31183834e-10 -5.18350112e-09] [ 8.84633601e-10 -6.98626743e-11 -5.18350112e-09] [-3.81813950e-10 8.01046509e-10 -5.18350112e-09] [-5.02819651e-10 -7.31183834e-10 -5.18350112e-09] [ 8.84633601e-10 -6.98626743e-11 -5.18350112e-09] [-3.81813950e-10 8.01046509e-10 -5.18350112e-09] [-5.02819651e-10 -7.31183834e-10 -5.18350112e-09] [ 8.84633601e-10 -6.98626743e-11 -5.18350112e-09] [-4.13969264e-09 2.82749022e-09 1.39163028e-09] [-3.78832043e-10 -4.99882410e-09 1.39163028e-09] [ 4.51852468e-09 2.17133388e-09 1.39163028e-09] [-4.13969264e-09 2.82749022e-09 1.39163028e-09] [-3.78832043e-10 -4.99882410e-09 1.39163028e-09] [ 4.51852468e-09 2.17133388e-09 1.39163028e-09] [-4.13969264e-09 2.82749022e-09 1.39163028e-09] [-3.78832043e-10 -4.99882410e-09 1.39163028e-09] [ 4.51852468e-09 2.17133388e-09 1.39163028e-09] [ 4.13969264e-09 -2.82749022e-09 -1.39163028e-09] [ 3.78832043e-10 4.99882410e-09 -1.39163028e-09] [-4.51852468e-09 -2.17133388e-09 -1.39163028e-09] [ 4.13969264e-09 -2.82749022e-09 -1.39163028e-09] [ 3.78832043e-10 4.99882410e-09 -1.39163028e-09] [-4.51852468e-09 -2.17133388e-09 -1.39163028e-09] [ 4.13969264e-09 -2.82749022e-09 -1.39163028e-09] [ 3.78832043e-10 4.99882410e-09 -1.39163028e-09] [-4.51852468e-09 -2.17133388e-09 -1.39163028e-09] [ 3.30150989e-09 2.81726699e-09 1.76556904e-09] [-4.09057973e-09 1.45055794e-09 1.76556904e-09] [ 7.89069837e-10 -4.26782493e-09 1.76556904e-09] [ 3.30150989e-09 2.81726699e-09 1.76556904e-09] [-4.09057973e-09 1.45055794e-09 1.76556904e-09] [ 7.89069837e-10 -4.26782493e-09 1.76556904e-09] [ 3.30150989e-09 2.81726699e-09 1.76556904e-09] [-4.09057973e-09 1.45055794e-09 1.76556904e-09] [ 7.89069837e-10 -4.26782493e-09 1.76556904e-09] [-3.30150989e-09 -2.81726699e-09 -1.76556904e-09] [ 4.09057973e-09 -1.45055794e-09 -1.76556904e-09] [-7.89069837e-10 4.26782493e-09 -1.76556904e-09] [-3.30150989e-09 -2.81726699e-09 -1.76556904e-09] [ 4.09057973e-09 -1.45055794e-09 -1.76556904e-09] [-7.89069837e-10 4.26782493e-09 -1.76556904e-09] [-3.30150989e-09 -2.81726699e-09 -1.76556904e-09] [ 4.09057973e-09 -1.45055794e-09 -1.76556904e-09] [-7.89069837e-10 4.26782493e-09 -1.76556904e-09] [-1.47371425e-09 9.21611186e-11 9.44878590e-10] [ 6.57043253e-10 -1.32235453e-09 9.44878590e-10] [ 8.16670993e-10 1.23019342e-09 9.44878590e-10] [-1.47371425e-09 9.21611186e-11 9.44878590e-10] [ 6.57043253e-10 -1.32235453e-09 9.44878590e-10] [ 8.16670993e-10 1.23019342e-09 9.44878590e-10] [-1.47371425e-09 9.21611186e-11 9.44878590e-10] [ 6.57043253e-10 -1.32235453e-09 9.44878590e-10] [ 8.16670993e-10 1.23019342e-09 9.44878590e-10] [ 1.47371425e-09 -9.21611186e-11 -9.44878590e-10] [-6.57043253e-10 1.32235453e-09 -9.44878590e-10] [-8.16670993e-10 -1.23019342e-09 -9.44878590e-10] [ 1.47371425e-09 -9.21611186e-11 -9.44878590e-10] [-6.57043253e-10 1.32235453e-09 -9.44878590e-10] [-8.16670993e-10 -1.23019342e-09 -9.44878590e-10] [ 1.47371425e-09 -9.21611186e-11 -9.44878590e-10] [-6.57043253e-10 1.32235453e-09 -9.44878590e-10] [-8.16670993e-10 -1.23019342e-09 -9.44878590e-10] [ 2.56062959e-09 3.97843803e-09 2.83709396e-09] [-4.72574319e-09 2.28351257e-10 2.83709396e-09] [ 2.16511361e-09 -4.20678929e-09 2.83709396e-09] [ 2.56062959e-09 3.97843803e-09 2.83709396e-09] [-4.72574319e-09 2.28351257e-10 2.83709396e-09] [ 2.16511361e-09 -4.20678929e-09 2.83709396e-09] [ 2.56062959e-09 3.97843803e-09 2.83709396e-09] [-4.72574319e-09 2.28351257e-10 2.83709396e-09] [ 2.16511361e-09 -4.20678929e-09 2.83709396e-09] [-2.56062959e-09 -3.97843803e-09 -2.83709396e-09] [ 4.72574319e-09 -2.28351257e-10 -2.83709396e-09] [-2.16511361e-09 4.20678929e-09 -2.83709396e-09] [-2.56062959e-09 -3.97843803e-09 -2.83709396e-09] [ 4.72574319e-09 -2.28351257e-10 -2.83709396e-09] [-2.16511361e-09 4.20678929e-09 -2.83709396e-09] [-2.56062959e-09 -3.97843803e-09 -2.83709396e-09] [ 4.72574319e-09 -2.28351257e-10 -2.83709396e-09] [-2.16511361e-09 4.20678929e-09 -2.83709396e-09] [-5.33354926e-09 1.97617307e-09 -1.21069736e-10] [ 9.55358551e-10 -5.60707569e-09 -1.21069736e-10] [ 4.37819071e-09 3.63090262e-09 -1.21069736e-10] [-5.33354926e-09 1.97617307e-09 -1.21069736e-10] [ 9.55358551e-10 -5.60707569e-09 -1.21069736e-10] [ 4.37819071e-09 3.63090262e-09 -1.21069736e-10] [-5.33354926e-09 1.97617307e-09 -1.21069736e-10] [ 9.55358551e-10 -5.60707569e-09 -1.21069736e-10] [ 4.37819071e-09 3.63090262e-09 -1.21069736e-10] [ 5.33354926e-09 -1.97617307e-09 1.21069736e-10] [-9.55358551e-10 5.60707569e-09 1.21069736e-10] [-4.37819071e-09 -3.63090262e-09 1.21069736e-10] [ 5.33354926e-09 -1.97617307e-09 1.21069736e-10] [-9.55358551e-10 5.60707569e-09 1.21069736e-10] [-4.37819071e-09 -3.63090262e-09 1.21069736e-10] [ 5.33354926e-09 -1.97617307e-09 1.21069736e-10] [-9.55358551e-10 5.60707569e-09 1.21069736e-10] [-4.37819071e-09 -3.63090262e-09 1.21069736e-10] [-5.90921269e-10 2.82042872e-09 7.65995256e-10] [-2.14710229e-09 -1.92196719e-09 7.65995256e-10] [ 2.73802356e-09 -8.98461530e-10 7.65995256e-10] [-5.90921269e-10 2.82042872e-09 7.65995256e-10] [-2.14710229e-09 -1.92196719e-09 7.65995256e-10] [ 2.73802356e-09 -8.98461530e-10 7.65995256e-10] [-5.90921269e-10 2.82042872e-09 7.65995256e-10] [-2.14710229e-09 -1.92196719e-09 7.65995256e-10] [ 2.73802356e-09 -8.98461530e-10 7.65995256e-10] [ 5.90921269e-10 -2.82042872e-09 -7.65995256e-10] [ 2.14710229e-09 1.92196719e-09 -7.65995256e-10] [-2.73802356e-09 8.98461530e-10 -7.65995256e-10] [ 5.90921269e-10 -2.82042872e-09 -7.65995256e-10] [ 2.14710229e-09 1.92196719e-09 -7.65995256e-10] [-2.73802356e-09 8.98461530e-10 -7.65995256e-10] [ 5.90921269e-10 -2.82042872e-09 -7.65995256e-10] [ 2.14710229e-09 1.92196719e-09 -7.65995256e-10] [-2.73802356e-09 8.98461530e-10 -7.65995256e-10]] stress = [ 2.94354874e-11 2.94354874e-11 1.46132665e-10 -2.05611152e-25 -7.47176878e-26 7.14506036e-28] energy per atom = -7.500344982584062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0