element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP72_180_4k_gik Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.3663', '0.74930757', '0.62019243', '0.56290899', '0.59519098', '0.065450774', '0.065991815', '0.53834361', '0.18145292', '0.081814942', '0.63779502', '0.93361528', '0.073738267', '0.43168731', '0.1780454', '0.24295717', '0.43977424', '0.1636624', '0.11714026'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.06545077 0.47025979 0.73265848] [0.18145292 0.64310931 0.74848161] [0.93361528 0.29582026 0.74040493] [0.1780454 0.74635809 0.90962384] [0.37980757 0. 0. ] [0.56290899 0.12581798 0. ] [0.1636624 0.72388816 0.78380693]] spacegroup = 180 cell = [[17.3663, 0, 0], [-8.68315, 15.039656969742, 0], [0, 0, 13.0127]] ========================================= Step Time Energy fmax BFGS: 0 11:28:40 -81.923677 4.6560 BFGS: 1 11:28:40 -85.468037 3.3861 BFGS: 2 11:28:40 -88.349989 2.1807 BFGS: 3 11:28:40 -90.400055 1.0549 BFGS: 4 11:28:40 -91.462076 0.5922 BFGS: 5 11:28:40 -91.650291 0.4668 BFGS: 6 11:28:40 -91.757715 0.4776 BFGS: 7 11:28:40 -91.907053 0.4856 BFGS: 8 11:28:40 -92.066986 0.4996 BFGS: 9 11:28:40 -92.273885 0.6241 BFGS: 10 11:28:40 -92.504747 0.8345 BFGS: 11 11:28:40 -92.744480 1.1220 BFGS: 12 11:28:40 -92.986856 1.5269 BFGS: 13 11:28:40 -93.226446 1.9564 BFGS: 14 11:28:40 -93.463118 2.4000 BFGS: 15 11:28:41 -93.710777 2.8358 BFGS: 16 11:28:41 -94.006539 3.2265 BFGS: 17 11:28:41 -94.404811 3.5210 BFGS: 18 11:28:41 -94.951570 3.6703 BFGS: 19 11:28:41 -95.657565 3.6449 BFGS: 20 11:28:41 -96.477692 3.4547 BFGS: 21 11:28:41 -97.341193 3.1527 BFGS: 22 11:28:41 -98.206046 2.8074 BFGS: 23 11:28:41 -99.041225 2.4002 BFGS: 24 11:28:41 -99.811509 1.9503 BFGS: 25 11:28:41 -100.476450 1.4732 BFGS: 26 11:28:41 -100.991964 0.9847 BFGS: 27 11:28:41 -101.319809 0.4970 BFGS: 28 11:28:41 -101.433827 0.2936 BFGS: 29 11:28:41 -101.476910 0.2712 BFGS: 30 11:28:41 -101.563557 0.2413 BFGS: 31 11:28:41 -101.606782 0.2195 BFGS: 32 11:28:41 -101.636434 0.1911 BFGS: 33 11:28:41 -101.655387 0.1298 BFGS: 34 11:28:41 -101.666683 0.0836 BFGS: 35 11:28:41 -101.673179 0.1056 BFGS: 36 11:28:41 -101.679963 0.1065 BFGS: 37 11:28:41 -101.689603 0.1329 BFGS: 38 11:28:41 -101.703840 0.1343 BFGS: 39 11:28:41 -101.719157 0.1165 BFGS: 40 11:28:41 -101.730434 0.1173 BFGS: 41 11:28:41 -101.737689 0.0967 BFGS: 42 11:28:41 -101.743630 0.0782 BFGS: 43 11:28:41 -101.749450 0.0736 BFGS: 44 11:28:41 -101.754280 0.0771 BFGS: 45 11:28:42 -101.757926 0.0702 BFGS: 46 11:28:42 -101.761196 0.0719 BFGS: 47 11:28:42 -101.764294 0.0772 BFGS: 48 11:28:42 -101.766723 0.0807 BFGS: 49 11:28:42 -101.768475 0.0835 BFGS: 50 11:28:42 -101.770128 0.0842 BFGS: 51 11:28:42 -101.772415 0.0828 BFGS: 52 11:28:42 -101.775902 0.0792 BFGS: 53 11:28:43 -101.780805 0.0871 BFGS: 54 11:28:43 -101.785897 0.0852 BFGS: 55 11:28:43 -101.791368 0.0954 BFGS: 56 11:28:43 -101.797076 0.1011 BFGS: 57 11:28:43 -101.802883 0.1041 BFGS: 58 11:28:43 -101.808704 0.1053 BFGS: 59 11:28:43 -101.814478 0.1052 BFGS: 60 11:28:43 -101.820163 0.1043 BFGS: 61 11:28:44 -101.825733 0.1027 BFGS: 62 11:28:44 -101.831176 0.1005 BFGS: 63 11:28:44 -101.836484 0.0978 BFGS: 64 11:28:44 -101.841657 0.0946 BFGS: 65 11:28:44 -101.846701 0.0912 BFGS: 66 11:28:45 -101.851622 0.0873 BFGS: 67 11:28:45 -101.856430 0.0832 BFGS: 68 11:28:45 -101.861136 0.0789 BFGS: 69 11:28:45 -101.865743 0.0743 BFGS: 70 11:28:45 -101.870286 0.0693 BFGS: 71 11:28:45 -101.874786 0.0667 BFGS: 72 11:28:46 -101.879234 0.0675 BFGS: 73 11:28:46 -101.883631 0.0677 BFGS: 74 11:28:46 -101.887983 0.0694 BFGS: 75 11:28:46 -101.892295 0.0722 BFGS: 76 11:28:46 -101.896574 0.0748 BFGS: 77 11:28:46 -101.900824 0.0772 BFGS: 78 11:28:46 -101.905049 0.0793 BFGS: 79 11:28:46 -101.909249 0.0810 BFGS: 80 11:28:46 -101.913427 0.0824 BFGS: 81 11:28:46 -101.917582 0.0835 BFGS: 82 11:28:46 -101.921712 0.0841 BFGS: 83 11:28:47 -101.925815 0.0844 BFGS: 84 11:28:47 -101.929890 0.0841 BFGS: 85 11:28:47 -101.933932 0.0835 BFGS: 86 11:28:47 -101.937940 0.0824 BFGS: 87 11:28:47 -101.941913 0.0808 BFGS: 88 11:28:47 -101.945851 0.0787 BFGS: 89 11:28:47 -101.949758 0.0761 BFGS: 90 11:28:47 -101.953641 0.0731 BFGS: 91 11:28:47 -101.957513 0.0696 BFGS: 92 11:28:47 -101.961395 0.0657 BFGS: 93 11:28:47 -101.965315 0.0666 BFGS: 94 11:28:48 -101.969313 0.0690 BFGS: 95 11:28:48 -101.973439 0.0706 BFGS: 96 11:28:48 -101.977755 0.0711 BFGS: 97 11:28:48 -101.982334 0.0703 BFGS: 98 11:28:48 -101.987253 0.0717 BFGS: 99 11:28:48 -101.992588 0.0744 BFGS: 100 11:28:48 -101.998399 0.0817 BFGS: 101 11:28:49 -102.004714 0.0912 BFGS: 102 11:28:49 -102.011503 0.0977 BFGS: 103 11:28:49 -102.018641 0.0997 BFGS: 104 11:28:49 -102.025861 0.0949 BFGS: 105 11:28:49 -102.032707 0.0803 BFGS: 106 11:28:49 -102.038543 0.0572 BFGS: 107 11:28:49 -102.041995 0.0424 BFGS: 108 11:28:49 -102.044611 0.0349 BFGS: 109 11:28:50 -102.045905 0.0257 BFGS: 110 11:28:50 -102.046667 0.0225 BFGS: 111 11:28:50 -102.047271 0.0183 BFGS: 112 11:28:50 -102.047656 0.0125 BFGS: 113 11:28:50 -102.047863 0.0079 BFGS: 114 11:28:50 -102.048002 0.0073 BFGS: 115 11:28:50 -102.048099 0.0072 BFGS: 116 11:28:50 -102.048140 0.0070 BFGS: 117 11:28:50 -102.048153 0.0069 BFGS: 118 11:28:50 -102.048162 0.0068 BFGS: 119 11:28:50 -102.048183 0.0066 BFGS: 120 11:28:50 -102.048220 0.0062 BFGS: 121 11:28:50 -102.048268 0.0056 BFGS: 122 11:28:50 -102.048302 0.0052 BFGS: 123 11:28:50 -102.048314 0.0052 BFGS: 124 11:28:50 -102.048320 0.0053 BFGS: 125 11:28:50 -102.048326 0.0053 BFGS: 126 11:28:51 -102.048334 0.0053 BFGS: 127 11:28:51 -102.048339 0.0052 BFGS: 128 11:28:51 -102.048342 0.0050 BFGS: 129 11:28:51 -102.048345 0.0048 BFGS: 130 11:28:51 -102.048348 0.0046 BFGS: 131 11:28:51 -102.048350 0.0045 BFGS: 132 11:28:51 -102.048353 0.0045 BFGS: 133 11:28:51 -102.048357 0.0045 BFGS: 134 11:28:51 -102.048368 0.0045 BFGS: 135 11:28:51 -102.048394 0.0050 BFGS: 136 11:28:51 -102.048460 0.0069 BFGS: 137 11:28:51 -102.048616 0.0097 BFGS: 138 11:28:51 -102.048786 0.0115 BFGS: 139 11:28:51 -102.048975 0.0128 BFGS: 140 11:28:51 -102.049177 0.0139 BFGS: 141 11:28:51 -102.049388 0.0146 BFGS: 142 11:28:51 -102.049607 0.0152 BFGS: 143 11:28:51 -102.049830 0.0157 BFGS: 144 11:28:51 -102.050058 0.0161 BFGS: 145 11:28:51 -102.050288 0.0164 BFGS: 146 11:28:51 -102.050520 0.0168 BFGS: 147 11:28:51 -102.050753 0.0172 BFGS: 148 11:28:51 -102.050988 0.0175 BFGS: 149 11:28:51 -102.051223 0.0177 BFGS: 150 11:28:51 -102.051458 0.0179 BFGS: 151 11:28:51 -102.051693 0.0181 BFGS: 152 11:28:51 -102.051927 0.0182 BFGS: 153 11:28:51 -102.052161 0.0183 BFGS: 154 11:28:51 -102.052393 0.0183 BFGS: 155 11:28:51 -102.052625 0.0183 BFGS: 156 11:28:51 -102.052855 0.0183 BFGS: 157 11:28:51 -102.053084 0.0183 BFGS: 158 11:28:51 -102.053311 0.0182 BFGS: 159 11:28:51 -102.053537 0.0181 BFGS: 160 11:28:51 -102.053760 0.0180 BFGS: 161 11:28:51 -102.053982 0.0179 BFGS: 162 11:28:51 -102.054201 0.0178 BFGS: 163 11:28:51 -102.054418 0.0177 BFGS: 164 11:28:51 -102.054633 0.0175 BFGS: 165 11:28:51 -102.054846 0.0174 BFGS: 166 11:28:51 -102.055056 0.0172 BFGS: 167 11:28:51 -102.055264 0.0170 BFGS: 168 11:28:51 -102.055469 0.0168 BFGS: 169 11:28:51 -102.055672 0.0166 BFGS: 170 11:28:51 -102.055872 0.0164 BFGS: 171 11:28:51 -102.056070 0.0162 BFGS: 172 11:28:51 -102.056265 0.0160 BFGS: 173 11:28:52 -102.056457 0.0158 BFGS: 174 11:28:52 -102.056646 0.0156 BFGS: 175 11:28:52 -102.056833 0.0154 BFGS: 176 11:28:52 -102.057017 0.0152 BFGS: 177 11:28:52 -102.057198 0.0150 BFGS: 178 11:28:52 -102.057377 0.0147 BFGS: 179 11:28:52 -102.057552 0.0145 BFGS: 180 11:28:52 -102.057725 0.0143 BFGS: 181 11:28:52 -102.057895 0.0141 BFGS: 182 11:28:52 -102.058063 0.0138 BFGS: 183 11:28:52 -102.058227 0.0136 BFGS: 184 11:28:52 -102.058389 0.0134 BFGS: 185 11:28:52 -102.058547 0.0131 BFGS: 186 11:28:52 -102.058703 0.0129 BFGS: 187 11:28:52 -102.058856 0.0127 BFGS: 188 11:28:52 -102.059007 0.0124 BFGS: 189 11:28:52 -102.059154 0.0122 BFGS: 190 11:28:52 -102.059299 0.0120 BFGS: 191 11:28:52 -102.059441 0.0117 BFGS: 192 11:28:52 -102.059580 0.0115 BFGS: 193 11:28:52 -102.059716 0.0113 BFGS: 194 11:28:52 -102.059849 0.0110 BFGS: 195 11:28:52 -102.059979 0.0108 BFGS: 196 11:28:52 -102.060107 0.0106 BFGS: 197 11:28:52 -102.060232 0.0103 BFGS: 198 11:28:52 -102.060354 0.0101 BFGS: 199 11:28:52 -102.060473 0.0099 BFGS: 200 11:28:52 -102.060589 0.0096 BFGS: 201 11:28:52 -102.060703 0.0094 BFGS: 202 11:28:52 -102.060813 0.0091 BFGS: 203 11:28:52 -102.060921 0.0089 BFGS: 204 11:28:52 -102.061026 0.0087 BFGS: 205 11:28:52 -102.061128 0.0084 BFGS: 206 11:28:52 -102.061228 0.0082 BFGS: 207 11:28:52 -102.061324 0.0080 BFGS: 208 11:28:52 -102.061418 0.0077 BFGS: 209 11:28:52 -102.061509 0.0075 BFGS: 210 11:28:52 -102.061597 0.0073 BFGS: 211 11:28:53 -102.061683 0.0070 BFGS: 212 11:28:53 -102.061765 0.0068 BFGS: 213 11:28:53 -102.061845 0.0066 BFGS: 214 11:28:53 -102.061922 0.0063 BFGS: 215 11:28:53 -102.061996 0.0061 BFGS: 216 11:28:53 -102.062067 0.0059 BFGS: 217 11:28:53 -102.062136 0.0056 BFGS: 218 11:28:53 -102.062202 0.0054 BFGS: 219 11:28:53 -102.062265 0.0052 BFGS: 220 11:28:53 -102.062325 0.0049 BFGS: 221 11:28:53 -102.062382 0.0047 BFGS: 222 11:28:53 -102.062437 0.0045 BFGS: 223 11:28:53 -102.062489 0.0042 BFGS: 224 11:28:53 -102.062538 0.0040 BFGS: 225 11:28:53 -102.062584 0.0038 BFGS: 226 11:28:53 -102.062628 0.0035 BFGS: 227 11:28:53 -102.062668 0.0033 BFGS: 228 11:28:53 -102.062706 0.0031 BFGS: 229 11:28:53 -102.062742 0.0028 BFGS: 230 11:28:53 -102.062774 0.0026 BFGS: 231 11:28:53 -102.062804 0.0024 BFGS: 232 11:28:53 -102.062831 0.0021 BFGS: 233 11:28:53 -102.062855 0.0019 BFGS: 234 11:28:53 -102.062877 0.0017 BFGS: 235 11:28:54 -102.062896 0.0015 BFGS: 236 11:28:54 -102.062912 0.0012 BFGS: 237 11:28:54 -102.062925 0.0010 BFGS: 238 11:28:54 -102.062936 0.0008 BFGS: 239 11:28:54 -102.062943 0.0005 BFGS: 240 11:28:54 -102.062949 0.0003 BFGS: 241 11:28:54 -102.062951 0.0001 BFGS: 242 11:28:54 -102.062951 0.0000 BFGS: 243 11:28:54 -102.062951 0.0000 BFGS: 244 11:28:54 -102.062951 0.0000 BFGS: 245 11:28:54 -102.062951 0.0000 BFGS: 246 11:28:55 -102.062951 0.0000 BFGS: 247 11:28:55 -102.062951 0.0000 BFGS: 248 11:28:55 -102.062951 0.0000 BFGS: 249 11:28:55 -102.062951 0.0000 BFGS: 250 11:28:55 -102.062951 0.0000 BFGS: 251 11:28:55 -102.062951 0.0000 BFGS: 252 11:28:55 -102.062951 0.0000 BFGS: 253 11:28:55 -102.062951 0.0000 BFGS: 254 11:28:55 -102.062951 0.0000 BFGS: 255 11:28:55 -102.062951 0.0000 BFGS: 256 11:28:55 -102.062951 0.0000 Minimization converged after 256 steps. Maximum force component: 5.117433537763068e-09 eV/Angstrom Maximum stress component: 1.9348907638058993e-11 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', '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 = [[6.52410214e-02 4.75305438e-01 7.21731909e-01] [5.24694562e-01 5.89935583e-01 3.88398576e-01] [4.10064417e-01 9.34758979e-01 5.50652425e-02] [9.34758979e-01 5.24694562e-01 7.21731909e-01] [4.75305438e-01 4.10064417e-01 3.88398576e-01] [5.89935583e-01 6.52410214e-02 5.50652425e-02] [4.75305438e-01 6.52410214e-02 9.44934758e-01] [5.89935583e-01 5.24694562e-01 2.78268091e-01] [9.34758979e-01 4.10064417e-01 6.11601424e-01] [5.24694562e-01 9.34758979e-01 9.44934758e-01] [4.10064417e-01 4.75305438e-01 2.78268091e-01] [6.52410214e-02 5.89935583e-01 6.11601424e-01] [1.70657638e-01 6.36664724e-01 7.53322712e-01] [3.63335276e-01 5.33992913e-01 4.19989379e-01] [4.66007087e-01 8.29342362e-01 8.66560457e-02] [8.29342362e-01 3.63335276e-01 7.53322712e-01] [6.36664724e-01 4.66007087e-01 4.19989379e-01] [5.33992913e-01 1.70657638e-01 8.66560457e-02] [6.36664724e-01 1.70657638e-01 9.13343954e-01] [5.33992913e-01 3.63335276e-01 2.46677288e-01] [8.29342362e-01 4.66007087e-01 5.80010621e-01] [3.63335276e-01 8.29342362e-01 9.13343954e-01] [4.66007087e-01 6.36664724e-01 2.46677288e-01] [1.70657638e-01 5.33992913e-01 5.80010621e-01] [9.39479731e-01 3.20060697e-01 7.51821797e-01] [6.79939303e-01 6.19419034e-01 4.18488464e-01] [3.80580966e-01 6.05202686e-02 8.51551305e-02] [6.05202686e-02 6.79939303e-01 7.51821797e-01] [3.20060697e-01 3.80580966e-01 4.18488464e-01] [6.19419034e-01 9.39479731e-01 8.51551305e-02] [3.20060697e-01 9.39479731e-01 9.14844870e-01] [6.19419034e-01 6.79939303e-01 2.48178203e-01] [6.05202686e-02 3.80580966e-01 5.81511536e-01] [6.79939303e-01 6.05202686e-02 9.14844870e-01] [3.80580966e-01 3.20060697e-01 2.48178203e-01] [9.39479731e-01 6.19419034e-01 5.81511536e-01] [1.68637573e-01 7.31356172e-01 9.17562742e-01] [2.68643828e-01 4.37281400e-01 5.84229408e-01] [5.62718600e-01 8.31362427e-01 2.50896075e-01] [8.31362427e-01 2.68643828e-01 9.17562742e-01] [7.31356172e-01 5.62718600e-01 5.84229408e-01] [4.37281400e-01 1.68637573e-01 2.50896075e-01] [7.31356172e-01 1.68637573e-01 7.49103925e-01] [4.37281400e-01 2.68643828e-01 8.24372584e-02] [8.31362427e-01 5.62718600e-01 4.15770592e-01] [2.68643828e-01 8.31362427e-01 7.49103925e-01] [5.62718600e-01 7.31356172e-01 8.24372584e-02] [1.68637573e-01 4.37281400e-01 4.15770592e-01] [3.88501641e-01 5.90557631e-17 1.00000000e+00] [9.52225391e-17 3.88501641e-01 6.66666667e-01] [6.11498359e-01 6.11498359e-01 3.33333333e-01] [6.11498359e-01 5.90557631e-17 1.00000000e+00] [2.38056348e-16 6.11498359e-01 6.66666667e-01] [3.88501641e-01 3.88501641e-01 3.33333333e-01] [5.63412686e-01 1.26825372e-01 1.00000000e+00] [8.73174628e-01 4.36587314e-01 6.66666667e-01] [5.63412686e-01 4.36587314e-01 3.33333333e-01] [4.36587314e-01 8.73174628e-01 1.00000000e+00] [1.26825372e-01 5.63412686e-01 6.66666667e-01] [4.36587314e-01 5.63412686e-01 3.33333333e-01] [1.46408167e-01 6.99984157e-01 8.01501717e-01] [3.00015843e-01 4.46424010e-01 4.68168384e-01] [5.53575990e-01 8.53591833e-01 1.34835051e-01] [8.53591833e-01 3.00015843e-01 8.01501717e-01] [6.99984157e-01 5.53575990e-01 4.68168384e-01] [4.46424010e-01 1.46408167e-01 1.34835051e-01] [6.99984157e-01 1.46408167e-01 8.65164949e-01] [4.46424010e-01 3.00015843e-01 1.98498283e-01] [8.53591833e-01 5.53575990e-01 5.31831616e-01] [3.00015843e-01 8.53591833e-01 8.65164949e-01] [5.53575990e-01 6.99984157e-01 1.98498283e-01] [1.46408167e-01 4.46424010e-01 5.31831616e-01]] cellpar = Cell([[18.654793877086483, 2.991971566607086e-17, 7.105805580834126e-38], [-9.327396938543242, 16.15552539991931, 8.251036684281882e-37], [5.4609988347041675e-37, 5.687105853286001e-36, 12.402152594150198]]) forces = [[ 8.46075232e-10 -2.03082749e-09 2.09572857e-11] [ 1.33571058e-09 1.74813639e-09 2.09572857e-11] [-2.18178582e-09 2.82691102e-10 2.09572857e-11] [-8.46075232e-10 2.03082749e-09 2.09572857e-11] [-1.33571058e-09 -1.74813639e-09 2.09572857e-11] [ 2.18178582e-09 -2.82691102e-10 2.09572857e-11] [-2.18178582e-09 -2.82691102e-10 -2.09572857e-11] [ 8.46075232e-10 2.03082749e-09 -2.09572857e-11] [ 1.33571058e-09 -1.74813639e-09 -2.09572857e-11] [ 2.18178582e-09 2.82691102e-10 -2.09572857e-11] [-8.46075232e-10 -2.03082749e-09 -2.09572857e-11] [-1.33571058e-09 1.74813639e-09 -2.09572857e-11] [ 9.79492757e-10 -1.24291517e-09 -1.87292733e-09] [ 5.86649731e-10 1.46972319e-09 -1.87292733e-09] [-1.56614249e-09 -2.26808027e-10 -1.87292733e-09] [-9.79492757e-10 1.24291517e-09 -1.87292733e-09] [-5.86649731e-10 -1.46972319e-09 -1.87292733e-09] [ 1.56614249e-09 2.26808027e-10 -1.87292733e-09] [-1.56614249e-09 2.26808027e-10 1.87292733e-09] [ 9.79492757e-10 1.24291517e-09 1.87292733e-09] [ 5.86649731e-10 -1.46972319e-09 1.87292733e-09] [ 1.56614249e-09 -2.26808027e-10 1.87292733e-09] [-9.79492757e-10 -1.24291517e-09 1.87292733e-09] [-5.86649731e-10 1.46972319e-09 1.87292733e-09] [-9.40851425e-10 2.67629526e-10 -2.64131210e-10] [ 2.38651744e-10 -9.48615998e-10 -2.64131210e-10] [ 7.02199681e-10 6.80986472e-10 -2.64131210e-10] [ 9.40851425e-10 -2.67629526e-10 -2.64131210e-10] [-2.38651744e-10 9.48615998e-10 -2.64131210e-10] [-7.02199681e-10 -6.80986472e-10 -2.64131210e-10] [ 7.02199681e-10 -6.80986472e-10 2.64131210e-10] [-9.40851425e-10 -2.67629526e-10 2.64131210e-10] [ 2.38651744e-10 9.48615998e-10 2.64131210e-10] [-7.02199681e-10 6.80986472e-10 2.64131210e-10] [ 9.40851425e-10 2.67629526e-10 2.64131210e-10] [-2.38651744e-10 -9.48615998e-10 2.64131210e-10] [ 4.93702858e-10 2.00730431e-09 5.11743354e-09] [-1.98522796e-09 -5.76092939e-10 5.11743354e-09] [ 1.49152510e-09 -1.43121137e-09 5.11743354e-09] [-4.93702858e-10 -2.00730431e-09 5.11743354e-09] [ 1.98522796e-09 5.76092939e-10 5.11743354e-09] [-1.49152510e-09 1.43121137e-09 5.11743354e-09] [ 1.49152510e-09 1.43121137e-09 -5.11743354e-09] [ 4.93702858e-10 -2.00730431e-09 -5.11743354e-09] [-1.98522796e-09 5.76092939e-10 -5.11743354e-09] [-1.49152510e-09 -1.43121137e-09 -5.11743354e-09] [-4.93702858e-10 2.00730431e-09 -5.11743354e-09] [ 1.98522796e-09 -5.76092939e-10 -5.11743354e-09] [ 4.44767680e-09 7.13133588e-27 1.63059555e-30] [-2.22383840e-09 3.85180109e-09 -4.07648888e-31] [-2.22383840e-09 -3.85180109e-09 -6.52238221e-30] [-4.44767680e-09 -7.13558404e-27 1.63059555e-30] [ 2.22383840e-09 -3.85180109e-09 1.63059555e-30] [ 2.22383840e-09 3.85180109e-09 2.13662919e-46] [ 6.93448877e-26 -1.22953282e-09 8.15297777e-31] [ 1.06480665e-09 6.14766409e-10 1.63059555e-30] [-1.06480665e-09 6.14766409e-10 2.86937071e-47] [-1.55586261e-25 1.22953282e-09 2.54780555e-30] [-1.06480665e-09 -6.14766409e-10 -1.63059555e-30] [ 1.06480665e-09 -6.14766409e-10 1.63059555e-30] [-2.65979920e-09 2.01838313e-10 -4.17359913e-09] [ 1.15510249e-09 -2.40437283e-09 -4.17359913e-09] [ 1.50469671e-09 2.20253452e-09 -4.17359913e-09] [ 2.65979920e-09 -2.01838313e-10 -4.17359913e-09] [-1.15510249e-09 2.40437283e-09 -4.17359913e-09] [-1.50469671e-09 -2.20253452e-09 -4.17359913e-09] [ 1.50469671e-09 -2.20253452e-09 4.17359913e-09] [-2.65979920e-09 -2.01838313e-10 4.17359913e-09] [ 1.15510249e-09 2.40437283e-09 4.17359913e-09] [-1.50469671e-09 2.20253452e-09 4.17359913e-09] [ 2.65979920e-09 2.01838313e-10 4.17359913e-09] [-1.15510249e-09 -2.40437283e-09 4.17359913e-09]] stress = [ 1.93489076e-11 1.93489076e-11 -1.64850317e-11 -1.46380188e-47 -3.09060457e-48 2.03276680e-27] energy per atom = -1.4175409876401401 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0