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 16:00:47 -753.941634 1.756386 BFGS: 1 16:00:48 -754.398756 0.880448 BFGS: 2 16:00:48 -754.630864 0.561062 BFGS: 3 16:00:50 -754.736357 0.476661 BFGS: 4 16:00:51 -754.815691 0.458757 BFGS: 5 16:00:51 -754.885475 0.454486 BFGS: 6 16:00:52 -754.984570 0.458791 BFGS: 7 16:00:53 -755.071427 0.502183 BFGS: 8 16:00:54 -755.151575 0.549538 BFGS: 9 16:00:55 -755.224536 0.593473 BFGS: 10 16:00:56 -755.291329 0.631149 BFGS: 11 16:00:57 -755.353949 0.661950 BFGS: 12 16:00:57 -755.414040 0.686513 BFGS: 13 16:00:58 -755.472642 0.705547 BFGS: 14 16:00:59 -755.530286 0.719792 BFGS: 15 16:01:00 -755.587223 0.730150 BFGS: 16 16:01:00 -755.643524 0.737150 BFGS: 17 16:01:01 -755.699270 0.741368 BFGS: 18 16:01:02 -755.754460 0.743002 BFGS: 19 16:01:02 -755.809098 0.742408 BFGS: 20 16:01:03 -755.863207 0.739952 BFGS: 21 16:01:04 -755.916783 0.735694 BFGS: 22 16:01:04 -755.969815 0.729805 BFGS: 23 16:01:05 -756.022375 0.722830 BFGS: 24 16:01:06 -756.074425 0.715022 BFGS: 25 16:01:06 -756.125960 0.706591 BFGS: 26 16:01:07 -756.176994 0.697386 BFGS: 27 16:01:08 -756.227522 0.687365 BFGS: 28 16:01:08 -756.277557 0.676568 BFGS: 29 16:01:08 -756.327084 0.665396 BFGS: 30 16:01:09 -756.376092 0.654136 BFGS: 31 16:01:09 -756.424556 0.642894 BFGS: 32 16:01:10 -756.472474 0.631554 BFGS: 33 16:01:10 -756.519870 0.620139 BFGS: 34 16:01:10 -756.566758 0.608546 BFGS: 35 16:01:11 -756.613143 0.596822 BFGS: 36 16:01:12 -756.659044 0.585012 BFGS: 37 16:01:12 -756.704445 0.573125 BFGS: 38 16:01:14 -756.749353 0.561166 BFGS: 39 16:01:15 -756.793750 0.548994 BFGS: 40 16:01:15 -756.837669 0.536535 BFGS: 41 16:01:16 -756.881099 0.523949 BFGS: 42 16:01:17 -756.924020 0.511266 BFGS: 43 16:01:18 -756.966414 0.498611 BFGS: 44 16:01:18 -757.008285 0.486087 BFGS: 45 16:01:18 -757.049600 0.473485 BFGS: 46 16:01:18 -757.090357 0.460774 BFGS: 47 16:01:18 -757.130555 0.448061 BFGS: 48 16:01:18 -757.170206 0.435251 BFGS: 49 16:01:19 -757.209325 0.422435 BFGS: 50 16:01:19 -757.247874 0.409622 BFGS: 51 16:01:19 -757.285847 0.396791 BFGS: 52 16:01:19 -757.323248 0.384059 BFGS: 53 16:01:20 -757.360056 0.371378 BFGS: 54 16:01:21 -757.396266 0.358579 BFGS: 55 16:01:22 -757.431893 0.345793 BFGS: 56 16:01:23 -757.466906 0.333023 BFGS: 57 16:01:24 -757.501309 0.320342 BFGS: 58 16:01:25 -757.535081 0.307776 BFGS: 59 16:01:26 -757.568230 0.299528 BFGS: 60 16:01:27 -757.600717 0.292301 BFGS: 61 16:01:28 -757.632551 0.284964 BFGS: 62 16:01:29 -757.663701 0.277555 BFGS: 63 16:01:30 -757.694167 0.270049 BFGS: 64 16:01:30 -757.723951 0.262525 BFGS: 65 16:01:31 -757.753045 0.254857 BFGS: 66 16:01:32 -757.781425 0.247013 BFGS: 67 16:01:33 -757.809077 0.238993 BFGS: 68 16:01:33 -757.835993 0.230780 BFGS: 69 16:01:34 -757.862153 0.222417 BFGS: 70 16:01:34 -757.887557 0.214085 BFGS: 71 16:01:34 -757.912190 0.205485 BFGS: 72 16:01:35 -757.936016 0.196653 BFGS: 73 16:01:35 -757.959024 0.187620 BFGS: 74 16:01:35 -757.981178 0.178426 BFGS: 75 16:01:36 -758.002493 0.169061 BFGS: 76 16:01:36 -758.022934 0.159559 BFGS: 77 16:01:36 -758.042495 0.153893 BFGS: 78 16:01:37 -758.061166 0.154240 BFGS: 79 16:01:37 -758.078940 0.154218 BFGS: 80 16:01:37 -758.095789 0.153721 BFGS: 81 16:01:38 -758.111684 0.152673 BFGS: 82 16:01:38 -758.126613 0.151048 BFGS: 83 16:01:38 -758.140536 0.148728 BFGS: 84 16:01:39 -758.153431 0.145604 BFGS: 85 16:01:39 -758.165306 0.141636 BFGS: 86 16:01:39 -758.176129 0.136605 BFGS: 87 16:01:40 -758.185896 0.130353 BFGS: 88 16:01:40 -758.194630 0.144344 BFGS: 89 16:01:40 -758.202405 0.159555 BFGS: 90 16:01:40 -758.209387 0.175027 BFGS: 91 16:01:41 -758.216088 0.190860 BFGS: 92 16:01:41 -758.223334 0.203843 BFGS: 93 16:01:41 -758.232430 0.205677 BFGS: 94 16:01:42 -758.244649 0.194656 BFGS: 95 16:01:42 -758.253762 0.179544 BFGS: 96 16:01:42 -758.261277 0.163172 BFGS: 97 16:01:43 -758.267702 0.145844 BFGS: 98 16:01:44 -758.273399 0.133557 BFGS: 99 16:01:45 -758.278798 0.136917 BFGS: 100 16:01:46 -758.284917 0.139230 BFGS: 101 16:01:47 -758.293223 0.139677 BFGS: 102 16:01:48 -758.305880 0.136482 BFGS: 103 16:01:48 -758.316168 0.131100 BFGS: 104 16:01:49 -758.325233 0.124755 BFGS: 105 16:01:49 -758.333566 0.117706 BFGS: 106 16:01:50 -758.341236 0.114264 BFGS: 107 16:01:50 -758.348218 0.112708 BFGS: 108 16:01:50 -758.354480 0.109412 BFGS: 109 16:01:51 -758.360035 0.104458 BFGS: 110 16:01:51 -758.364913 0.097797 BFGS: 111 16:01:52 -758.369202 0.099247 BFGS: 112 16:01:52 -758.373002 0.106020 BFGS: 113 16:01:53 -758.376498 0.111794 BFGS: 114 16:01:54 -758.379977 0.115998 BFGS: 115 16:01:55 -758.383857 0.117537 BFGS: 116 16:01:56 -758.389018 0.113058 BFGS: 117 16:01:57 -758.393643 0.101904 BFGS: 118 16:01:58 -758.398002 0.087039 BFGS: 119 16:01:59 -758.401675 0.070651 BFGS: 120 16:02:00 -758.404406 0.055182 BFGS: 121 16:02:01 -758.406162 0.049264 BFGS: 122 16:02:01 -758.408871 0.057484 BFGS: 123 16:02:02 -758.410945 0.059711 BFGS: 124 16:02:02 -758.412580 0.055845 BFGS: 125 16:02:03 -758.414223 0.054065 BFGS: 126 16:02:04 -758.416248 0.054163 BFGS: 127 16:02:04 -758.418801 0.049577 BFGS: 128 16:02:06 -758.421138 0.059241 BFGS: 129 16:02:07 -758.422929 0.064613 BFGS: 130 16:02:08 -758.424559 0.057873 BFGS: 131 16:02:08 -758.426804 0.044900 BFGS: 132 16:02:10 -758.429705 0.051642 BFGS: 133 16:02:11 -758.432051 0.052585 BFGS: 134 16:02:12 -758.434178 0.051533 BFGS: 135 16:02:13 -758.436323 0.046983 BFGS: 136 16:02:14 -758.438643 0.049062 BFGS: 137 16:02:14 -758.440640 0.048093 BFGS: 138 16:02:15 -758.442431 0.040636 BFGS: 139 16:02:16 -758.443850 0.035350 BFGS: 140 16:02:17 -758.444936 0.039268 BFGS: 141 16:02:18 -758.446169 0.043862 BFGS: 142 16:02:19 -758.447592 0.044755 BFGS: 143 16:02:20 -758.449009 0.048891 BFGS: 144 16:02:20 -758.450263 0.046031 BFGS: 145 16:02:20 -758.451644 0.042676 BFGS: 146 16:02:21 -758.453006 0.047068 BFGS: 147 16:02:21 -758.454281 0.048868 BFGS: 148 16:02:22 -758.455288 0.043068 BFGS: 149 16:02:23 -758.456238 0.045778 BFGS: 150 16:02:25 -758.457267 0.047253 BFGS: 151 16:02:27 -758.458292 0.044406 BFGS: 152 16:02:27 -758.459142 0.042197 BFGS: 153 16:02:28 -758.459894 0.038273 BFGS: 154 16:02:30 -758.460737 0.040596 BFGS: 155 16:02:32 -758.461708 0.042934 BFGS: 156 16:02:33 -758.462649 0.042271 BFGS: 157 16:02:34 -758.463437 0.043834 BFGS: 158 16:02:34 -758.464164 0.034777 BFGS: 159 16:02:35 -758.464941 0.035515 BFGS: 160 16:02:36 -758.465784 0.041926 BFGS: 161 16:02:36 -758.466662 0.054022 BFGS: 162 16:02:37 -758.467662 0.057508 BFGS: 163 16:02:38 -758.468949 0.051285 BFGS: 164 16:02:39 -758.470609 0.049754 BFGS: 165 16:02:40 -758.472349 0.059092 BFGS: 166 16:02:40 -758.474076 0.065740 BFGS: 167 16:02:41 -758.475850 0.069546 BFGS: 168 16:02:42 -758.477707 0.074168 BFGS: 169 16:02:43 -758.479571 0.077864 BFGS: 170 16:02:44 -758.481536 0.080847 BFGS: 171 16:02:46 -758.483500 0.083464 BFGS: 172 16:02:47 -758.485501 0.086039 BFGS: 173 16:02:48 -758.487610 0.088171 BFGS: 174 16:02:49 -758.489819 0.096788 BFGS: 175 16:02:50 -758.492107 0.107405 BFGS: 176 16:02:51 -758.494502 0.117605 BFGS: 177 16:02:51 -758.497001 0.127385 BFGS: 178 16:02:52 -758.499657 0.135772 BFGS: 179 16:02:53 -758.502419 0.143462 BFGS: 180 16:02:54 -758.505459 0.146302 BFGS: 181 16:02:55 -758.508069 0.152152 BFGS: 182 16:02:55 -758.511745 0.134300 BFGS: 183 16:02:56 -758.513740 0.140784 BFGS: 184 16:02:56 -758.516944 0.129106 BFGS: 185 16:02:57 -758.520248 0.117655 BFGS: 186 16:02:58 -758.524298 0.106939 BFGS: 187 16:02:59 -758.528829 0.104308 BFGS: 188 16:02:59 -758.533576 0.101718 BFGS: 189 16:03:00 -758.538204 0.089346 BFGS: 190 16:03:00 -758.542421 0.069937 BFGS: 191 16:03:01 -758.545439 0.079552 BFGS: 192 16:03:02 -758.547396 0.076083 BFGS: 193 16:03:03 -758.549351 0.055909 BFGS: 194 16:03:03 -758.550318 0.042742 BFGS: 195 16:03:04 -758.551365 0.036747 BFGS: 196 16:03:04 -758.552584 0.035683 BFGS: 197 16:03:05 -758.553514 0.035471 BFGS: 198 16:03:06 -758.554632 0.045799 BFGS: 199 16:03:06 -758.555641 0.046650 BFGS: 200 16:03:07 -758.556597 0.038884 BFGS: 201 16:03:07 -758.557351 0.032247 BFGS: 202 16:03:08 -758.557957 0.030163 BFGS: 203 16:03:08 -758.558461 0.028235 BFGS: 204 16:03:09 -758.558979 0.028819 BFGS: 205 16:03:09 -758.559553 0.029993 BFGS: 206 16:03:10 -758.560155 0.033218 BFGS: 207 16:03:11 -758.560726 0.031282 BFGS: 208 16:03:11 -758.561255 0.033054 BFGS: 209 16:03:12 -758.561767 0.035073 BFGS: 210 16:03:13 -758.562305 0.033294 BFGS: 211 16:03:14 -758.562897 0.031065 BFGS: 212 16:03:14 -758.563541 0.031495 BFGS: 213 16:03:15 -758.564191 0.041250 BFGS: 214 16:03:15 -758.564777 0.041610 BFGS: 215 16:03:15 -758.565291 0.035611 BFGS: 216 16:03:15 -758.565746 0.037723 BFGS: 217 16:03:16 -758.566142 0.032690 BFGS: 218 16:03:16 -758.566457 0.031081 BFGS: 219 16:03:16 -758.566713 0.029812 BFGS: 220 16:03:16 -758.566958 0.028716 BFGS: 221 16:03:16 -758.567242 0.028052 BFGS: 222 16:03:16 -758.567610 0.027154 BFGS: 223 16:03:16 -758.568119 0.026503 BFGS: 224 16:03:17 -758.568825 0.031512 BFGS: 225 16:03:17 -758.569710 0.047681 BFGS: 226 16:03:17 -758.570602 0.050059 BFGS: 227 16:03:17 -758.571326 0.036340 BFGS: 228 16:03:17 -758.571855 0.026508 BFGS: 229 16:03:17 -758.572267 0.024639 BFGS: 230 16:03:17 -758.572593 0.016318 BFGS: 231 16:03:18 -758.572841 0.019470 BFGS: 232 16:03:18 -758.573047 0.017241 BFGS: 233 16:03:18 -758.573243 0.016359 BFGS: 234 16:03:18 -758.573432 0.016778 BFGS: 235 16:03:18 -758.573602 0.018002 BFGS: 236 16:03:19 -758.573749 0.017136 BFGS: 237 16:03:19 -758.573883 0.018916 BFGS: 238 16:03:19 -758.574014 0.017699 BFGS: 239 16:03:19 -758.574122 0.013595 BFGS: 240 16:03:20 -758.574191 0.009171 BFGS: 241 16:03:20 -758.574226 0.005070 BFGS: 242 16:03:20 -758.574244 0.002945 BFGS: 243 16:03:20 -758.574252 0.002736 BFGS: 244 16:03:20 -758.574256 0.002617 BFGS: 245 16:03:20 -758.574258 0.001779 BFGS: 246 16:03:20 -758.574259 0.001026 BFGS: 247 16:03:21 -758.574260 0.000926 BFGS: 248 16:03:21 -758.574260 0.000916 BFGS: 249 16:03:21 -758.574260 0.000800 BFGS: 250 16:03:21 -758.574260 0.000578 BFGS: 251 16:03:21 -758.574261 0.000595 BFGS: 252 16:03:21 -758.574261 0.000585 BFGS: 253 16:03:22 -758.574261 0.000752 BFGS: 254 16:03:22 -758.574261 0.000700 BFGS: 255 16:03:23 -758.574262 0.000503 BFGS: 256 16:03:24 -758.574262 0.000423 BFGS: 257 16:03:24 -758.574262 0.000431 BFGS: 258 16:03:24 -758.574262 0.000315 BFGS: 259 16:03:24 -758.574262 0.000254 BFGS: 260 16:03:24 -758.574262 0.000231 BFGS: 261 16:03:25 -758.574262 0.000200 BFGS: 262 16:03:25 -758.574262 0.000125 BFGS: 263 16:03:25 -758.574262 0.000069 BFGS: 264 16:03:25 -758.574262 0.000070 BFGS: 265 16:03:25 -758.574262 0.000071 BFGS: 266 16:03:26 -758.574262 0.000064 BFGS: 267 16:03:26 -758.574262 0.000063 BFGS: 268 16:03:26 -758.574262 0.000076 BFGS: 269 16:03:26 -758.574262 0.000087 BFGS: 270 16:03:26 -758.574262 0.000090 BFGS: 271 16:03:27 -758.574262 0.000067 BFGS: 272 16:03:27 -758.574262 0.000046 BFGS: 273 16:03:27 -758.574262 0.000025 BFGS: 274 16:03:27 -758.574262 0.000014 BFGS: 275 16:03:28 -758.574262 0.000010 BFGS: 276 16:03:28 -758.574262 0.000006 BFGS: 277 16:03:28 -758.574262 0.000004 BFGS: 278 16:03:28 -758.574262 0.000004 BFGS: 279 16:03:28 -758.574262 0.000003 BFGS: 280 16:03:28 -758.574262 0.000002 BFGS: 281 16:03:28 -758.574262 0.000001 BFGS: 282 16:03:29 -758.574262 0.000001 BFGS: 283 16:03:29 -758.574262 0.000000 BFGS: 284 16:03:29 -758.574262 0.000000 BFGS: 285 16:03:29 -758.574262 0.000000 BFGS: 286 16:03:29 -758.574262 0.000000 BFGS: 287 16:03:29 -758.574262 0.000000 BFGS: 288 16:03:29 -758.574262 0.000000 BFGS: 289 16:03:30 -758.574262 0.000000 BFGS: 290 16:03:30 -758.574262 0.000000 BFGS: 291 16:03:31 -758.574262 0.000000 Minimization converged after 291 steps. Maximum force component: 1.0368141738044534e-08 eV/Angstrom Maximum stress component: 1.0387332397574782e-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 = [[0.00000000e+00 7.45733391e-01 5.90495896e-34] [0.00000000e+00 2.54266609e-01 1.14073071e-34] [3.41268900e-01 4.21272753e-34 2.08556925e-01] [6.58731100e-01 1.49785868e-33 7.91443075e-01] [5.74102183e-01 3.27656585e-34 3.95333700e-01] [4.25897817e-01 1.40424251e-33 6.04666300e-01] [9.77029221e-01 1.14679805e-33 1.07655985e-01] [2.29707792e-02 4.68080836e-34 8.92344015e-01] [6.89870071e-01 2.12976780e-33 1.00971288e-01] [3.10129929e-01 1.96593951e-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([[11.617534469077192, -3.234464542031547e-18, 0.043192628902095284], [-2.2752459686404543e-18, 8.229048468974167, -3.3398560542798473e-18], [3.9165172714748397, -6.983842121016337e-18, 14.365366657575876]]) forces = [[-8.86770747e-28 3.20724861e-09 -1.30169955e-27] [ 8.86770747e-28 -3.20724861e-09 1.30169955e-27] [-5.92338362e-10 -1.91951780e-27 5.07349246e-09] [ 5.92338362e-10 1.91951780e-27 -5.07349246e-09] [-3.55178867e-09 2.99031570e-27 -4.88684420e-09] [ 3.55178867e-09 -2.99031570e-27 4.88684420e-09] [-1.03681417e-08 3.35540433e-27 -1.18006474e-09] [ 1.03681417e-08 -3.35540433e-27 1.18006474e-09] [ 6.68428383e-10 -3.27222594e-27 7.51735686e-09] [-6.68428383e-10 3.27222594e-27 -7.51735686e-09] [ 7.78603691e-09 -2.94424625e-27 1.91980656e-09] [-7.78603691e-09 2.94424625e-27 -1.91980656e-09] [ 3.99729531e-10 7.96962897e-28 -2.21015342e-09] [-3.99729531e-10 -7.96962897e-28 2.21015342e-09] [ 1.66752882e-09 -1.53370324e-27 2.61034527e-09] [-1.66752882e-09 1.53370324e-27 -2.61034527e-09] [-4.09137805e-09 -6.78641783e-09 -1.57246463e-09] [ 4.09137805e-09 -6.78641783e-09 1.57246463e-09] [ 4.09137805e-09 6.78641783e-09 1.57246463e-09] [-4.09137805e-09 6.78641783e-09 -1.57246463e-09] [ 6.85329305e-10 1.36005026e-09 5.88717154e-09] [-6.85329305e-10 1.36005026e-09 -5.88717154e-09] [-6.85329305e-10 -1.36005026e-09 -5.88717154e-09] [ 6.85329305e-10 -1.36005026e-09 5.88717154e-09] [ 6.34891610e-10 -8.29221780e-09 1.14808431e-09] [-6.34891610e-10 -8.29221780e-09 -1.14808431e-09] [-6.34891610e-10 8.29221780e-09 -1.14808431e-09] [ 6.34891610e-10 8.29221780e-09 1.14808431e-09] [ 4.10655044e-09 2.19970044e-10 -3.07339354e-09] [-4.10655044e-09 2.19970044e-10 3.07339354e-09] [-4.10655044e-09 -2.19970044e-10 3.07339354e-09] [ 4.10655044e-09 -2.19970044e-10 -3.07339354e-09] [-2.15454055e-09 -2.63611057e-09 9.46774978e-09] [ 2.15454055e-09 -2.63611057e-09 -9.46774978e-09] [ 2.15454055e-09 2.63611057e-09 -9.46774978e-09] [-2.15454055e-09 2.63611057e-09 9.46774978e-09] [ 3.09267490e-09 -1.52233828e-09 4.39994899e-10] [-3.09267490e-09 -1.52233828e-09 -4.39994899e-10] [-3.09267490e-09 1.52233828e-09 -4.39994899e-10] [ 3.09267490e-09 1.52233828e-09 4.39994899e-10] [ 1.02098198e-09 -1.23766082e-09 -2.12265032e-09] [-1.02098198e-09 -1.23766082e-09 2.12265032e-09] [-1.02098198e-09 1.23766082e-09 2.12265032e-09] [ 1.02098198e-09 1.23766082e-09 -2.12265032e-09] [-4.37493585e-09 -6.32054409e-10 -4.55081704e-09] [ 4.37493585e-09 -6.32054409e-10 4.55081704e-09] [ 4.37493585e-09 6.32054409e-10 4.55081704e-09] [-4.37493585e-09 6.32054409e-10 -4.55081704e-09] [-1.40243719e-09 6.14755817e-09 5.71837886e-09] [ 1.40243719e-09 6.14755817e-09 -5.71837886e-09] [ 1.40243719e-09 -6.14755817e-09 -5.71837886e-09] [-1.40243719e-09 -6.14755817e-09 5.71837886e-09] [-2.96668130e-09 4.45592546e-09 3.80011597e-10] [ 2.96668130e-09 4.45592546e-09 -3.80011597e-10] [ 2.96668130e-09 -4.45592546e-09 -3.80011597e-10] [-2.96668130e-09 -4.45592546e-09 3.80011597e-10] [ 2.44207271e-09 -1.02444459e-09 3.69797432e-09] [-2.44207271e-09 -1.02444459e-09 -3.69797432e-09] [-2.44207271e-09 1.02444459e-09 -3.69797432e-09] [ 2.44207271e-09 1.02444459e-09 3.69797432e-09] [ 3.17893802e-09 -3.29213364e-09 -3.49272850e-09] [-3.17893802e-09 -3.29213364e-09 3.49272850e-09] [-3.17893802e-09 3.29213364e-09 3.49272850e-09] [ 3.17893802e-09 3.29213364e-09 -3.49272850e-09] [-5.08538007e-10 -1.27714704e-10 -7.73636183e-10] [ 5.08538007e-10 -1.27714704e-10 7.73636183e-10] [ 5.08538007e-10 1.27714704e-10 7.73636183e-10] [-5.08538007e-10 1.27714704e-10 -7.73636183e-10] [-4.41564319e-09 2.51815710e-09 3.39195342e-09] [ 4.41564319e-09 2.51815710e-09 -3.39195342e-09] [ 4.41564319e-09 -2.51815710e-09 -3.39195342e-09] [-4.41564319e-09 -2.51815710e-09 3.39195342e-09] [-3.41414702e-09 -3.48878482e-09 2.86420627e-10] [ 3.41414702e-09 -3.48878482e-09 -2.86420627e-10] [ 3.41414702e-09 3.48878482e-09 -2.86420627e-10] [-3.41414702e-09 3.48878482e-09 2.86420627e-10] [-4.34473815e-10 3.58563285e-09 -2.46230311e-09] [ 4.34473815e-10 3.58563285e-09 2.46230311e-09] [ 4.34473815e-10 -3.58563285e-09 2.46230311e-09] [-4.34473815e-10 -3.58563285e-09 -2.46230311e-09] [-4.50335896e-09 -6.17793208e-09 2.74963237e-10] [ 4.50335896e-09 -6.17793208e-09 -2.74963237e-10] [ 4.50335896e-09 6.17793208e-09 -2.74963237e-10] [-4.50335896e-09 6.17793208e-09 2.74963237e-10]] stress = [ 6.46795657e-11 1.03873324e-10 3.34554374e-11 1.07905247e-26 -5.95907798e-12 2.19050964e-27] energy per atom = -9.030645977934954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0