element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP84_10_i4m3n10o_7o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.2304', '0.56199443', '0.82587457', '105.9394', '0.75170035', '0.21556713', '0.64786681', '0.40301867', '0.39671244', '0.10633634', '0.0072051833', '0.11256226', '0.32852543', '0.41257573', '0.62199539', '0.25593437', '0.21573968', '0.92663575', '0.237792', '0.38521248', '0.28897077', '0.46212573', '0.32017794', '0.78669083', '0.25041494', '0.10766276', '0.77151708', '0.86579596', '0.32364324', '0.76048633', '0.63861712', '0.17262042', '0.71397819', '0.69599076', '0.16299929', '0.21355891', '0.48833224', '0.15774796', '0.28471863', '0.2816605', '0.18000525', '0.27279029', '0.078827899', '0.0046519917', '0.24148892', '0.33805941', '0.50047909', '0.2292439', '0.66037839', '0.10974035', '0.18433328', '0.3596264', '0.21837318', '0.81614252', '0.61683395', '0.4051281', '0.31458579', '0.59536731', '0.40230694', '0.81682647', '0.36178853', '0.2276838', '0.31706598', '0.20693573', '0.098145849', '0.81292078', '0.98749518', '0.91307531', '0.68555502', '0.25327536'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0.75170035 0. ] [0.35213319 0. 0.21556713] [0.60328756 0. 0.40301867] [0.99279482 0. 0.10633634] [0.67147457 0. 0.11256226] [0.37800461 0.5 0.41257573] [0.78426032 0.5 0.25593437] [0.762208 0.5 0.92663575] [0.53787427 0.28897077 0.38521248] [0.74958506 0.78669083 0.32017794] [0.13420404 0.77151708 0.10766276] [0.36138288 0.76048633 0.32364324] [0.30400924 0.71397819 0.17262042] [0.51166776 0.21355891 0.16299929] [0.7183395 0.28471863 0.15774796] [0.9211721 0.27279029 0.18000525] [0.66194059 0.24148892 0.00465199] [0.33962161 0.2292439 0.50047909] [0.6403736 0.18433328 0.10974035] [0.38316605 0.81614252 0.21837318] [0.40463269 0.31458579 0.4051281 ] [0.63821147 0.81682647 0.40230694] [0.79306427 0.31706598 0.2276838 ] [0.01250482 0.81292078 0.09814585] [0.74672464 0.68555502 0.91307531]] spacegroup = 10 cell = [[12.5784, 0, 0], [0, 8.5594, 0], [4.1825801337271, 0, 14.644832111873]] ========================================= Step Time Energy fmax BFGS: 0 15:48:59 -753.941634 1.756386 BFGS: 1 15:48:59 -754.398756 0.880448 BFGS: 2 15:49:00 -754.630864 0.561062 BFGS: 3 15:49:00 -754.736357 0.476661 BFGS: 4 15:49:01 -754.815691 0.458757 BFGS: 5 15:49:01 -754.885475 0.454486 BFGS: 6 15:49:02 -754.984570 0.458791 BFGS: 7 15:49:02 -755.071427 0.502183 BFGS: 8 15:49:02 -755.151575 0.549538 BFGS: 9 15:49:03 -755.224536 0.593473 BFGS: 10 15:49:03 -755.291329 0.631149 BFGS: 11 15:49:04 -755.353949 0.661950 BFGS: 12 15:49:04 -755.414040 0.686513 BFGS: 13 15:49:05 -755.472642 0.705547 BFGS: 14 15:49:05 -755.530286 0.719792 BFGS: 15 15:49:06 -755.587223 0.730150 BFGS: 16 15:49:06 -755.643524 0.737150 BFGS: 17 15:49:06 -755.699270 0.741368 BFGS: 18 15:49:07 -755.754460 0.743002 BFGS: 19 15:49:07 -755.809098 0.742408 BFGS: 20 15:49:08 -755.863207 0.739952 BFGS: 21 15:49:08 -755.916783 0.735694 BFGS: 22 15:49:09 -755.969815 0.729805 BFGS: 23 15:49:09 -756.022375 0.722830 BFGS: 24 15:49:10 -756.074425 0.715022 BFGS: 25 15:49:10 -756.125960 0.706591 BFGS: 26 15:49:11 -756.176994 0.697386 BFGS: 27 15:49:11 -756.227522 0.687365 BFGS: 28 15:49:11 -756.277557 0.676568 BFGS: 29 15:49:12 -756.327084 0.665396 BFGS: 30 15:49:12 -756.376092 0.654136 BFGS: 31 15:49:13 -756.424556 0.642894 BFGS: 32 15:49:13 -756.472474 0.631554 BFGS: 33 15:49:13 -756.519870 0.620139 BFGS: 34 15:49:13 -756.566758 0.608546 BFGS: 35 15:49:14 -756.613143 0.596822 BFGS: 36 15:49:14 -756.659044 0.585012 BFGS: 37 15:49:15 -756.704445 0.573125 BFGS: 38 15:49:15 -756.749353 0.561166 BFGS: 39 15:49:15 -756.793750 0.548994 BFGS: 40 15:49:16 -756.837669 0.536535 BFGS: 41 15:49:16 -756.881099 0.523949 BFGS: 42 15:49:16 -756.924020 0.511266 BFGS: 43 15:49:17 -756.966414 0.498611 BFGS: 44 15:49:17 -757.008285 0.486087 BFGS: 45 15:49:17 -757.049600 0.473485 BFGS: 46 15:49:18 -757.090357 0.460774 BFGS: 47 15:49:18 -757.130555 0.448061 BFGS: 48 15:49:19 -757.170206 0.435251 BFGS: 49 15:49:19 -757.209325 0.422435 BFGS: 50 15:49:20 -757.247874 0.409622 BFGS: 51 15:49:20 -757.285847 0.396791 BFGS: 52 15:49:20 -757.323248 0.384059 BFGS: 53 15:49:21 -757.360056 0.371378 BFGS: 54 15:49:21 -757.396266 0.358579 BFGS: 55 15:49:21 -757.431893 0.345793 BFGS: 56 15:49:21 -757.466906 0.333023 BFGS: 57 15:49:22 -757.501309 0.320342 BFGS: 58 15:49:22 -757.535081 0.307776 BFGS: 59 15:49:23 -757.568230 0.299528 BFGS: 60 15:49:23 -757.600717 0.292301 BFGS: 61 15:49:24 -757.632551 0.284964 BFGS: 62 15:49:24 -757.663701 0.277555 BFGS: 63 15:49:24 -757.694167 0.270049 BFGS: 64 15:49:25 -757.723951 0.262525 BFGS: 65 15:49:25 -757.753045 0.254857 BFGS: 66 15:49:25 -757.781425 0.247013 BFGS: 67 15:49:26 -757.809077 0.238993 BFGS: 68 15:49:26 -757.835993 0.230780 BFGS: 69 15:49:27 -757.862153 0.222417 BFGS: 70 15:49:27 -757.887557 0.214085 BFGS: 71 15:49:27 -757.912190 0.205485 BFGS: 72 15:49:28 -757.936016 0.196653 BFGS: 73 15:49:28 -757.959024 0.187620 BFGS: 74 15:49:28 -757.981178 0.178426 BFGS: 75 15:49:29 -758.002493 0.169061 BFGS: 76 15:49:29 -758.022934 0.159559 BFGS: 77 15:49:30 -758.042495 0.153893 BFGS: 78 15:49:30 -758.061166 0.154240 BFGS: 79 15:49:31 -758.078940 0.154218 BFGS: 80 15:49:31 -758.095789 0.153721 BFGS: 81 15:49:32 -758.111684 0.152673 BFGS: 82 15:49:32 -758.126613 0.151048 BFGS: 83 15:49:32 -758.140536 0.148728 BFGS: 84 15:49:33 -758.153431 0.145604 BFGS: 85 15:49:33 -758.165306 0.141636 BFGS: 86 15:49:33 -758.176129 0.136605 BFGS: 87 15:49:34 -758.185896 0.130353 BFGS: 88 15:49:34 -758.194630 0.144344 BFGS: 89 15:49:35 -758.202405 0.159555 BFGS: 90 15:49:35 -758.209387 0.175027 BFGS: 91 15:49:36 -758.216088 0.190860 BFGS: 92 15:49:36 -758.223334 0.203843 BFGS: 93 15:49:36 -758.232430 0.205677 BFGS: 94 15:49:37 -758.244649 0.194656 BFGS: 95 15:49:38 -758.253762 0.179544 BFGS: 96 15:49:38 -758.261277 0.163172 BFGS: 97 15:49:38 -758.267702 0.145844 BFGS: 98 15:49:39 -758.273399 0.133557 BFGS: 99 15:49:39 -758.278798 0.136917 BFGS: 100 15:49:40 -758.284917 0.139230 BFGS: 101 15:49:40 -758.293223 0.139677 BFGS: 102 15:49:41 -758.305880 0.136482 BFGS: 103 15:49:41 -758.316168 0.131100 BFGS: 104 15:49:42 -758.325233 0.124755 BFGS: 105 15:49:42 -758.333566 0.117706 BFGS: 106 15:49:43 -758.341236 0.114264 BFGS: 107 15:49:43 -758.348218 0.112708 BFGS: 108 15:49:44 -758.354480 0.109412 BFGS: 109 15:49:44 -758.360035 0.104458 BFGS: 110 15:49:44 -758.364913 0.097797 BFGS: 111 15:49:45 -758.369202 0.099247 BFGS: 112 15:49:45 -758.373002 0.106020 BFGS: 113 15:49:46 -758.376498 0.111794 BFGS: 114 15:49:46 -758.379977 0.115998 BFGS: 115 15:49:47 -758.383857 0.117537 BFGS: 116 15:49:47 -758.389018 0.113058 BFGS: 117 15:49:47 -758.393643 0.101904 BFGS: 118 15:49:48 -758.398002 0.087039 BFGS: 119 15:49:48 -758.401675 0.070651 BFGS: 120 15:49:48 -758.404406 0.055182 BFGS: 121 15:49:49 -758.406162 0.049264 BFGS: 122 15:49:49 -758.408871 0.057484 BFGS: 123 15:49:49 -758.410945 0.059711 BFGS: 124 15:49:50 -758.412580 0.055845 BFGS: 125 15:49:50 -758.414223 0.054065 BFGS: 126 15:49:51 -758.416248 0.054163 BFGS: 127 15:49:51 -758.418801 0.049577 BFGS: 128 15:49:51 -758.421138 0.059241 BFGS: 129 15:49:52 -758.422929 0.064613 BFGS: 130 15:49:52 -758.424559 0.057873 BFGS: 131 15:49:52 -758.426804 0.044900 BFGS: 132 15:49:53 -758.429705 0.051642 BFGS: 133 15:49:53 -758.432051 0.052585 BFGS: 134 15:49:54 -758.434178 0.051533 BFGS: 135 15:49:54 -758.436323 0.046983 BFGS: 136 15:49:55 -758.438643 0.049062 BFGS: 137 15:49:55 -758.440640 0.048093 BFGS: 138 15:49:56 -758.442431 0.040636 BFGS: 139 15:49:56 -758.443850 0.035350 BFGS: 140 15:49:56 -758.444936 0.039268 BFGS: 141 15:49:57 -758.446169 0.043862 BFGS: 142 15:49:57 -758.447592 0.044755 BFGS: 143 15:49:57 -758.449009 0.048891 BFGS: 144 15:49:58 -758.450263 0.046031 BFGS: 145 15:49:58 -758.451644 0.042676 BFGS: 146 15:49:59 -758.453006 0.047068 BFGS: 147 15:49:59 -758.454281 0.048868 BFGS: 148 15:49:59 -758.455288 0.043068 BFGS: 149 15:50:00 -758.456238 0.045778 BFGS: 150 15:50:00 -758.457267 0.047253 BFGS: 151 15:50:00 -758.458292 0.044406 BFGS: 152 15:50:01 -758.459142 0.042197 BFGS: 153 15:50:01 -758.459894 0.038273 BFGS: 154 15:50:01 -758.460737 0.040596 BFGS: 155 15:50:02 -758.461708 0.042934 BFGS: 156 15:50:02 -758.462649 0.042271 BFGS: 157 15:50:02 -758.463437 0.043834 BFGS: 158 15:50:02 -758.464164 0.034777 BFGS: 159 15:50:03 -758.464941 0.035515 BFGS: 160 15:50:03 -758.465784 0.041926 BFGS: 161 15:50:04 -758.466662 0.054022 BFGS: 162 15:50:04 -758.467662 0.057508 BFGS: 163 15:50:05 -758.468949 0.051285 BFGS: 164 15:50:05 -758.470609 0.049754 BFGS: 165 15:50:05 -758.472349 0.059092 BFGS: 166 15:50:06 -758.474076 0.065740 BFGS: 167 15:50:06 -758.475850 0.069546 BFGS: 168 15:50:06 -758.477707 0.074168 BFGS: 169 15:50:07 -758.479571 0.077864 BFGS: 170 15:50:07 -758.481536 0.080847 BFGS: 171 15:50:08 -758.483500 0.083464 BFGS: 172 15:50:08 -758.485501 0.086039 BFGS: 173 15:50:09 -758.487610 0.088171 BFGS: 174 15:50:09 -758.489819 0.096788 BFGS: 175 15:50:09 -758.492107 0.107405 BFGS: 176 15:50:10 -758.494502 0.117605 BFGS: 177 15:50:10 -758.497001 0.127385 BFGS: 178 15:50:10 -758.499657 0.135772 BFGS: 179 15:50:11 -758.502419 0.143462 BFGS: 180 15:50:11 -758.505459 0.146302 BFGS: 181 15:50:12 -758.508069 0.152152 BFGS: 182 15:50:12 -758.511745 0.134300 BFGS: 183 15:50:13 -758.513740 0.140784 BFGS: 184 15:50:13 -758.516944 0.129106 BFGS: 185 15:50:13 -758.520248 0.117655 BFGS: 186 15:50:14 -758.524298 0.106939 BFGS: 187 15:50:14 -758.528829 0.104308 BFGS: 188 15:50:14 -758.533576 0.101718 BFGS: 189 15:50:15 -758.538204 0.089346 BFGS: 190 15:50:15 -758.542421 0.069937 BFGS: 191 15:50:16 -758.545439 0.079552 BFGS: 192 15:50:16 -758.547396 0.076083 BFGS: 193 15:50:17 -758.549351 0.055909 BFGS: 194 15:50:17 -758.550318 0.042742 BFGS: 195 15:50:18 -758.551365 0.036747 BFGS: 196 15:50:18 -758.552584 0.035683 BFGS: 197 15:50:18 -758.553514 0.035471 BFGS: 198 15:50:19 -758.554632 0.045799 BFGS: 199 15:50:19 -758.555641 0.046650 BFGS: 200 15:50:19 -758.556597 0.038884 BFGS: 201 15:50:20 -758.557351 0.032247 BFGS: 202 15:50:20 -758.557957 0.030163 BFGS: 203 15:50:20 -758.558461 0.028235 BFGS: 204 15:50:21 -758.558979 0.028819 BFGS: 205 15:50:21 -758.559553 0.029993 BFGS: 206 15:50:21 -758.560155 0.033218 BFGS: 207 15:50:21 -758.560726 0.031282 BFGS: 208 15:50:22 -758.561255 0.033054 BFGS: 209 15:50:22 -758.561767 0.035073 BFGS: 210 15:50:23 -758.562305 0.033294 BFGS: 211 15:50:23 -758.562897 0.031065 BFGS: 212 15:50:24 -758.563541 0.031495 BFGS: 213 15:50:24 -758.564191 0.041250 BFGS: 214 15:50:25 -758.564777 0.041610 BFGS: 215 15:50:25 -758.565291 0.035611 BFGS: 216 15:50:26 -758.565746 0.037723 BFGS: 217 15:50:26 -758.566142 0.032690 BFGS: 218 15:50:27 -758.566457 0.031081 BFGS: 219 15:50:27 -758.566713 0.029812 BFGS: 220 15:50:27 -758.566958 0.028716 BFGS: 221 15:50:28 -758.567242 0.028052 BFGS: 222 15:50:28 -758.567610 0.027154 BFGS: 223 15:50:29 -758.568119 0.026503 BFGS: 224 15:50:29 -758.568825 0.031512 BFGS: 225 15:50:30 -758.569710 0.047681 BFGS: 226 15:50:31 -758.570602 0.050059 BFGS: 227 15:50:31 -758.571326 0.036340 BFGS: 228 15:50:32 -758.571855 0.026508 BFGS: 229 15:50:33 -758.572267 0.024639 BFGS: 230 15:50:33 -758.572593 0.016318 BFGS: 231 15:50:34 -758.572841 0.019470 BFGS: 232 15:50:35 -758.573047 0.017241 BFGS: 233 15:50:35 -758.573243 0.016359 BFGS: 234 15:50:36 -758.573432 0.016778 BFGS: 235 15:50:37 -758.573602 0.018002 BFGS: 236 15:50:37 -758.573749 0.017136 BFGS: 237 15:50:38 -758.573883 0.018916 BFGS: 238 15:50:38 -758.574014 0.017699 BFGS: 239 15:50:39 -758.574122 0.013595 BFGS: 240 15:50:39 -758.574191 0.009171 BFGS: 241 15:50:40 -758.574226 0.005070 BFGS: 242 15:50:41 -758.574244 0.002945 BFGS: 243 15:50:42 -758.574252 0.002736 BFGS: 244 15:50:42 -758.574256 0.002617 BFGS: 245 15:50:43 -758.574258 0.001779 BFGS: 246 15:50:44 -758.574259 0.001026 BFGS: 247 15:50:44 -758.574260 0.000926 BFGS: 248 15:50:45 -758.574260 0.000916 BFGS: 249 15:50:45 -758.574260 0.000800 BFGS: 250 15:50:46 -758.574260 0.000578 BFGS: 251 15:50:47 -758.574261 0.000595 BFGS: 252 15:50:47 -758.574261 0.000585 BFGS: 253 15:50:48 -758.574261 0.000752 BFGS: 254 15:50:49 -758.574261 0.000700 BFGS: 255 15:50:49 -758.574262 0.000503 BFGS: 256 15:50:50 -758.574262 0.000423 BFGS: 257 15:50:50 -758.574262 0.000431 BFGS: 258 15:50:51 -758.574262 0.000315 BFGS: 259 15:50:52 -758.574262 0.000254 BFGS: 260 15:50:52 -758.574262 0.000231 BFGS: 261 15:50:53 -758.574262 0.000200 BFGS: 262 15:50:53 -758.574262 0.000125 BFGS: 263 15:50:54 -758.574262 0.000069 BFGS: 264 15:50:54 -758.574262 0.000070 BFGS: 265 15:50:55 -758.574262 0.000071 BFGS: 266 15:50:56 -758.574262 0.000064 BFGS: 267 15:50:56 -758.574262 0.000063 BFGS: 268 15:50:57 -758.574262 0.000076 BFGS: 269 15:50:58 -758.574262 0.000087 BFGS: 270 15:50:58 -758.574262 0.000090 BFGS: 271 15:50:59 -758.574262 0.000067 BFGS: 272 15:51:00 -758.574262 0.000046 BFGS: 273 15:51:01 -758.574262 0.000025 BFGS: 274 15:51:02 -758.574262 0.000014 BFGS: 275 15:51:02 -758.574262 0.000010 BFGS: 276 15:51:03 -758.574262 0.000006 BFGS: 277 15:51:04 -758.574262 0.000004 BFGS: 278 15:51:05 -758.574262 0.000004 BFGS: 279 15:51:06 -758.574262 0.000003 BFGS: 280 15:51:06 -758.574262 0.000002 BFGS: 281 15:51:07 -758.574262 0.000001 BFGS: 282 15:51:08 -758.574262 0.000001 BFGS: 283 15:51:08 -758.574262 0.000000 BFGS: 284 15:51:09 -758.574262 0.000000 BFGS: 285 15:51:10 -758.574262 0.000000 BFGS: 286 15:51:11 -758.574262 0.000000 BFGS: 287 15:51:12 -758.574262 0.000000 BFGS: 288 15:51:12 -758.574262 0.000000 BFGS: 289 15:51:13 -758.574262 0.000000 BFGS: 290 15:51:14 -758.574262 0.000000 BFGS: 291 15:51:14 -758.574262 0.000000 Minimization converged after 291 steps. Maximum force component: 1.0367989271528177e-08 eV/Angstrom Maximum stress component: 1.03874126162406e-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', '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 = [[4.97333565e-35 7.45733391e-01 0.00000000e+00] [1.24333391e-34 2.54266609e-01 0.00000000e+00] [3.41268900e-01 3.55741436e-33 2.08556925e-01] [6.58731100e-01 6.36589937e-33 7.91443075e-01] [5.74102183e-01 1.31062634e-33 3.95333700e-01] [4.25897817e-01 3.55741436e-33 6.04666300e-01] [9.77029221e-01 6.55313171e-34 1.07655985e-01] [2.29707792e-02 1.31062634e-32 8.92344015e-01] [6.89870071e-01 1.40424251e-33 1.00971288e-01] [3.10129929e-01 5.99143470e-33 8.99028712e-01] [3.37736853e-01 5.00000000e-01 4.30543683e-01] [6.62263147e-01 5.00000000e-01 5.69456317e-01] [7.82512322e-01 5.00000000e-01 2.67315641e-01] [2.17487678e-01 5.00000000e-01 7.32684359e-01] [7.66041458e-01 5.00000000e-01 9.38572611e-01] [2.33958542e-01 5.00000000e-01 6.14273894e-02] [5.24960481e-01 3.07381790e-01 3.88121800e-01] [4.75039519e-01 3.07381790e-01 6.11878200e-01] [4.75039519e-01 6.92618210e-01 6.11878200e-01] [5.24960481e-01 6.92618210e-01 3.88121800e-01] [7.43046034e-01 8.06049613e-01 3.06248175e-01] [2.56953966e-01 8.06049613e-01 6.93751825e-01] [2.56953966e-01 1.93950387e-01 6.93751825e-01] [7.43046034e-01 1.93950387e-01 3.06248175e-01] [1.60129376e-01 8.02968594e-01 9.17633077e-02] [8.39870624e-01 8.02968594e-01 9.08236692e-01] [8.39870624e-01 1.97031406e-01 9.08236692e-01] [1.60129376e-01 1.97031406e-01 9.17633077e-02] [3.34380279e-01 7.69996965e-01 3.34584172e-01] [6.65619721e-01 7.69996965e-01 6.65415828e-01] [6.65619721e-01 2.30003035e-01 6.65415828e-01] [3.34380279e-01 2.30003035e-01 3.34584172e-01] [3.26774972e-01 6.91668282e-01 1.64305824e-01] [6.73225028e-01 6.91668282e-01 8.35694176e-01] [6.73225028e-01 3.08331718e-01 8.35694176e-01] [3.26774972e-01 3.08331718e-01 1.64305824e-01] [5.22236730e-01 1.93176319e-01 1.93995613e-01] [4.77763270e-01 1.93176319e-01 8.06004387e-01] [4.77763270e-01 8.06823681e-01 8.06004387e-01] [5.22236730e-01 8.06823681e-01 1.93995613e-01] [7.41791181e-01 2.98026047e-01 1.42859766e-01] [2.58208819e-01 2.98026047e-01 8.57140234e-01] [2.58208819e-01 7.01973953e-01 8.57140234e-01] [7.41791181e-01 7.01973953e-01 1.42859766e-01] [9.44328734e-01 2.87296139e-01 1.83496832e-01] [5.56712656e-02 2.87296139e-01 8.16503168e-01] [5.56712656e-02 7.12703861e-01 8.16503168e-01] [9.44328734e-01 7.12703861e-01 1.83496832e-01] [6.29922929e-01 2.54167353e-01 1.62868789e-02] [3.70077071e-01 2.54167353e-01 9.83713121e-01] [3.70077071e-01 7.45832647e-01 9.83713121e-01] [6.29922929e-01 7.45832647e-01 1.62868789e-02] [3.34459205e-01 2.14565666e-01 5.11902949e-01] [6.65540795e-01 2.14565666e-01 4.88097051e-01] [6.65540795e-01 7.85434334e-01 4.88097051e-01] [3.34459205e-01 7.85434334e-01 5.11902949e-01] [6.45052648e-01 1.85926918e-01 1.13275346e-01] [3.54947352e-01 1.85926918e-01 8.86724654e-01] [3.54947352e-01 8.14073082e-01 8.86724654e-01] [6.45052648e-01 8.14073082e-01 1.13275346e-01] [3.78477102e-01 8.16569225e-01 2.26077284e-01] [6.21522898e-01 8.16569225e-01 7.73922716e-01] [6.21522898e-01 1.83430775e-01 7.73922716e-01] [3.78477102e-01 1.83430775e-01 2.26077284e-01] [3.80440821e-01 3.13885491e-01 4.16008481e-01] [6.19559179e-01 3.13885491e-01 5.83991519e-01] [6.19559179e-01 6.86114509e-01 5.83991519e-01] [3.80440821e-01 6.86114509e-01 4.16008481e-01] [6.28127360e-01 8.20017550e-01 3.93518021e-01] [3.71872640e-01 8.20017550e-01 6.06481979e-01] [3.71872640e-01 1.79982450e-01 6.06481979e-01] [6.28127360e-01 1.79982450e-01 3.93518021e-01] [8.04640251e-01 3.20006099e-01 2.26159715e-01] [1.95359749e-01 3.20006099e-01 7.73840285e-01] [1.95359749e-01 6.79993901e-01 7.73840285e-01] [8.04640251e-01 6.79993901e-01 2.26159715e-01] [2.13540178e-02 8.13634009e-01 9.59001416e-02] [9.78645982e-01 8.13634009e-01 9.04099858e-01] [9.78645982e-01 1.86365991e-01 9.04099858e-01] [2.13540178e-02 1.86365991e-01 9.59001416e-02] [7.26871384e-01 6.83420313e-01 9.24111438e-01] [2.73128616e-01 6.83420313e-01 7.58885616e-02] [2.73128616e-01 3.16579687e-01 7.58885616e-02] [7.26871384e-01 3.16579687e-01 9.24111438e-01]] cellpar = Cell([[11.617534469077198, 3.0847552232815267e-18, 0.0431926289015455], [2.1467734996200104e-18, 8.229048468974167, 1.021916216839626e-17], [3.916517271475525, 1.8815090626732517e-17, 14.365366657575695]]) forces = [[ 8.36742646e-28 3.20741605e-09 3.98309779e-27] [-8.36742646e-28 -3.20741605e-09 -3.98309779e-27] [-5.92341358e-10 6.13118660e-27 5.07349485e-09] [ 5.92341358e-10 -6.13118660e-27 -5.07349485e-09] [-3.55182541e-09 -6.97967191e-27 -4.88684234e-09] [ 3.55182541e-09 6.97967191e-27 4.88684234e-09] [-1.03679893e-08 -4.16695683e-27 -1.18013303e-09] [ 1.03679893e-08 4.16695683e-27 1.18013303e-09] [ 6.68443904e-10 9.48555823e-27 7.51737300e-09] [-6.68443904e-10 -9.48555823e-27 -7.51737300e-09] [ 7.78605749e-09 4.40947216e-27 1.91982483e-09] [-7.78605749e-09 -4.40947216e-27 -1.91982483e-09] [ 3.99717321e-10 -2.63320779e-27 -2.21012786e-09] [-3.99717321e-10 2.63320779e-27 2.21012786e-09] [ 1.66741724e-09 3.66821112e-27 2.61028781e-09] [-1.66741724e-09 -3.66821112e-27 -2.61028781e-09] [-4.09130012e-09 -6.78646713e-09 -1.57245753e-09] [ 4.09130012e-09 -6.78646713e-09 1.57245753e-09] [ 4.09130012e-09 6.78646713e-09 1.57245753e-09] [-4.09130012e-09 6.78646713e-09 -1.57245753e-09] [ 6.85372047e-10 1.36000525e-09 5.88707828e-09] [-6.85372047e-10 1.36000525e-09 -5.88707828e-09] [-6.85372047e-10 -1.36000525e-09 -5.88707828e-09] [ 6.85372047e-10 -1.36000525e-09 5.88707828e-09] [ 6.35083623e-10 -8.29231681e-09 1.14808487e-09] [-6.35083623e-10 -8.29231681e-09 -1.14808487e-09] [-6.35083623e-10 8.29231681e-09 -1.14808487e-09] [ 6.35083623e-10 8.29231681e-09 1.14808487e-09] [ 4.10655793e-09 2.19984481e-10 -3.07341574e-09] [-4.10655793e-09 2.19984481e-10 3.07341574e-09] [-4.10655793e-09 -2.19984481e-10 3.07341574e-09] [ 4.10655793e-09 -2.19984481e-10 -3.07341574e-09] [-2.15455281e-09 -2.63611914e-09 9.46772773e-09] [ 2.15455281e-09 -2.63611914e-09 -9.46772773e-09] [ 2.15455281e-09 2.63611914e-09 -9.46772773e-09] [-2.15455281e-09 2.63611914e-09 9.46772773e-09] [ 3.09255461e-09 -1.52234597e-09 4.40128981e-10] [-3.09255461e-09 -1.52234597e-09 -4.40128981e-10] [-3.09255461e-09 1.52234597e-09 -4.40128981e-10] [ 3.09255461e-09 1.52234597e-09 4.40128981e-10] [ 1.02087683e-09 -1.23765799e-09 -2.12268487e-09] [-1.02087683e-09 -1.23765799e-09 2.12268487e-09] [-1.02087683e-09 1.23765799e-09 2.12268487e-09] [ 1.02087683e-09 1.23765799e-09 -2.12268487e-09] [-4.37486427e-09 -6.32010777e-10 -4.55074994e-09] [ 4.37486427e-09 -6.32010777e-10 4.55074994e-09] [ 4.37486427e-09 6.32010777e-10 4.55074994e-09] [-4.37486427e-09 6.32010777e-10 -4.55074994e-09] [-1.40227828e-09 6.14768256e-09 5.71800635e-09] [ 1.40227828e-09 6.14768256e-09 -5.71800635e-09] [ 1.40227828e-09 -6.14768256e-09 -5.71800635e-09] [-1.40227828e-09 -6.14768256e-09 5.71800635e-09] [-2.96667009e-09 4.45589183e-09 3.80068520e-10] [ 2.96667009e-09 4.45589183e-09 -3.80068520e-10] [ 2.96667009e-09 -4.45589183e-09 -3.80068520e-10] [-2.96667009e-09 -4.45589183e-09 3.80068520e-10] [ 2.44213602e-09 -1.02445250e-09 3.69784918e-09] [-2.44213602e-09 -1.02445250e-09 -3.69784918e-09] [-2.44213602e-09 1.02445250e-09 -3.69784918e-09] [ 2.44213602e-09 1.02445250e-09 3.69784918e-09] [ 3.17900476e-09 -3.29220200e-09 -3.49273286e-09] [-3.17900476e-09 -3.29220200e-09 3.49273286e-09] [-3.17900476e-09 3.29220200e-09 3.49273286e-09] [ 3.17900476e-09 3.29220200e-09 -3.49273286e-09] [-5.08585925e-10 -1.27675967e-10 -7.73724444e-10] [ 5.08585925e-10 -1.27675967e-10 7.73724444e-10] [ 5.08585925e-10 1.27675967e-10 7.73724444e-10] [-5.08585925e-10 1.27675967e-10 -7.73724444e-10] [-4.41570382e-09 2.51806330e-09 3.39200440e-09] [ 4.41570382e-09 2.51806330e-09 -3.39200440e-09] [ 4.41570382e-09 -2.51806330e-09 -3.39200440e-09] [-4.41570382e-09 -2.51806330e-09 3.39200440e-09] [-3.41404026e-09 -3.48884410e-09 2.86432098e-10] [ 3.41404026e-09 -3.48884410e-09 -2.86432098e-10] [ 3.41404026e-09 3.48884410e-09 -2.86432098e-10] [-3.41404026e-09 3.48884410e-09 2.86432098e-10] [-4.34781852e-10 3.58567602e-09 -2.46252633e-09] [ 4.34781852e-10 3.58567602e-09 2.46252633e-09] [ 4.34781852e-10 -3.58567602e-09 2.46252633e-09] [-4.34781852e-10 -3.58567602e-09 -2.46252633e-09] [-4.50334429e-09 -6.17779986e-09 2.75306335e-10] [ 4.50334429e-09 -6.17779986e-09 -2.75306335e-10] [ 4.50334429e-09 6.17779986e-09 -2.75306335e-10] [-4.50334429e-09 6.17779986e-09 2.75306335e-10]] stress = [ 6.46801497e-11 1.03874126e-10 3.34571497e-11 -1.95890129e-30 -5.95959048e-12 -3.67889152e-30] energy per atom = -9.030645977934935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0