element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 16:25:02 -187.258202 1.696612 BFGS: 1 16:25:02 -189.263240 1.493987 BFGS: 2 16:25:02 -192.025002 0.998067 BFGS: 3 16:25:02 -193.254061 0.490950 BFGS: 4 16:25:03 -193.512485 0.350061 BFGS: 5 16:25:03 -193.754025 0.327518 BFGS: 6 16:25:03 -194.090969 0.306616 BFGS: 7 16:25:03 -194.217234 0.312461 BFGS: 8 16:25:03 -194.294023 0.302660 BFGS: 9 16:25:03 -194.338366 0.293062 BFGS: 10 16:25:03 -194.384883 0.285456 BFGS: 11 16:25:04 -194.433057 0.281055 BFGS: 12 16:25:04 -194.491377 0.277560 BFGS: 13 16:25:04 -194.554051 0.272760 BFGS: 14 16:25:04 -194.609862 0.265708 BFGS: 15 16:25:04 -194.648860 0.256212 BFGS: 16 16:25:04 -194.663488 0.250889 BFGS: 17 16:25:04 -194.679897 0.243925 BFGS: 18 16:25:05 -194.695610 0.237364 BFGS: 19 16:25:05 -194.716784 0.229877 BFGS: 20 16:25:05 -194.738955 0.224678 BFGS: 21 16:25:05 -194.762620 0.220927 BFGS: 22 16:25:05 -194.788019 0.217805 BFGS: 23 16:25:05 -194.814830 0.214989 BFGS: 24 16:25:06 -194.842737 0.212350 BFGS: 25 16:25:06 -194.871494 0.213906 BFGS: 26 16:25:06 -194.900914 0.220854 BFGS: 27 16:25:06 -194.930853 0.226427 BFGS: 28 16:25:07 -194.961200 0.230915 BFGS: 29 16:25:07 -194.991866 0.234532 BFGS: 30 16:25:07 -195.022779 0.237436 BFGS: 31 16:25:07 -195.053881 0.239751 BFGS: 32 16:25:07 -195.085124 0.241571 BFGS: 33 16:25:07 -195.116467 0.242973 BFGS: 34 16:25:07 -195.147876 0.244015 BFGS: 35 16:25:08 -195.179321 0.244746 BFGS: 36 16:25:08 -195.210775 0.245207 BFGS: 37 16:25:08 -195.242217 0.245431 BFGS: 38 16:25:08 -195.273625 0.245445 BFGS: 39 16:25:08 -195.304980 0.245273 BFGS: 40 16:25:08 -195.336230 0.244855 BFGS: 41 16:25:09 -195.367334 0.244252 BFGS: 42 16:25:09 -195.398317 0.243492 BFGS: 43 16:25:09 -195.429173 0.242594 BFGS: 44 16:25:09 -195.459887 0.241571 BFGS: 45 16:25:09 -195.490447 0.240438 BFGS: 46 16:25:09 -195.520842 0.239205 BFGS: 47 16:25:09 -195.551062 0.237882 BFGS: 48 16:25:10 -195.581096 0.236476 BFGS: 49 16:25:10 -195.610937 0.234995 BFGS: 50 16:25:10 -195.640576 0.233447 BFGS: 51 16:25:10 -195.670006 0.231836 BFGS: 52 16:25:10 -195.699221 0.230169 BFGS: 53 16:25:10 -195.728208 0.228454 BFGS: 54 16:25:10 -195.756989 0.226716 BFGS: 55 16:25:10 -195.785529 0.224930 BFGS: 56 16:25:10 -195.813832 0.223094 BFGS: 57 16:25:11 -195.841892 0.221210 BFGS: 58 16:25:11 -195.869705 0.219283 BFGS: 59 16:25:11 -195.897266 0.217318 BFGS: 60 16:25:11 -195.924571 0.215319 BFGS: 61 16:25:11 -195.951615 0.213289 BFGS: 62 16:25:11 -195.978396 0.211232 BFGS: 63 16:25:11 -196.004911 0.209151 BFGS: 64 16:25:12 -196.031157 0.207050 BFGS: 65 16:25:12 -196.057131 0.204930 BFGS: 66 16:25:12 -196.082831 0.202790 BFGS: 67 16:25:12 -196.108259 0.200619 BFGS: 68 16:25:12 -196.133424 0.198430 BFGS: 69 16:25:12 -196.158312 0.196229 BFGS: 70 16:25:12 -196.182918 0.194040 BFGS: 71 16:25:13 -196.207253 0.191836 BFGS: 72 16:25:13 -196.231307 0.189628 BFGS: 73 16:25:13 -196.255074 0.187433 BFGS: 74 16:25:13 -196.278570 0.185207 BFGS: 75 16:25:13 -196.301784 0.182957 BFGS: 76 16:25:13 -196.324710 0.180688 BFGS: 77 16:25:14 -196.347347 0.178403 BFGS: 78 16:25:14 -196.369692 0.176106 BFGS: 79 16:25:14 -196.391743 0.173799 BFGS: 80 16:25:14 -196.413501 0.171485 BFGS: 81 16:25:14 -196.434965 0.169165 BFGS: 82 16:25:14 -196.456133 0.166842 BFGS: 83 16:25:15 -196.477007 0.164517 BFGS: 84 16:25:15 -196.497586 0.162192 BFGS: 85 16:25:15 -196.517871 0.159867 BFGS: 86 16:25:15 -196.537861 0.157544 BFGS: 87 16:25:15 -196.557558 0.155224 BFGS: 88 16:25:15 -196.576962 0.152907 BFGS: 89 16:25:15 -196.596074 0.150595 BFGS: 90 16:25:16 -196.614894 0.148287 BFGS: 91 16:25:16 -196.633424 0.145986 BFGS: 92 16:25:16 -196.651665 0.143691 BFGS: 93 16:25:16 -196.669617 0.141403 BFGS: 94 16:25:16 -196.687282 0.139122 BFGS: 95 16:25:16 -196.704660 0.136850 BFGS: 96 16:25:17 -196.721754 0.134585 BFGS: 97 16:25:17 -196.738564 0.132329 BFGS: 98 16:25:17 -196.755091 0.130083 BFGS: 99 16:25:17 -196.771338 0.127846 BFGS: 100 16:25:17 -196.787305 0.125619 BFGS: 101 16:25:17 -196.802994 0.123402 BFGS: 102 16:25:17 -196.818406 0.121195 BFGS: 103 16:25:18 -196.833544 0.119000 BFGS: 104 16:25:18 -196.848400 0.116820 BFGS: 105 16:25:18 -196.862984 0.114656 BFGS: 106 16:25:18 -196.877299 0.112507 BFGS: 107 16:25:18 -196.891348 0.110371 BFGS: 108 16:25:19 -196.905132 0.108250 BFGS: 109 16:25:19 -196.918654 0.106143 BFGS: 110 16:25:19 -196.931915 0.104050 BFGS: 111 16:25:19 -196.944918 0.101972 BFGS: 112 16:25:19 -196.957664 0.099909 BFGS: 113 16:25:19 -196.970155 0.097860 BFGS: 114 16:25:20 -196.982393 0.095827 BFGS: 115 16:25:20 -196.994380 0.093808 BFGS: 116 16:25:20 -197.006118 0.091805 BFGS: 117 16:25:20 -197.017610 0.089817 BFGS: 118 16:25:20 -197.028856 0.087845 BFGS: 119 16:25:20 -197.039858 0.085889 BFGS: 120 16:25:21 -197.050620 0.083949 BFGS: 121 16:25:21 -197.061143 0.082025 BFGS: 122 16:25:21 -197.071429 0.080118 BFGS: 123 16:25:21 -197.081479 0.078228 BFGS: 124 16:25:22 -197.091297 0.076356 BFGS: 125 16:25:22 -197.100884 0.074501 BFGS: 126 16:25:23 -197.110242 0.072663 BFGS: 127 16:25:23 -197.119374 0.070844 BFGS: 128 16:25:23 -197.128281 0.069044 BFGS: 129 16:25:23 -197.136966 0.067263 BFGS: 130 16:25:24 -197.145431 0.065501 BFGS: 131 16:25:24 -197.153679 0.063759 BFGS: 132 16:25:24 -197.161711 0.062037 BFGS: 133 16:25:24 -197.169529 0.060336 BFGS: 134 16:25:24 -197.177137 0.058656 BFGS: 135 16:25:25 -197.184537 0.056999 BFGS: 136 16:25:25 -197.191731 0.055364 BFGS: 137 16:25:25 -197.198720 0.053753 BFGS: 138 16:25:25 -197.205510 0.052165 BFGS: 139 16:25:25 -197.212111 0.050614 BFGS: 140 16:25:26 -197.218526 0.049110 BFGS: 141 16:25:26 -197.224757 0.047646 BFGS: 142 16:25:26 -197.230807 0.046217 BFGS: 143 16:25:26 -197.236678 0.044822 BFGS: 144 16:25:26 -197.242374 0.043461 BFGS: 145 16:25:27 -197.247896 0.042133 BFGS: 146 16:25:27 -197.253249 0.040839 BFGS: 147 16:25:27 -197.258434 0.039580 BFGS: 148 16:25:27 -197.263456 0.038356 BFGS: 149 16:25:27 -197.268316 0.037169 BFGS: 150 16:25:28 -197.273019 0.036019 BFGS: 151 16:25:28 -197.277568 0.034908 BFGS: 152 16:25:28 -197.281965 0.033836 BFGS: 153 16:25:28 -197.286214 0.032805 BFGS: 154 16:25:28 -197.290318 0.031817 BFGS: 155 16:25:29 -197.294281 0.030871 BFGS: 156 16:25:29 -197.298107 0.029971 BFGS: 157 16:25:29 -197.301797 0.029116 BFGS: 158 16:25:29 -197.305357 0.028307 BFGS: 159 16:25:29 -197.308790 0.027546 BFGS: 160 16:25:30 -197.312100 0.026834 BFGS: 161 16:25:30 -197.315290 0.026170 BFGS: 162 16:25:30 -197.318364 0.025556 BFGS: 163 16:25:30 -197.321326 0.024990 BFGS: 164 16:25:30 -197.324180 0.024473 BFGS: 165 16:25:31 -197.326930 0.024027 BFGS: 166 16:25:31 -197.329604 0.023713 BFGS: 167 16:25:31 -197.332209 0.023443 BFGS: 168 16:25:31 -197.334748 0.023199 BFGS: 169 16:25:31 -197.337223 0.022979 BFGS: 170 16:25:32 -197.339638 0.022782 BFGS: 171 16:25:32 -197.341995 0.022608 BFGS: 172 16:25:32 -197.344282 0.022464 BFGS: 173 16:25:32 -197.346499 0.022288 BFGS: 174 16:25:32 -197.348650 0.022114 BFGS: 175 16:25:33 -197.350738 0.021952 BFGS: 176 16:25:33 -197.352765 0.021801 BFGS: 177 16:25:33 -197.354734 0.021729 BFGS: 178 16:25:33 -197.356648 0.021721 BFGS: 179 16:25:33 -197.358512 0.021818 BFGS: 180 16:25:33 -197.360326 0.021883 BFGS: 181 16:25:34 -197.362095 0.021914 BFGS: 182 16:25:34 -197.363821 0.021910 BFGS: 183 16:25:34 -197.365506 0.021869 BFGS: 184 16:25:34 -197.367151 0.021788 BFGS: 185 16:25:35 -197.368761 0.021665 BFGS: 186 16:25:35 -197.370335 0.021489 BFGS: 187 16:25:35 -197.371873 0.021251 BFGS: 188 16:25:35 -197.373378 0.020962 BFGS: 189 16:25:35 -197.374849 0.020619 BFGS: 190 16:25:36 -197.376287 0.020220 BFGS: 191 16:25:36 -197.377691 0.019760 BFGS: 192 16:25:36 -197.379059 0.019232 BFGS: 193 16:25:36 -197.380391 0.018629 BFGS: 194 16:25:37 -197.381683 0.017943 BFGS: 195 16:25:37 -197.382934 0.017319 BFGS: 196 16:25:37 -197.384140 0.016624 BFGS: 197 16:25:37 -197.385285 0.015828 BFGS: 198 16:25:38 -197.386384 0.014912 BFGS: 199 16:25:38 -197.387438 0.013805 BFGS: 200 16:25:38 -197.388450 0.012393 BFGS: 201 16:25:38 -197.389432 0.010415 BFGS: 202 16:25:39 -197.390247 0.007960 BFGS: 203 16:25:39 -197.390890 0.006587 BFGS: 204 16:25:39 -197.391532 0.005690 BFGS: 205 16:25:39 -197.392036 0.005065 BFGS: 206 16:25:39 -197.392449 0.004477 BFGS: 207 16:25:39 -197.392778 0.003858 BFGS: 208 16:25:40 -197.393021 0.003179 BFGS: 209 16:25:40 -197.393177 0.002416 BFGS: 210 16:25:40 -197.393249 0.001521 BFGS: 211 16:25:40 -197.393258 0.001074 BFGS: 212 16:25:40 -197.393260 0.000927 BFGS: 213 16:25:40 -197.393262 0.000552 BFGS: 214 16:25:41 -197.393263 0.000355 BFGS: 215 16:25:41 -197.393264 0.000294 BFGS: 216 16:25:41 -197.393264 0.000241 BFGS: 217 16:25:41 -197.393264 0.000156 BFGS: 218 16:25:41 -197.393264 0.000084 BFGS: 219 16:25:41 -197.393264 0.000050 BFGS: 220 16:25:41 -197.393264 0.000042 BFGS: 221 16:25:42 -197.393264 0.000034 BFGS: 222 16:25:42 -197.393264 0.000032 BFGS: 223 16:25:42 -197.393264 0.000025 BFGS: 224 16:25:42 -197.393264 0.000020 BFGS: 225 16:25:42 -197.393264 0.000019 BFGS: 226 16:25:42 -197.393264 0.000018 BFGS: 227 16:25:43 -197.393264 0.000014 BFGS: 228 16:25:43 -197.393264 0.000007 BFGS: 229 16:25:43 -197.393264 0.000002 BFGS: 230 16:25:43 -197.393264 0.000000 BFGS: 231 16:25:43 -197.393264 0.000000 BFGS: 232 16:25:44 -197.393264 0.000000 BFGS: 233 16:25:44 -197.393264 0.000000 Minimization converged after 233 steps. Maximum force component: 3.019063545169066e-09 eV/Angstrom Maximum stress component: 6.0557254971098e-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', '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'] basis = [[0.25 0.61036241 0.11036241] [0.75 0.38963759 0.11036241] [0.75 0.61036241 0.88963759] [0.25 0.38963759 0.88963759] [0.11036241 0.25 0.61036241] [0.11036241 0.75 0.38963759] [0.88963759 0.75 0.61036241] [0.88963759 0.25 0.38963759] [0.61036241 0.11036241 0.25 ] [0.38963759 0.11036241 0.75 ] [0.61036241 0.88963759 0.75 ] [0.38963759 0.88963759 0.25 ] [0.25 0.88963759 0.38963759] [0.75 0.11036241 0.38963759] [0.75 0.88963759 0.61036241] [0.25 0.11036241 0.61036241] [0.38963759 0.25 0.88963759] [0.38963759 0.75 0.11036241] [0.61036241 0.75 0.88963759] [0.61036241 0.25 0.11036241] [0.88963759 0.38963759 0.25 ] [0.11036241 0.38963759 0.75 ] [0.88963759 0.61036241 0.75 ] [0.11036241 0.61036241 0.25 ] [0.25 0.58508552 0.91491448] [0.75 0.41491448 0.91491448] [0.75 0.58508552 0.08508552] [0.25 0.41491448 0.08508552] [0.91491448 0.25 0.58508552] [0.91491448 0.75 0.41491448] [0.08508552 0.75 0.58508552] [0.08508552 0.25 0.41491448] [0.58508552 0.91491448 0.25 ] [0.41491448 0.91491448 0.75 ] [0.58508552 0.08508552 0.75 ] [0.41491448 0.08508552 0.25 ] [0.25 0.91491448 0.58508552] [0.75 0.08508552 0.58508552] [0.75 0.91491448 0.41491448] [0.25 0.08508552 0.41491448] [0.58508552 0.25 0.91491448] [0.58508552 0.75 0.08508552] [0.41491448 0.75 0.91491448] [0.41491448 0.25 0.08508552] [0.91491448 0.58508552 0.25 ] [0.08508552 0.58508552 0.75 ] [0.91491448 0.41491448 0.75 ] [0.08508552 0.41491448 0.25 ] [0.23355194 0.23355194 0.99084494] [0.76644806 0.76644806 0.99084494] [0.76644806 0.23355194 0.00915506] [0.23355194 0.76644806 0.00915506] [0.99084494 0.23355194 0.23355194] [0.99084494 0.76644806 0.76644806] [0.00915506 0.76644806 0.23355194] [0.00915506 0.23355194 0.76644806] [0.23355194 0.99084494 0.23355194] [0.76644806 0.99084494 0.76644806] [0.23355194 0.00915506 0.76644806] [0.76644806 0.00915506 0.23355194] [0.73355194 0.73355194 0.50915506] [0.26644806 0.26644806 0.50915506] [0.73355194 0.26644806 0.49084494] [0.26644806 0.73355194 0.49084494] [0.73355194 0.49084494 0.26644806] [0.26644806 0.49084494 0.73355194] [0.26644806 0.50915506 0.26644806] [0.73355194 0.50915506 0.73355194] [0.49084494 0.73355194 0.26644806] [0.49084494 0.26644806 0.73355194] [0.50915506 0.73355194 0.73355194] [0.50915506 0.26644806 0.26644806] [0.07408042 0.07408042 0.66108376] [0.92591958 0.92591958 0.66108376] [0.92591958 0.07408042 0.33891624] [0.07408042 0.92591958 0.33891624] [0.66108376 0.07408042 0.07408042] [0.66108376 0.92591958 0.92591958] [0.33891624 0.92591958 0.07408042] [0.33891624 0.07408042 0.92591958] [0.07408042 0.66108376 0.07408042] [0.92591958 0.66108376 0.92591958] [0.07408042 0.33891624 0.92591958] [0.92591958 0.33891624 0.07408042] [0.57408042 0.57408042 0.83891624] [0.42591958 0.42591958 0.83891624] [0.57408042 0.42591958 0.16108376] [0.42591958 0.57408042 0.16108376] [0.57408042 0.16108376 0.42591958] [0.42591958 0.16108376 0.57408042] [0.42591958 0.83891624 0.42591958] [0.57408042 0.83891624 0.57408042] [0.16108376 0.57408042 0.42591958] [0.16108376 0.42591958 0.57408042] [0.83891624 0.57408042 0.57408042] [0.83891624 0.42591958 0.42591958] [0.47427729 0.84057451 0.31238682] [0.52572271 0.15942549 0.31238682] [0.52572271 0.84057451 0.68761318] [0.47427729 0.15942549 0.68761318] [0.31238682 0.47427729 0.84057451] [0.31238682 0.52572271 0.15942549] [0.68761318 0.52572271 0.84057451] [0.68761318 0.47427729 0.15942549] [0.84057451 0.31238682 0.47427729] [0.15942549 0.31238682 0.52572271] [0.84057451 0.68761318 0.52572271] [0.15942549 0.68761318 0.47427729] [0.34057451 0.97427729 0.18761318] [0.65942549 0.02572271 0.18761318] [0.34057451 0.02572271 0.81238682] [0.65942549 0.97427729 0.81238682] [0.97427729 0.81238682 0.65942549] [0.02572271 0.81238682 0.34057451] [0.02572271 0.18761318 0.65942549] [0.97427729 0.18761318 0.34057451] [0.81238682 0.34057451 0.02572271] [0.81238682 0.65942549 0.97427729] [0.18761318 0.34057451 0.97427729] [0.18761318 0.65942549 0.02572271] [0.02572271 0.65942549 0.18761318] [0.97427729 0.34057451 0.18761318] [0.97427729 0.65942549 0.81238682] [0.02572271 0.34057451 0.81238682] [0.18761318 0.02572271 0.65942549] [0.18761318 0.97427729 0.34057451] [0.81238682 0.97427729 0.65942549] [0.81238682 0.02572271 0.34057451] [0.65942549 0.18761318 0.02572271] [0.34057451 0.18761318 0.97427729] [0.65942549 0.81238682 0.97427729] [0.34057451 0.81238682 0.02572271] [0.15942549 0.52572271 0.31238682] [0.84057451 0.47427729 0.31238682] [0.15942549 0.47427729 0.68761318] [0.84057451 0.52572271 0.68761318] [0.52572271 0.68761318 0.84057451] [0.47427729 0.68761318 0.15942549] [0.47427729 0.31238682 0.84057451] [0.52572271 0.31238682 0.15942549] [0.68761318 0.15942549 0.47427729] [0.68761318 0.84057451 0.52572271] [0.31238682 0.15942549 0.52572271] [0.31238682 0.84057451 0.47427729]] cellpar = Cell([[13.443502458638484, -1.3670487891618415e-32, 2.120403549570622e-31], [-6.285813551434306e-33, 13.443502458638484, -9.964947984877503e-19], [-4.0097664863603646e-32, -9.964947984874343e-19, 13.443502458638484]]) forces = [[-2.20938615e-31 -9.05004836e-10 -9.05004836e-10] [-8.83754460e-31 9.05004836e-10 -9.05004836e-10] [ 5.52346537e-32 -9.05004836e-10 9.05004836e-10] [-1.65703961e-31 9.05004836e-10 9.05004836e-10] [-9.05004836e-10 6.79669133e-29 -9.05004836e-10] [-9.05004836e-10 -6.70831589e-29 9.05004836e-10] [ 9.05004836e-10 6.77459747e-29 -9.05004836e-10] [ 9.05004836e-10 -6.66412817e-29 9.05004836e-10] [-9.05004836e-10 -9.05004836e-10 6.74145668e-29] [ 9.05004836e-10 -9.05004836e-10 6.67517510e-29] [-9.05004836e-10 9.05004836e-10 -6.66412817e-29] [ 9.05004836e-10 9.05004836e-10 -6.75250361e-29] [ 4.41877230e-31 9.05004836e-10 9.05004836e-10] [ 4.41877230e-31 -9.05004836e-10 9.05004836e-10] [ 2.27618428e-42 9.05004836e-10 -9.05004836e-10] [-1.10469307e-31 -9.05004836e-10 -9.05004836e-10] [ 9.05004836e-10 -6.78012094e-29 9.05004836e-10] [ 9.05004836e-10 6.70831589e-29 -9.05004836e-10] [-9.05004836e-10 -6.78564440e-29 9.05004836e-10] [-9.05004836e-10 6.70831589e-29 -9.05004836e-10] [ 9.05004836e-10 9.05004836e-10 -6.77459747e-29] [-9.05004836e-10 9.05004836e-10 -6.70831589e-29] [ 9.05004836e-10 -9.05004836e-10 6.61994044e-29] [-9.05004836e-10 -9.05004836e-10 6.79669133e-29] [-7.32639116e-43 -2.91295371e-10 2.91295371e-10] [-1.00504259e-42 2.91295371e-10 2.91295371e-10] [ 6.90433172e-32 -2.91295371e-10 -2.91295371e-10] [-4.14259903e-32 2.91295371e-10 -2.91295371e-10] [ 2.91295371e-10 2.18131035e-29 -2.91295371e-10] [ 2.91295371e-10 -2.17026342e-29 2.91295371e-10] [-2.91295371e-10 2.17550983e-29 -2.91295371e-10] [-2.91295371e-10 -2.15645476e-29 2.91295371e-10] [-2.91295371e-10 2.91295371e-10 -2.16335909e-29] [ 2.91295371e-10 2.91295371e-10 -2.17026342e-29] [-2.91295371e-10 -2.91295371e-10 2.12607570e-29] [ 2.91295371e-10 -2.91295371e-10 2.15921649e-29] [ 7.32639116e-43 2.91295371e-10 -2.91295371e-10] [ 1.00504259e-42 -2.91295371e-10 -2.91295371e-10] [-1.24277971e-31 2.91295371e-10 2.91295371e-10] [-1.10469307e-31 -2.91295371e-10 2.91295371e-10] [-2.91295371e-10 -2.17026342e-29 2.91295371e-10] [-2.91295371e-10 2.16612082e-29 -2.91295371e-10] [ 2.91295371e-10 -2.12607570e-29 2.91295371e-10] [ 2.91295371e-10 2.17302515e-29 -2.91295371e-10] [ 2.91295371e-10 -2.91295371e-10 2.15921649e-29] [-2.91295371e-10 -2.91295371e-10 2.16473995e-29] [ 2.91295371e-10 2.91295371e-10 -2.17026342e-29] [-2.91295371e-10 2.91295371e-10 -2.14678869e-29] [-8.59510883e-10 -8.59510883e-10 1.68408733e-10] [ 8.59510883e-10 8.59510883e-10 1.68408733e-10] [ 8.59510883e-10 -8.59510883e-10 -1.68408733e-10] [-8.59510883e-10 8.59510883e-10 -1.68408733e-10] [ 1.68408733e-10 -8.59510883e-10 -8.59510883e-10] [ 1.68408733e-10 8.59510883e-10 8.59510883e-10] [-1.68408733e-10 8.59510883e-10 -8.59510883e-10] [-1.68408733e-10 -8.59510883e-10 8.59510883e-10] [-8.59510883e-10 1.68408733e-10 -8.59510883e-10] [ 8.59510883e-10 1.68408733e-10 8.59510883e-10] [-8.59510883e-10 -1.68408733e-10 8.59510883e-10] [ 8.59510883e-10 -1.68408733e-10 -8.59510883e-10] [-8.59510883e-10 -8.59510883e-10 -1.68408733e-10] [ 8.59510883e-10 8.59510883e-10 -1.68408733e-10] [-8.59510883e-10 8.59510883e-10 1.68408733e-10] [ 8.59510883e-10 -8.59510883e-10 1.68408733e-10] [-8.59510883e-10 1.68408733e-10 8.59510883e-10] [ 8.59510883e-10 1.68408733e-10 -8.59510883e-10] [ 8.59510883e-10 -1.68408733e-10 8.59510883e-10] [-8.59510883e-10 -1.68408733e-10 -8.59510883e-10] [ 1.68408733e-10 -8.59510883e-10 8.59510883e-10] [ 1.68408733e-10 8.59510883e-10 -8.59510883e-10] [-1.68408733e-10 -8.59510883e-10 -8.59510883e-10] [-1.68408733e-10 8.59510883e-10 8.59510883e-10] [-8.83225157e-10 -8.83225157e-10 3.01906355e-09] [ 8.83225157e-10 8.83225157e-10 3.01906355e-09] [ 8.83225157e-10 -8.83225157e-10 -3.01906355e-09] [-8.83225157e-10 8.83225157e-10 -3.01906355e-09] [ 3.01906355e-09 -8.83225157e-10 -8.83225157e-10] [ 3.01906355e-09 8.83225157e-10 8.83225157e-10] [-3.01906355e-09 8.83225157e-10 -8.83225157e-10] [-3.01906355e-09 -8.83225157e-10 8.83225157e-10] [-8.83225157e-10 3.01906355e-09 -8.83225157e-10] [ 8.83225157e-10 3.01906355e-09 8.83225157e-10] [-8.83225157e-10 -3.01906355e-09 8.83225157e-10] [ 8.83225157e-10 -3.01906355e-09 -8.83225157e-10] [-8.83225157e-10 -8.83225157e-10 -3.01906355e-09] [ 8.83225157e-10 8.83225157e-10 -3.01906355e-09] [-8.83225157e-10 8.83225157e-10 3.01906355e-09] [ 8.83225157e-10 -8.83225157e-10 3.01906355e-09] [-8.83225157e-10 3.01906355e-09 8.83225157e-10] [ 8.83225157e-10 3.01906355e-09 -8.83225157e-10] [ 8.83225157e-10 -3.01906355e-09 8.83225157e-10] [-8.83225157e-10 -3.01906355e-09 -8.83225157e-10] [ 3.01906355e-09 -8.83225157e-10 8.83225157e-10] [ 3.01906355e-09 8.83225157e-10 -8.83225157e-10] [-3.01906355e-09 -8.83225157e-10 -8.83225157e-10] [-3.01906355e-09 8.83225157e-10 8.83225157e-10] [-6.96016705e-10 -1.92350871e-09 -1.19932724e-09] [ 6.96016705e-10 1.92350871e-09 -1.19932724e-09] [ 6.96016705e-10 -1.92350871e-09 1.19932724e-09] [-6.96016705e-10 1.92350871e-09 1.19932724e-09] [-1.19932724e-09 -6.96016705e-10 -1.92350871e-09] [-1.19932724e-09 6.96016705e-10 1.92350871e-09] [ 1.19932724e-09 6.96016705e-10 -1.92350871e-09] [ 1.19932724e-09 -6.96016705e-10 1.92350871e-09] [-1.92350871e-09 -1.19932724e-09 -6.96016705e-10] [ 1.92350871e-09 -1.19932724e-09 6.96016705e-10] [-1.92350871e-09 1.19932724e-09 6.96016705e-10] [ 1.92350871e-09 1.19932724e-09 -6.96016705e-10] [-1.92350871e-09 -6.96016705e-10 1.19932724e-09] [ 1.92350871e-09 6.96016705e-10 1.19932724e-09] [-1.92350871e-09 6.96016705e-10 -1.19932724e-09] [ 1.92350871e-09 -6.96016705e-10 -1.19932724e-09] [-6.96016705e-10 -1.19932724e-09 1.92350871e-09] [ 6.96016705e-10 -1.19932724e-09 -1.92350871e-09] [ 6.96016705e-10 1.19932724e-09 1.92350871e-09] [-6.96016705e-10 1.19932724e-09 -1.92350871e-09] [-1.19932724e-09 -1.92350871e-09 6.96016705e-10] [-1.19932724e-09 1.92350871e-09 -6.96016705e-10] [ 1.19932724e-09 -1.92350871e-09 -6.96016705e-10] [ 1.19932724e-09 1.92350871e-09 6.96016705e-10] [ 6.96016705e-10 1.92350871e-09 1.19932724e-09] [-6.96016705e-10 -1.92350871e-09 1.19932724e-09] [-6.96016705e-10 1.92350871e-09 -1.19932724e-09] [ 6.96016705e-10 -1.92350871e-09 -1.19932724e-09] [ 1.19932724e-09 6.96016705e-10 1.92350871e-09] [ 1.19932724e-09 -6.96016705e-10 -1.92350871e-09] [-1.19932724e-09 -6.96016705e-10 1.92350871e-09] [-1.19932724e-09 6.96016705e-10 -1.92350871e-09] [ 1.92350871e-09 1.19932724e-09 6.96016705e-10] [-1.92350871e-09 1.19932724e-09 -6.96016705e-10] [ 1.92350871e-09 -1.19932724e-09 -6.96016705e-10] [-1.92350871e-09 -1.19932724e-09 6.96016705e-10] [ 1.92350871e-09 6.96016705e-10 -1.19932724e-09] [-1.92350871e-09 -6.96016705e-10 -1.19932724e-09] [ 1.92350871e-09 -6.96016705e-10 1.19932724e-09] [-1.92350871e-09 6.96016705e-10 1.19932724e-09] [ 6.96016705e-10 1.19932724e-09 -1.92350871e-09] [-6.96016705e-10 1.19932724e-09 1.92350871e-09] [-6.96016705e-10 -1.19932724e-09 -1.92350871e-09] [ 6.96016705e-10 -1.19932724e-09 1.92350871e-09] [ 1.19932724e-09 1.92350871e-09 -6.96016705e-10] [ 1.19932724e-09 -1.92350871e-09 6.96016705e-10] [-1.19932724e-09 1.92350871e-09 6.96016705e-10] [-1.19932724e-09 -1.92350871e-09 -6.96016705e-10]] stress = [ 6.05572550e-11 6.05572550e-11 6.05572550e-11 6.33967107e-27 -3.63742733e-34 5.02915992e-50] energy per atom = -1.3707865574494695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0