element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 18:20:52 -59.016165 2.0801 BFGS: 1 18:20:53 -60.218237 1.4387 BFGS: 2 18:20:53 -61.277467 0.6408 BFGS: 3 18:20:53 -61.417411 0.5521 BFGS: 4 18:20:53 -61.516108 0.4059 BFGS: 5 18:20:53 -61.613856 0.4319 BFGS: 6 18:20:53 -61.654447 0.4312 BFGS: 7 18:20:53 -61.704937 0.4179 BFGS: 8 18:20:53 -61.753862 0.4081 BFGS: 9 18:20:53 -61.815127 0.4037 BFGS: 10 18:20:53 -61.867865 0.4054 BFGS: 11 18:20:53 -61.910885 0.4112 BFGS: 12 18:20:53 -61.945501 0.4180 BFGS: 13 18:20:53 -61.975502 0.4226 BFGS: 14 18:20:53 -62.003490 0.4236 BFGS: 15 18:20:53 -62.031248 0.4211 BFGS: 16 18:20:53 -62.059895 0.4159 BFGS: 17 18:20:53 -62.089867 0.4088 BFGS: 18 18:20:53 -62.121023 0.4008 BFGS: 19 18:20:53 -62.152981 0.3922 BFGS: 20 18:20:53 -62.185385 0.3834 BFGS: 21 18:20:53 -62.217935 0.3745 BFGS: 22 18:20:53 -62.250450 0.3660 BFGS: 23 18:20:53 -62.282839 0.3574 BFGS: 24 18:20:53 -62.314870 0.3489 BFGS: 25 18:20:53 -62.346394 0.3405 BFGS: 26 18:20:53 -62.377313 0.3321 BFGS: 27 18:20:53 -62.407558 0.3239 BFGS: 28 18:20:53 -62.437083 0.3159 BFGS: 29 18:20:53 -62.465861 0.3079 BFGS: 30 18:20:53 -62.493873 0.3001 BFGS: 31 18:20:53 -62.521112 0.2924 BFGS: 32 18:20:53 -62.547579 0.2849 BFGS: 33 18:20:53 -62.573266 0.2775 BFGS: 34 18:20:53 -62.598178 0.2703 BFGS: 35 18:20:53 -62.622330 0.2633 BFGS: 36 18:20:53 -62.645715 0.2564 BFGS: 37 18:20:53 -62.668374 0.2496 BFGS: 38 18:20:53 -62.690335 0.2430 BFGS: 39 18:20:53 -62.711622 0.2365 BFGS: 40 18:20:53 -62.732258 0.2305 BFGS: 41 18:20:53 -62.752166 0.2246 BFGS: 42 18:20:53 -62.771434 0.2188 BFGS: 43 18:20:53 -62.790129 0.2134 BFGS: 44 18:20:53 -62.808260 0.2081 BFGS: 45 18:20:53 -62.825863 0.2029 BFGS: 46 18:20:53 -62.842982 0.1978 BFGS: 47 18:20:53 -62.859655 0.1928 BFGS: 48 18:20:53 -62.875911 0.1880 BFGS: 49 18:20:53 -62.891778 0.1832 BFGS: 50 18:20:53 -62.907283 0.1785 BFGS: 51 18:20:53 -62.922453 0.1740 BFGS: 52 18:20:53 -62.937316 0.1695 BFGS: 53 18:20:53 -62.951898 0.1703 BFGS: 54 18:20:53 -62.966229 0.1764 BFGS: 55 18:20:53 -62.980337 0.1823 BFGS: 56 18:20:53 -62.994248 0.1882 BFGS: 57 18:20:53 -63.007991 0.1940 BFGS: 58 18:20:53 -63.021590 0.1997 BFGS: 59 18:20:53 -63.035074 0.2053 BFGS: 60 18:20:53 -63.048465 0.2108 BFGS: 61 18:20:53 -63.061791 0.2162 BFGS: 62 18:20:53 -63.075070 0.2215 BFGS: 63 18:20:53 -63.088319 0.2267 BFGS: 64 18:20:53 -63.101566 0.2319 BFGS: 65 18:20:53 -63.114832 0.2370 BFGS: 66 18:20:53 -63.128138 0.2420 BFGS: 67 18:20:53 -63.141502 0.2469 BFGS: 68 18:20:53 -63.154944 0.2517 BFGS: 69 18:20:53 -63.168480 0.2564 BFGS: 70 18:20:53 -63.182111 0.2610 BFGS: 71 18:20:53 -63.195835 0.2655 BFGS: 72 18:20:53 -63.209677 0.2699 BFGS: 73 18:20:53 -63.223652 0.2742 BFGS: 74 18:20:53 -63.237773 0.2785 BFGS: 75 18:20:53 -63.252047 0.2827 BFGS: 76 18:20:53 -63.266481 0.2869 BFGS: 77 18:20:53 -63.281077 0.2910 BFGS: 78 18:20:53 -63.295836 0.2951 BFGS: 79 18:20:53 -63.310756 0.2991 BFGS: 80 18:20:53 -63.325843 0.3031 BFGS: 81 18:20:53 -63.341094 0.3071 BFGS: 82 18:20:53 -63.356508 0.3110 BFGS: 83 18:20:53 -63.372079 0.3148 BFGS: 84 18:20:53 -63.387802 0.3186 BFGS: 85 18:20:53 -63.403670 0.3223 BFGS: 86 18:20:53 -63.419676 0.3260 BFGS: 87 18:20:53 -63.435810 0.3296 BFGS: 88 18:20:53 -63.452062 0.3331 BFGS: 89 18:20:53 -63.468422 0.3366 BFGS: 90 18:20:53 -63.484877 0.3400 BFGS: 91 18:20:53 -63.501412 0.3433 BFGS: 92 18:20:53 -63.518007 0.3467 BFGS: 93 18:20:54 -63.534632 0.3499 BFGS: 94 18:20:54 -63.551306 0.3531 BFGS: 95 18:20:54 -63.568045 0.3563 BFGS: 96 18:20:54 -63.584862 0.3594 BFGS: 97 18:20:54 -63.601771 0.3624 BFGS: 98 18:20:54 -63.618781 0.3654 BFGS: 99 18:20:54 -63.635904 0.3683 BFGS: 100 18:20:54 -63.653148 0.3712 BFGS: 101 18:20:54 -63.670523 0.3740 BFGS: 102 18:20:54 -63.688036 0.3767 BFGS: 103 18:20:54 -63.705691 0.3794 BFGS: 104 18:20:54 -63.723500 0.3819 BFGS: 105 18:20:54 -63.741486 0.3845 BFGS: 106 18:20:54 -63.759657 0.3869 BFGS: 107 18:20:54 -63.778016 0.3893 BFGS: 108 18:20:54 -63.796565 0.3916 BFGS: 109 18:20:54 -63.815307 0.3939 BFGS: 110 18:20:54 -63.834242 0.3960 BFGS: 111 18:20:54 -63.853371 0.3982 BFGS: 112 18:20:54 -63.872691 0.4002 BFGS: 113 18:20:54 -63.892201 0.4022 BFGS: 114 18:20:54 -63.911898 0.4041 BFGS: 115 18:20:54 -63.931779 0.4060 BFGS: 116 18:20:54 -63.951838 0.4078 BFGS: 117 18:20:54 -63.972071 0.4095 BFGS: 118 18:20:54 -63.992471 0.4112 BFGS: 119 18:20:54 -64.013032 0.4129 BFGS: 120 18:20:54 -64.033744 0.4144 BFGS: 121 18:20:54 -64.054600 0.4159 BFGS: 122 18:20:54 -64.075590 0.4174 BFGS: 123 18:20:54 -64.096705 0.4188 BFGS: 124 18:20:54 -64.117934 0.4202 BFGS: 125 18:20:54 -64.139265 0.4215 BFGS: 126 18:20:54 -64.160686 0.4227 BFGS: 127 18:20:54 -64.182187 0.4239 BFGS: 128 18:20:54 -64.203759 0.4249 BFGS: 129 18:20:54 -64.225489 0.4257 BFGS: 130 18:20:54 -64.247430 0.4264 BFGS: 131 18:20:54 -64.269476 0.4272 BFGS: 132 18:20:54 -64.291588 0.4279 BFGS: 133 18:20:54 -64.313756 0.4285 BFGS: 134 18:20:54 -64.335964 0.4292 BFGS: 135 18:20:54 -64.358211 0.4298 BFGS: 136 18:20:54 -64.380496 0.4303 BFGS: 137 18:20:54 -64.402814 0.4308 BFGS: 138 18:20:54 -64.425148 0.4311 BFGS: 139 18:20:54 -64.447475 0.4313 BFGS: 140 18:20:54 -64.469800 0.4316 BFGS: 141 18:20:54 -64.492123 0.4318 BFGS: 142 18:20:54 -64.514441 0.4319 BFGS: 143 18:20:54 -64.536753 0.4321 BFGS: 144 18:20:54 -64.559057 0.4322 BFGS: 145 18:20:54 -64.581349 0.4323 BFGS: 146 18:20:54 -64.603626 0.4323 BFGS: 147 18:20:54 -64.625885 0.4323 BFGS: 148 18:20:54 -64.648123 0.4323 BFGS: 149 18:20:54 -64.670336 0.4323 BFGS: 150 18:20:54 -64.692521 0.4322 BFGS: 151 18:20:54 -64.714673 0.4321 BFGS: 152 18:20:54 -64.736790 0.4320 BFGS: 153 18:20:54 -64.758868 0.4318 BFGS: 154 18:20:54 -64.780903 0.4316 BFGS: 155 18:20:54 -64.802891 0.4314 BFGS: 156 18:20:54 -64.824829 0.4311 BFGS: 157 18:20:55 -64.846714 0.4308 BFGS: 158 18:20:55 -64.868529 0.4304 BFGS: 159 18:20:55 -64.890267 0.4301 BFGS: 160 18:20:55 -64.911918 0.4297 BFGS: 161 18:20:55 -64.933485 0.4292 BFGS: 162 18:20:55 -64.954967 0.4288 BFGS: 163 18:20:55 -64.976362 0.4283 BFGS: 164 18:20:55 -64.997669 0.4277 BFGS: 165 18:20:55 -65.018883 0.4272 BFGS: 166 18:20:55 -65.040001 0.4266 BFGS: 167 18:20:55 -65.061020 0.4259 BFGS: 168 18:20:55 -65.081935 0.4252 BFGS: 169 18:20:55 -65.102741 0.4245 BFGS: 170 18:20:55 -65.123434 0.4237 BFGS: 171 18:20:55 -65.144008 0.4229 BFGS: 172 18:20:55 -65.164460 0.4220 BFGS: 173 18:20:55 -65.184783 0.4211 BFGS: 174 18:20:55 -65.204971 0.4202 BFGS: 175 18:20:55 -65.225020 0.4191 BFGS: 176 18:20:55 -65.244923 0.4181 BFGS: 177 18:20:55 -65.264674 0.4169 BFGS: 178 18:20:55 -65.284267 0.4158 BFGS: 179 18:20:55 -65.303696 0.4145 BFGS: 180 18:20:55 -65.322966 0.4132 BFGS: 181 18:20:55 -65.342068 0.4118 BFGS: 182 18:20:55 -65.360991 0.4104 BFGS: 183 18:20:55 -65.379721 0.4088 BFGS: 184 18:20:55 -65.398226 0.4072 BFGS: 185 18:20:55 -65.416498 0.4055 BFGS: 186 18:20:55 -65.434531 0.4037 BFGS: 187 18:20:55 -65.452319 0.4018 BFGS: 188 18:20:55 -65.469852 0.3998 BFGS: 189 18:20:55 -65.487122 0.3977 BFGS: 190 18:20:55 -65.504120 0.3955 BFGS: 191 18:20:55 -65.520835 0.3932 BFGS: 192 18:20:55 -65.537257 0.3908 BFGS: 193 18:20:55 -65.553375 0.3883 BFGS: 194 18:20:55 -65.569177 0.3856 BFGS: 195 18:20:55 -65.584653 0.3828 BFGS: 196 18:20:55 -65.599789 0.3799 BFGS: 197 18:20:55 -65.614574 0.3768 BFGS: 198 18:20:55 -65.628995 0.3735 BFGS: 199 18:20:55 -65.643039 0.3700 BFGS: 200 18:20:55 -65.656693 0.3663 BFGS: 201 18:20:55 -65.669944 0.3624 BFGS: 202 18:20:55 -65.682773 0.3584 BFGS: 203 18:20:55 -65.695127 0.3543 BFGS: 204 18:20:55 -65.707005 0.3498 BFGS: 205 18:20:55 -65.718415 0.3448 BFGS: 206 18:20:55 -65.729352 0.3394 BFGS: 207 18:20:55 -65.739820 0.3333 BFGS: 208 18:20:55 -65.749834 0.3265 BFGS: 209 18:20:55 -65.759427 0.3187 BFGS: 210 18:20:55 -65.768676 0.3095 BFGS: 211 18:20:55 -65.777760 0.2981 BFGS: 212 18:20:55 -65.787184 0.2821 BFGS: 213 18:20:55 -65.794665 0.2662 BFGS: 214 18:20:55 -65.801857 0.2509 BFGS: 215 18:20:55 -65.809431 0.2369 BFGS: 216 18:20:55 -65.817591 0.2240 BFGS: 217 18:20:55 -65.825322 0.2132 BFGS: 218 18:20:55 -65.832065 0.2049 BFGS: 219 18:20:55 -65.838272 0.1982 BFGS: 220 18:20:55 -65.844131 0.1924 BFGS: 221 18:20:55 -65.849731 0.1874 BFGS: 222 18:20:55 -65.855118 0.1829 BFGS: 223 18:20:55 -65.860319 0.1787 BFGS: 224 18:20:55 -65.865350 0.1748 BFGS: 225 18:20:55 -65.870217 0.1710 BFGS: 226 18:20:55 -65.874893 0.1670 BFGS: 227 18:20:55 -65.879367 0.1630 BFGS: 228 18:20:55 -65.883615 0.1586 BFGS: 229 18:20:55 -65.887621 0.1540 BFGS: 230 18:20:55 -65.891384 0.1491 BFGS: 231 18:20:55 -65.894900 0.1440 BFGS: 232 18:20:55 -65.898178 0.1386 BFGS: 233 18:20:55 -65.901240 0.1327 BFGS: 234 18:20:55 -65.904125 0.1262 BFGS: 235 18:20:55 -65.906998 0.1184 BFGS: 236 18:20:55 -65.910336 0.1081 BFGS: 237 18:20:55 -65.914248 0.0977 BFGS: 238 18:20:55 -65.919635 0.0942 BFGS: 239 18:20:55 -65.926964 0.1069 BFGS: 240 18:20:55 -65.932347 0.1115 BFGS: 241 18:20:55 -65.937042 0.1124 BFGS: 242 18:20:55 -65.941384 0.1111 BFGS: 243 18:20:55 -65.945490 0.1084 BFGS: 244 18:20:55 -65.949413 0.1046 BFGS: 245 18:20:55 -65.953181 0.1001 BFGS: 246 18:20:55 -65.956817 0.0950 BFGS: 247 18:20:55 -65.960341 0.0896 BFGS: 248 18:20:56 -65.963775 0.0840 BFGS: 249 18:20:56 -65.967145 0.0783 BFGS: 250 18:20:56 -65.970478 0.0750 BFGS: 251 18:20:56 -65.973804 0.0761 BFGS: 252 18:20:56 -65.977156 0.0771 BFGS: 253 18:20:56 -65.980575 0.0777 BFGS: 254 18:20:56 -65.984072 0.0779 BFGS: 255 18:20:56 -65.987694 0.0775 BFGS: 256 18:20:56 -65.991487 0.0765 BFGS: 257 18:20:56 -65.995491 0.0745 BFGS: 258 18:20:56 -65.999734 0.0712 BFGS: 259 18:20:56 -66.003743 0.0668 BFGS: 260 18:20:56 -66.007569 0.0609 BFGS: 261 18:20:56 -66.011229 0.0546 BFGS: 262 18:20:56 -66.014675 0.0502 BFGS: 263 18:20:56 -66.017676 0.0388 BFGS: 264 18:20:56 -66.018816 0.0261 BFGS: 265 18:20:56 -66.019529 0.0109 BFGS: 266 18:20:56 -66.019689 0.0041 BFGS: 267 18:20:56 -66.019710 0.0025 BFGS: 268 18:20:56 -66.019718 0.0016 BFGS: 269 18:20:56 -66.019724 0.0007 BFGS: 270 18:20:56 -66.019726 0.0003 BFGS: 271 18:20:56 -66.019726 0.0001 BFGS: 272 18:20:56 -66.019726 0.0001 BFGS: 273 18:20:56 -66.019726 0.0000 BFGS: 274 18:20:56 -66.019726 0.0000 BFGS: 275 18:20:56 -66.019726 0.0000 BFGS: 276 18:20:56 -66.019726 0.0000 BFGS: 277 18:20:56 -66.019726 0.0000 BFGS: 278 18:20:56 -66.019726 0.0000 BFGS: 279 18:20:56 -66.019726 0.0000 BFGS: 280 18:20:56 -66.019726 0.0000 BFGS: 281 18:20:56 -66.019726 0.0000 BFGS: 282 18:20:56 -66.019726 0.0000 Minimization converged after 282 steps. Maximum force component: 4.35644151991748e-09 eV/Angstrom Maximum stress component: 5.420024083963243e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.80001997e-01 1.61773341e-32 0.00000000e+00] [7.19998003e-01 7.71042175e-34 0.00000000e+00] [1.54607176e-33 2.80001997e-01 0.00000000e+00] [1.54431596e-33 7.19998003e-01 5.39702022e-32] [2.19998003e-01 5.00000000e-01 5.00000000e-01] [7.80001997e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.19998003e-01 5.00000000e-01] [5.00000000e-01 7.80001997e-01 5.00000000e-01] [8.64241646e-01 6.05845077e-01 8.53244028e-01] [1.35758354e-01 3.94154923e-01 8.53244028e-01] [3.94154923e-01 8.64241646e-01 8.53244028e-01] [6.05845077e-01 1.35758354e-01 8.53244028e-01] [1.35758354e-01 6.05845077e-01 1.46755972e-01] [8.64241646e-01 3.94154923e-01 1.46755972e-01] [6.05845077e-01 8.64241646e-01 1.46755972e-01] [3.94154923e-01 1.35758354e-01 1.46755972e-01] [6.35758354e-01 8.94154923e-01 6.46755972e-01] [3.64241646e-01 1.05845077e-01 6.46755972e-01] [1.05845077e-01 6.35758354e-01 6.46755972e-01] [8.94154923e-01 3.64241646e-01 6.46755972e-01] [3.64241646e-01 8.94154923e-01 3.53244028e-01] [6.35758354e-01 1.05845077e-01 3.53244028e-01] [8.94154923e-01 6.35758354e-01 3.53244028e-01] [1.05845077e-01 3.64241646e-01 3.53244028e-01] [8.21801026e-01 6.03801062e-01 5.71793962e-01] [1.78198974e-01 3.96198938e-01 5.71793962e-01] [3.96198938e-01 8.21801026e-01 5.71793962e-01] [6.03801062e-01 1.78198974e-01 5.71793962e-01] [1.78198974e-01 6.03801062e-01 4.28206038e-01] [8.21801026e-01 3.96198938e-01 4.28206038e-01] [6.03801062e-01 8.21801026e-01 4.28206038e-01] [3.96198938e-01 1.78198974e-01 4.28206038e-01] [6.78198974e-01 8.96198938e-01 9.28206038e-01] [3.21801026e-01 1.03801062e-01 9.28206038e-01] [1.03801062e-01 6.78198974e-01 9.28206038e-01] [8.96198938e-01 3.21801026e-01 9.28206038e-01] [3.21801026e-01 8.96198938e-01 7.17939616e-02] [6.78198974e-01 1.03801062e-01 7.17939616e-02] [8.96198938e-01 6.78198974e-01 7.17939616e-02] [1.03801062e-01 3.21801026e-01 7.17939616e-02]] cellpar = Cell([[13.696611422965, 7.583674503518434e-37, 6.398344758043159e-38], [3.4058671882034906e-36, 13.696611422964997, 1.326010562818711e-19], [-1.0572592549735464e-37, 9.177223298623861e-20, 5.179686564127892]]) forces = [[-1.68823770e-31 -5.65590053e-52 -3.19222831e-32] [-6.33089138e-32 -1.01294262e-30 -6.38445661e-31] [ 7.59706965e-31 3.37647540e-31 -2.23455981e-31] [-6.75295080e-31 4.52472042e-51 2.55378264e-31] [ 1.28548008e-67 5.06471310e-31 -1.27689132e-31] [-1.68823770e-31 9.70736678e-31 1.27689132e-31] [ 2.95441598e-31 8.44118850e-32 -2.87300548e-31] [ 1.01294262e-30 -3.39354032e-51 -1.91533698e-31] [-1.57728036e-10 -8.71061738e-48 1.27689132e-30] [ 1.57728036e-10 -1.35059016e-30 -1.27689132e-30] [-3.92214340e-47 -1.57728036e-10 -1.52701303e-30] [ 1.35059016e-30 1.57728036e-10 5.05499974e-31] [ 1.57728036e-10 -1.35059016e-30 7.54163937e-31] [-1.57728036e-10 -8.71514210e-48 1.02151306e-30] [ 3.92214340e-47 1.57728036e-10 1.52701303e-30] [-6.75295080e-31 -1.57728036e-10 -3.77810841e-31] [ 2.73781554e-09 -4.35644152e-09 2.11116786e-09] [-2.73781554e-09 4.35644152e-09 2.11116786e-09] [ 4.35644152e-09 2.73781554e-09 2.11116786e-09] [-4.35644152e-09 -2.73781554e-09 2.11116786e-09] [-2.73781554e-09 -4.35644152e-09 -2.11116786e-09] [ 2.73781554e-09 4.35644152e-09 -2.11116786e-09] [-4.35644152e-09 2.73781554e-09 -2.11116786e-09] [ 4.35644152e-09 -2.73781554e-09 -2.11116786e-09] [-2.73781554e-09 4.35644152e-09 -2.11116786e-09] [ 2.73781554e-09 -4.35644152e-09 -2.11116786e-09] [-4.35644152e-09 -2.73781554e-09 -2.11116786e-09] [ 4.35644152e-09 2.73781554e-09 -2.11116786e-09] [ 2.73781554e-09 4.35644152e-09 2.11116786e-09] [-2.73781554e-09 -4.35644152e-09 2.11116786e-09] [ 4.35644152e-09 -2.73781554e-09 2.11116786e-09] [-4.35644152e-09 2.73781554e-09 2.11116786e-09] [-2.14892558e-09 1.01801977e-10 -3.07153202e-09] [ 2.14892558e-09 -1.01801977e-10 -3.07153202e-09] [-1.01801977e-10 -2.14892558e-09 -3.07153202e-09] [ 1.01801977e-10 2.14892558e-09 -3.07153202e-09] [ 2.14892558e-09 1.01801977e-10 3.07153202e-09] [-2.14892558e-09 -1.01801977e-10 3.07153202e-09] [ 1.01801977e-10 -2.14892558e-09 3.07153202e-09] [-1.01801977e-10 2.14892558e-09 3.07153202e-09] [ 2.14892558e-09 -1.01801977e-10 3.07153202e-09] [-2.14892558e-09 1.01801977e-10 3.07153202e-09] [ 1.01801977e-10 2.14892558e-09 3.07153202e-09] [-1.01801977e-10 -2.14892558e-09 3.07153202e-09] [-2.14892558e-09 -1.01801977e-10 -3.07153202e-09] [ 2.14892558e-09 1.01801977e-10 -3.07153202e-09] [-1.01801977e-10 2.14892558e-09 -3.07153202e-09] [ 1.01801977e-10 -2.14892558e-09 -3.07153202e-09]] stress = [-5.42002408e-11 -5.42002408e-11 5.06264794e-11 4.32034490e-71 -1.73741611e-34 -2.45784451e-63] energy per atom = -1.3754109606304878 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0