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 15:05:37 -187.258202 1.6966 BFGS: 1 15:05:37 -189.263240 1.4940 BFGS: 2 15:05:37 -192.025002 0.9981 BFGS: 3 15:05:37 -193.254061 0.4910 BFGS: 4 15:05:38 -193.512485 0.3501 BFGS: 5 15:05:38 -193.754025 0.3275 BFGS: 6 15:05:38 -194.090969 0.3066 BFGS: 7 15:05:38 -194.217234 0.3125 BFGS: 8 15:05:38 -194.294023 0.3027 BFGS: 9 15:05:38 -194.338366 0.2931 BFGS: 10 15:05:39 -194.384883 0.2855 BFGS: 11 15:05:39 -194.433057 0.2811 BFGS: 12 15:05:39 -194.491377 0.2776 BFGS: 13 15:05:39 -194.554051 0.2728 BFGS: 14 15:05:40 -194.609862 0.2657 BFGS: 15 15:05:40 -194.648860 0.2562 BFGS: 16 15:05:40 -194.663488 0.2509 BFGS: 17 15:05:41 -194.679897 0.2439 BFGS: 18 15:05:41 -194.695610 0.2374 BFGS: 19 15:05:41 -194.716784 0.2299 BFGS: 20 15:05:42 -194.738955 0.2247 BFGS: 21 15:05:43 -194.762620 0.2209 BFGS: 22 15:05:43 -194.788019 0.2178 BFGS: 23 15:05:43 -194.814830 0.2150 BFGS: 24 15:05:44 -194.842737 0.2123 BFGS: 25 15:05:44 -194.871494 0.2139 BFGS: 26 15:05:44 -194.900914 0.2209 BFGS: 27 15:05:45 -194.930853 0.2264 BFGS: 28 15:05:45 -194.961200 0.2309 BFGS: 29 15:05:45 -194.991866 0.2345 BFGS: 30 15:05:46 -195.022779 0.2374 BFGS: 31 15:05:46 -195.053881 0.2398 BFGS: 32 15:05:46 -195.085124 0.2416 BFGS: 33 15:05:47 -195.116467 0.2430 BFGS: 34 15:05:47 -195.147876 0.2440 BFGS: 35 15:05:47 -195.179321 0.2447 BFGS: 36 15:05:47 -195.210775 0.2452 BFGS: 37 15:05:47 -195.242217 0.2454 BFGS: 38 15:05:48 -195.273625 0.2454 BFGS: 39 15:05:48 -195.304980 0.2453 BFGS: 40 15:05:48 -195.336230 0.2449 BFGS: 41 15:05:48 -195.367334 0.2443 BFGS: 42 15:05:48 -195.398317 0.2435 BFGS: 43 15:05:49 -195.429173 0.2426 BFGS: 44 15:05:49 -195.459887 0.2416 BFGS: 45 15:05:50 -195.490447 0.2404 BFGS: 46 15:05:50 -195.520842 0.2392 BFGS: 47 15:05:50 -195.551062 0.2379 BFGS: 48 15:05:50 -195.581096 0.2365 BFGS: 49 15:05:51 -195.610937 0.2350 BFGS: 50 15:05:51 -195.640576 0.2334 BFGS: 51 15:05:51 -195.670006 0.2318 BFGS: 52 15:05:51 -195.699221 0.2302 BFGS: 53 15:05:51 -195.728208 0.2285 BFGS: 54 15:05:52 -195.756989 0.2267 BFGS: 55 15:05:52 -195.785529 0.2249 BFGS: 56 15:05:52 -195.813832 0.2231 BFGS: 57 15:05:53 -195.841892 0.2212 BFGS: 58 15:05:53 -195.869705 0.2193 BFGS: 59 15:05:53 -195.897266 0.2173 BFGS: 60 15:05:53 -195.924571 0.2153 BFGS: 61 15:05:53 -195.951615 0.2133 BFGS: 62 15:05:53 -195.978396 0.2112 BFGS: 63 15:05:54 -196.004911 0.2092 BFGS: 64 15:05:54 -196.031157 0.2070 BFGS: 65 15:05:54 -196.057131 0.2049 BFGS: 66 15:05:54 -196.082831 0.2028 BFGS: 67 15:05:55 -196.108259 0.2006 BFGS: 68 15:05:55 -196.133424 0.1984 BFGS: 69 15:05:55 -196.158312 0.1962 BFGS: 70 15:05:55 -196.182918 0.1940 BFGS: 71 15:05:55 -196.207253 0.1918 BFGS: 72 15:05:56 -196.231307 0.1896 BFGS: 73 15:05:56 -196.255074 0.1874 BFGS: 74 15:05:56 -196.278570 0.1852 BFGS: 75 15:05:56 -196.301784 0.1830 BFGS: 76 15:05:57 -196.324710 0.1807 BFGS: 77 15:05:57 -196.347347 0.1784 BFGS: 78 15:05:57 -196.369692 0.1761 BFGS: 79 15:05:57 -196.391743 0.1738 BFGS: 80 15:05:57 -196.413501 0.1715 BFGS: 81 15:05:58 -196.434965 0.1692 BFGS: 82 15:05:58 -196.456133 0.1668 BFGS: 83 15:05:58 -196.477007 0.1645 BFGS: 84 15:05:58 -196.497586 0.1622 BFGS: 85 15:05:59 -196.517871 0.1599 BFGS: 86 15:05:59 -196.537861 0.1575 BFGS: 87 15:05:59 -196.557558 0.1552 BFGS: 88 15:06:00 -196.576962 0.1529 BFGS: 89 15:06:00 -196.596074 0.1506 BFGS: 90 15:06:00 -196.614894 0.1483 BFGS: 91 15:06:00 -196.633424 0.1460 BFGS: 92 15:06:00 -196.651665 0.1437 BFGS: 93 15:06:01 -196.669617 0.1414 BFGS: 94 15:06:01 -196.687282 0.1391 BFGS: 95 15:06:01 -196.704660 0.1368 BFGS: 96 15:06:01 -196.721754 0.1346 BFGS: 97 15:06:02 -196.738564 0.1323 BFGS: 98 15:06:02 -196.755091 0.1301 BFGS: 99 15:06:02 -196.771338 0.1278 BFGS: 100 15:06:02 -196.787305 0.1256 BFGS: 101 15:06:02 -196.802994 0.1234 BFGS: 102 15:06:03 -196.818406 0.1212 BFGS: 103 15:06:03 -196.833544 0.1190 BFGS: 104 15:06:03 -196.848400 0.1168 BFGS: 105 15:06:03 -196.862984 0.1147 BFGS: 106 15:06:03 -196.877299 0.1125 BFGS: 107 15:06:03 -196.891348 0.1104 BFGS: 108 15:06:04 -196.905132 0.1082 BFGS: 109 15:06:04 -196.918654 0.1061 BFGS: 110 15:06:04 -196.931915 0.1041 BFGS: 111 15:06:04 -196.944918 0.1020 BFGS: 112 15:06:04 -196.957664 0.0999 BFGS: 113 15:06:05 -196.970155 0.0979 BFGS: 114 15:06:05 -196.982393 0.0958 BFGS: 115 15:06:05 -196.994380 0.0938 BFGS: 116 15:06:05 -197.006118 0.0918 BFGS: 117 15:06:05 -197.017610 0.0898 BFGS: 118 15:06:05 -197.028856 0.0878 BFGS: 119 15:06:06 -197.039858 0.0859 BFGS: 120 15:06:06 -197.050620 0.0839 BFGS: 121 15:06:06 -197.061143 0.0820 BFGS: 122 15:06:06 -197.071429 0.0801 BFGS: 123 15:06:06 -197.081479 0.0782 BFGS: 124 15:06:06 -197.091297 0.0764 BFGS: 125 15:06:07 -197.100884 0.0745 BFGS: 126 15:06:07 -197.110242 0.0727 BFGS: 127 15:06:07 -197.119374 0.0708 BFGS: 128 15:06:07 -197.128281 0.0690 BFGS: 129 15:06:08 -197.136966 0.0673 BFGS: 130 15:06:08 -197.145431 0.0655 BFGS: 131 15:06:09 -197.153679 0.0638 BFGS: 132 15:06:09 -197.161711 0.0620 BFGS: 133 15:06:10 -197.169529 0.0603 BFGS: 134 15:06:10 -197.177137 0.0587 BFGS: 135 15:06:11 -197.184537 0.0570 BFGS: 136 15:06:11 -197.191731 0.0554 BFGS: 137 15:06:12 -197.198720 0.0538 BFGS: 138 15:06:12 -197.205510 0.0522 BFGS: 139 15:06:13 -197.212111 0.0506 BFGS: 140 15:06:13 -197.218526 0.0491 BFGS: 141 15:06:14 -197.224757 0.0476 BFGS: 142 15:06:15 -197.230807 0.0462 BFGS: 143 15:06:15 -197.236678 0.0448 BFGS: 144 15:06:15 -197.242374 0.0435 BFGS: 145 15:06:16 -197.247896 0.0421 BFGS: 146 15:06:16 -197.253249 0.0408 BFGS: 147 15:06:16 -197.258434 0.0396 BFGS: 148 15:06:16 -197.263456 0.0384 BFGS: 149 15:06:16 -197.268316 0.0372 BFGS: 150 15:06:17 -197.273019 0.0360 BFGS: 151 15:06:17 -197.277568 0.0349 BFGS: 152 15:06:17 -197.281965 0.0338 BFGS: 153 15:06:17 -197.286214 0.0328 BFGS: 154 15:06:17 -197.290318 0.0318 BFGS: 155 15:06:18 -197.294281 0.0309 BFGS: 156 15:06:18 -197.298107 0.0300 BFGS: 157 15:06:18 -197.301797 0.0291 BFGS: 158 15:06:18 -197.305357 0.0283 BFGS: 159 15:06:18 -197.308790 0.0275 BFGS: 160 15:06:19 -197.312100 0.0268 BFGS: 161 15:06:19 -197.315290 0.0262 BFGS: 162 15:06:19 -197.318364 0.0256 BFGS: 163 15:06:19 -197.321326 0.0250 BFGS: 164 15:06:19 -197.324180 0.0245 BFGS: 165 15:06:19 -197.326930 0.0240 BFGS: 166 15:06:19 -197.329604 0.0237 BFGS: 167 15:06:20 -197.332209 0.0234 BFGS: 168 15:06:20 -197.334748 0.0232 BFGS: 169 15:06:20 -197.337223 0.0230 BFGS: 170 15:06:20 -197.339638 0.0228 BFGS: 171 15:06:20 -197.341995 0.0226 BFGS: 172 15:06:20 -197.344282 0.0225 BFGS: 173 15:06:20 -197.346499 0.0223 BFGS: 174 15:06:21 -197.348650 0.0221 BFGS: 175 15:06:21 -197.350738 0.0220 BFGS: 176 15:06:21 -197.352765 0.0218 BFGS: 177 15:06:21 -197.354734 0.0217 BFGS: 178 15:06:21 -197.356648 0.0217 BFGS: 179 15:06:21 -197.358512 0.0218 BFGS: 180 15:06:21 -197.360326 0.0219 BFGS: 181 15:06:21 -197.362095 0.0219 BFGS: 182 15:06:22 -197.363821 0.0219 BFGS: 183 15:06:22 -197.365506 0.0219 BFGS: 184 15:06:22 -197.367151 0.0218 BFGS: 185 15:06:22 -197.368761 0.0217 BFGS: 186 15:06:22 -197.370335 0.0215 BFGS: 187 15:06:22 -197.371873 0.0213 BFGS: 188 15:06:22 -197.373378 0.0210 BFGS: 189 15:06:22 -197.374849 0.0206 BFGS: 190 15:06:23 -197.376287 0.0202 BFGS: 191 15:06:23 -197.377691 0.0198 BFGS: 192 15:06:23 -197.379059 0.0192 BFGS: 193 15:06:23 -197.380391 0.0186 BFGS: 194 15:06:23 -197.381683 0.0179 BFGS: 195 15:06:23 -197.382934 0.0173 BFGS: 196 15:06:23 -197.384140 0.0166 BFGS: 197 15:06:24 -197.385285 0.0158 BFGS: 198 15:06:24 -197.386384 0.0149 BFGS: 199 15:06:24 -197.387438 0.0138 BFGS: 200 15:06:24 -197.388450 0.0124 BFGS: 201 15:06:24 -197.389432 0.0104 BFGS: 202 15:06:24 -197.390247 0.0080 BFGS: 203 15:06:24 -197.390890 0.0066 BFGS: 204 15:06:24 -197.391532 0.0057 BFGS: 205 15:06:25 -197.392036 0.0051 BFGS: 206 15:06:25 -197.392449 0.0045 BFGS: 207 15:06:25 -197.392778 0.0039 BFGS: 208 15:06:25 -197.393021 0.0032 BFGS: 209 15:06:25 -197.393177 0.0024 BFGS: 210 15:06:25 -197.393249 0.0015 BFGS: 211 15:06:25 -197.393258 0.0011 BFGS: 212 15:06:26 -197.393260 0.0009 BFGS: 213 15:06:26 -197.393262 0.0006 BFGS: 214 15:06:26 -197.393263 0.0004 BFGS: 215 15:06:26 -197.393264 0.0003 BFGS: 216 15:06:26 -197.393264 0.0002 BFGS: 217 15:06:26 -197.393264 0.0002 BFGS: 218 15:06:26 -197.393264 0.0001 BFGS: 219 15:06:27 -197.393264 0.0001 BFGS: 220 15:06:27 -197.393264 0.0000 BFGS: 221 15:06:27 -197.393264 0.0000 BFGS: 222 15:06:27 -197.393264 0.0000 BFGS: 223 15:06:27 -197.393264 0.0000 BFGS: 224 15:06:28 -197.393264 0.0000 BFGS: 225 15:06:28 -197.393264 0.0000 BFGS: 226 15:06:28 -197.393264 0.0000 BFGS: 227 15:06:28 -197.393264 0.0000 BFGS: 228 15:06:28 -197.393264 0.0000 BFGS: 229 15:06:28 -197.393264 0.0000 BFGS: 230 15:06:28 -197.393264 0.0000 BFGS: 231 15:06:29 -197.393264 0.0000 BFGS: 232 15:06:29 -197.393264 0.0000 BFGS: 233 15:06:29 -197.393264 0.0000 Minimization converged after 233 steps. Maximum force component: 3.0190615432258947e-09 eV/Angstrom Maximum stress component: 6.055715728280604e-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([[13.443502458638482, -1.2928004373294354e-31, 1.9455419933589524e-32], [6.427849695454655e-33, 13.443502458638482, -4.529881942784398e-18], [-7.527271184041866e-33, -4.52988194278433e-18, 13.443502458638482]]) forces = [[ 7.40124007e-44 -9.05008590e-10 -9.05008590e-10] [-1.32563169e-30 9.05008590e-10 -9.05008590e-10] [-6.62815845e-31 -9.05008590e-10 9.05008590e-10] [-2.20938615e-31 9.05008590e-10 9.05008590e-10] [-9.05008590e-10 3.05280366e-28 -9.05008590e-10] [-9.05008590e-10 -3.05390835e-28 9.05008590e-10] [ 9.05008590e-10 3.04286142e-28 -9.05008590e-10] [ 9.05008590e-10 -3.05390835e-28 9.05008590e-10] [-9.05008590e-10 -9.05008590e-10 3.04948958e-28] [ 9.05008590e-10 -9.05008590e-10 3.04065204e-28] [-9.05008590e-10 9.05008590e-10 -3.04507081e-28] [ 9.05008590e-10 9.05008590e-10 -3.05390835e-28] [ 4.41877230e-31 9.05008590e-10 9.05008590e-10] [ 4.41877230e-31 -9.05008590e-10 9.05008590e-10] [ 4.41877230e-31 9.05008590e-10 -9.05008590e-10] [-4.41877230e-31 -9.05008590e-10 -9.05008590e-10] [ 9.05008590e-10 -3.05390835e-28 9.05008590e-10] [ 9.05008590e-10 3.05390835e-28 -9.05008590e-10] [-9.05008590e-10 -3.04065204e-28 9.05008590e-10] [-9.05008590e-10 3.05390835e-28 -9.05008590e-10] [ 9.05008590e-10 9.05008590e-10 -3.05059427e-28] [-9.05008590e-10 9.05008590e-10 -3.04065204e-28] [ 9.05008590e-10 -9.05008590e-10 3.04507081e-28] [-9.05008590e-10 -9.05008590e-10 3.05390835e-28] [ 3.31407922e-31 -2.91296378e-10 2.91296378e-10] [ 3.17599259e-31 2.91296378e-10 2.91296378e-10] [-2.20938615e-31 -2.91296378e-10 -2.91296378e-10] [-5.52346537e-32 2.91296378e-10 -2.91296378e-10] [ 2.91296378e-10 9.83131465e-29 -2.91296378e-10] [ 2.91296378e-10 -9.79334083e-29 2.91296378e-10] [-2.91296378e-10 9.77124697e-29 -2.91296378e-10] [-2.91296378e-10 -9.80438776e-29 2.91296378e-10] [-2.91296378e-10 2.91296378e-10 -9.80991122e-29] [ 2.91296378e-10 2.91296378e-10 -9.78229390e-29] [-2.91296378e-10 -2.91296378e-10 9.79368604e-29] [ 2.91296378e-10 -2.91296378e-10 9.82648162e-29] [-2.20938615e-31 2.91296378e-10 -2.91296378e-10] [-3.86642576e-31 -2.91296378e-10 -2.91296378e-10] [ 2.20938615e-31 2.91296378e-10 2.91296378e-10] [ 2.20938615e-31 -2.91296378e-10 2.91296378e-10] [-2.91296378e-10 -9.82441032e-29 2.91296378e-10] [-2.91296378e-10 9.77677043e-29 -2.91296378e-10] [ 2.91296378e-10 -9.78229390e-29 2.91296378e-10] [ 2.91296378e-10 9.81543469e-29 -2.91296378e-10] [ 2.91296378e-10 -2.91296378e-10 9.82648162e-29] [-2.91296378e-10 -2.91296378e-10 9.78229390e-29] [ 2.91296378e-10 2.91296378e-10 -9.78833519e-29] [-2.91296378e-10 2.91296378e-10 -9.82095815e-29] [-8.59514451e-10 -8.59514451e-10 1.68411862e-10] [ 8.59514451e-10 8.59514451e-10 1.68411862e-10] [ 8.59514451e-10 -8.59514451e-10 -1.68411862e-10] [-8.59514451e-10 8.59514451e-10 -1.68411862e-10] [ 1.68411862e-10 -8.59514451e-10 -8.59514451e-10] [ 1.68411862e-10 8.59514451e-10 8.59514451e-10] [-1.68411862e-10 8.59514451e-10 -8.59514451e-10] [-1.68411862e-10 -8.59514451e-10 8.59514451e-10] [-8.59514451e-10 1.68411862e-10 -8.59514451e-10] [ 8.59514451e-10 1.68411862e-10 8.59514451e-10] [-8.59514451e-10 -1.68411862e-10 8.59514451e-10] [ 8.59514451e-10 -1.68411862e-10 -8.59514451e-10] [-8.59514451e-10 -8.59514451e-10 -1.68411862e-10] [ 8.59514451e-10 8.59514451e-10 -1.68411862e-10] [-8.59514451e-10 8.59514451e-10 1.68411862e-10] [ 8.59514451e-10 -8.59514451e-10 1.68411862e-10] [-8.59514451e-10 1.68411862e-10 8.59514451e-10] [ 8.59514451e-10 1.68411862e-10 -8.59514451e-10] [ 8.59514451e-10 -1.68411862e-10 8.59514451e-10] [-8.59514451e-10 -1.68411862e-10 -8.59514451e-10] [ 1.68411862e-10 -8.59514451e-10 8.59514451e-10] [ 1.68411862e-10 8.59514451e-10 -8.59514451e-10] [-1.68411862e-10 -8.59514451e-10 -8.59514451e-10] [-1.68411862e-10 8.59514451e-10 8.59514451e-10] [-8.83234984e-10 -8.83234984e-10 3.01906154e-09] [ 8.83234984e-10 8.83234984e-10 3.01906154e-09] [ 8.83234984e-10 -8.83234984e-10 -3.01906154e-09] [-8.83234984e-10 8.83234984e-10 -3.01906154e-09] [ 3.01906154e-09 -8.83234984e-10 -8.83234984e-10] [ 3.01906154e-09 8.83234984e-10 8.83234984e-10] [-3.01906154e-09 8.83234984e-10 -8.83234984e-10] [-3.01906154e-09 -8.83234984e-10 8.83234984e-10] [-8.83234984e-10 3.01906154e-09 -8.83234984e-10] [ 8.83234984e-10 3.01906154e-09 8.83234984e-10] [-8.83234984e-10 -3.01906154e-09 8.83234984e-10] [ 8.83234984e-10 -3.01906154e-09 -8.83234984e-10] [-8.83234984e-10 -8.83234984e-10 -3.01906154e-09] [ 8.83234984e-10 8.83234984e-10 -3.01906154e-09] [-8.83234984e-10 8.83234984e-10 3.01906154e-09] [ 8.83234984e-10 -8.83234984e-10 3.01906154e-09] [-8.83234984e-10 3.01906154e-09 8.83234984e-10] [ 8.83234984e-10 3.01906154e-09 -8.83234984e-10] [ 8.83234984e-10 -3.01906154e-09 8.83234984e-10] [-8.83234984e-10 -3.01906154e-09 -8.83234984e-10] [ 3.01906154e-09 -8.83234984e-10 8.83234984e-10] [ 3.01906154e-09 8.83234984e-10 -8.83234984e-10] [-3.01906154e-09 -8.83234984e-10 -8.83234984e-10] [-3.01906154e-09 8.83234984e-10 8.83234984e-10] [-6.96021354e-10 -1.92351222e-09 -1.19933642e-09] [ 6.96021354e-10 1.92351222e-09 -1.19933642e-09] [ 6.96021354e-10 -1.92351222e-09 1.19933642e-09] [-6.96021354e-10 1.92351222e-09 1.19933642e-09] [-1.19933642e-09 -6.96021354e-10 -1.92351222e-09] [-1.19933642e-09 6.96021354e-10 1.92351222e-09] [ 1.19933642e-09 6.96021354e-10 -1.92351222e-09] [ 1.19933642e-09 -6.96021354e-10 1.92351222e-09] [-1.92351222e-09 -1.19933642e-09 -6.96021354e-10] [ 1.92351222e-09 -1.19933642e-09 6.96021354e-10] [-1.92351222e-09 1.19933642e-09 6.96021354e-10] [ 1.92351222e-09 1.19933642e-09 -6.96021354e-10] [-1.92351222e-09 -6.96021354e-10 1.19933642e-09] [ 1.92351222e-09 6.96021354e-10 1.19933642e-09] [-1.92351222e-09 6.96021354e-10 -1.19933642e-09] [ 1.92351222e-09 -6.96021354e-10 -1.19933642e-09] [-6.96021354e-10 -1.19933642e-09 1.92351222e-09] [ 6.96021354e-10 -1.19933642e-09 -1.92351222e-09] [ 6.96021354e-10 1.19933642e-09 1.92351222e-09] [-6.96021354e-10 1.19933642e-09 -1.92351222e-09] [-1.19933642e-09 -1.92351222e-09 6.96021354e-10] [-1.19933642e-09 1.92351222e-09 -6.96021354e-10] [ 1.19933642e-09 -1.92351222e-09 -6.96021354e-10] [ 1.19933642e-09 1.92351222e-09 6.96021354e-10] [ 6.96021354e-10 1.92351222e-09 1.19933642e-09] [-6.96021354e-10 -1.92351222e-09 1.19933642e-09] [-6.96021354e-10 1.92351222e-09 -1.19933642e-09] [ 6.96021354e-10 -1.92351222e-09 -1.19933642e-09] [ 1.19933642e-09 6.96021354e-10 1.92351222e-09] [ 1.19933642e-09 -6.96021354e-10 -1.92351222e-09] [-1.19933642e-09 -6.96021354e-10 1.92351222e-09] [-1.19933642e-09 6.96021354e-10 -1.92351222e-09] [ 1.92351222e-09 1.19933642e-09 6.96021354e-10] [-1.92351222e-09 1.19933642e-09 -6.96021354e-10] [ 1.92351222e-09 -1.19933642e-09 -6.96021354e-10] [-1.92351222e-09 -1.19933642e-09 6.96021354e-10] [ 1.92351222e-09 6.96021354e-10 -1.19933642e-09] [-1.92351222e-09 -6.96021354e-10 -1.19933642e-09] [ 1.92351222e-09 -6.96021354e-10 1.19933642e-09] [-1.92351222e-09 6.96021354e-10 1.19933642e-09] [ 6.96021354e-10 1.19933642e-09 -1.92351222e-09] [-6.96021354e-10 1.19933642e-09 1.92351222e-09] [-6.96021354e-10 -1.19933642e-09 -1.92351222e-09] [ 6.96021354e-10 -1.19933642e-09 1.92351222e-09] [ 1.19933642e-09 1.92351222e-09 -6.96021354e-10] [ 1.19933642e-09 -1.92351222e-09 6.96021354e-10] [-1.19933642e-09 1.92351222e-09 6.96021354e-10] [-1.19933642e-09 -1.92351222e-09 -6.96021354e-10]] stress = [6.05571573e-11 6.05571573e-11 6.05571573e-11 2.50061656e-27 2.07729343e-59 9.08747328e-61] 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