element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 15:05:49 -355.773383 22.7865 BFGS: 1 15:05:50 -405.094712 17.5906 BFGS: 2 15:05:50 -434.317736 16.4772 BFGS: 3 15:05:50 -457.324751 9.8348 BFGS: 4 15:05:51 -473.032576 6.6888 BFGS: 5 15:05:51 -481.838513 3.9804 BFGS: 6 15:05:51 -486.357570 1.7502 BFGS: 7 15:05:51 -487.959268 2.6326 BFGS: 8 15:05:51 -488.834554 3.1396 BFGS: 9 15:05:51 -489.580668 3.4980 BFGS: 10 15:05:51 -490.320457 3.7872 BFGS: 11 15:05:51 -491.077885 4.0418 BFGS: 12 15:05:51 -491.854349 4.2770 BFGS: 13 15:05:51 -492.646190 4.4993 BFGS: 14 15:05:52 -493.449139 4.7169 BFGS: 15 15:05:52 -494.261727 4.9218 BFGS: 16 15:05:52 -495.076420 5.1183 BFGS: 17 15:05:52 -495.890605 5.3063 BFGS: 18 15:05:52 -496.702266 5.4854 BFGS: 19 15:05:52 -497.509886 5.6553 BFGS: 20 15:05:52 -498.312351 5.8160 BFGS: 21 15:05:53 -499.108866 5.9671 BFGS: 22 15:05:53 -499.898880 6.1087 BFGS: 23 15:05:53 -500.682042 6.2407 BFGS: 24 15:05:53 -501.458166 6.3633 BFGS: 25 15:05:53 -502.227215 6.4765 BFGS: 26 15:05:53 -502.989293 6.5806 BFGS: 27 15:05:53 -503.744640 6.6758 BFGS: 28 15:05:53 -504.493767 6.7667 BFGS: 29 15:05:54 -505.236944 6.8454 BFGS: 30 15:05:54 -505.974825 6.9164 BFGS: 31 15:05:54 -506.708089 6.9801 BFGS: 32 15:05:54 -507.438093 7.0424 BFGS: 33 15:05:54 -508.165094 7.0933 BFGS: 34 15:05:54 -508.889663 7.1384 BFGS: 35 15:05:54 -509.612526 7.1784 BFGS: 36 15:05:54 -510.334361 7.2136 BFGS: 37 15:05:55 -511.055778 7.2446 BFGS: 38 15:05:55 -511.777313 7.2719 BFGS: 39 15:05:55 -512.499418 7.2958 BFGS: 40 15:05:55 -513.222464 7.3167 BFGS: 41 15:05:55 -513.946745 7.3350 BFGS: 42 15:05:55 -514.672845 7.3565 BFGS: 43 15:05:55 -515.400179 7.3707 BFGS: 44 15:05:55 -516.129561 7.3852 BFGS: 45 15:05:56 -516.860387 7.3979 BFGS: 46 15:05:56 -517.592334 7.4078 BFGS: 47 15:05:56 -518.326141 7.4165 BFGS: 48 15:05:56 -519.062022 7.4311 BFGS: 49 15:05:56 -519.797198 7.4385 BFGS: 50 15:05:56 -520.534434 7.4451 BFGS: 51 15:05:56 -521.274202 7.4566 BFGS: 52 15:05:56 -522.014289 7.4622 BFGS: 53 15:05:56 -522.756410 7.4728 BFGS: 54 15:05:57 -523.499556 7.4775 BFGS: 55 15:05:57 -524.245348 7.4889 BFGS: 56 15:05:57 -524.998551 7.4934 BFGS: 57 15:05:57 -525.754490 7.4980 BFGS: 58 15:05:57 -526.512595 7.5025 BFGS: 59 15:05:57 -527.272146 7.5070 BFGS: 60 15:05:57 -528.033460 7.5183 BFGS: 61 15:05:58 -528.798307 7.5221 BFGS: 62 15:05:58 -529.564026 7.5258 BFGS: 63 15:05:58 -530.331060 7.5294 BFGS: 64 15:05:58 -531.100447 7.5258 BFGS: 65 15:05:58 -531.876128 7.5295 BFGS: 66 15:05:58 -532.655226 7.5331 BFGS: 67 15:05:58 -533.439250 7.5464 BFGS: 68 15:05:59 -534.231322 7.5497 BFGS: 69 15:05:59 -535.030424 7.5585 BFGS: 70 15:05:59 -535.839745 7.5620 BFGS: 71 15:05:59 -536.658557 7.5656 BFGS: 72 15:05:59 -537.489021 7.5694 BFGS: 73 15:05:59 -538.333845 7.5735 BFGS: 74 15:06:00 -539.196482 7.5780 BFGS: 75 15:06:00 -540.081406 7.5833 BFGS: 76 15:06:00 -540.994522 7.5895 BFGS: 77 15:06:00 -541.943800 7.5970 BFGS: 78 15:06:00 -542.940267 7.6065 BFGS: 79 15:06:00 -543.999602 7.6188 BFGS: 80 15:06:00 -545.144794 7.6349 BFGS: 81 15:06:00 -546.410625 7.6568 BFGS: 82 15:06:01 -547.851856 7.6815 BFGS: 83 15:06:01 -549.563846 7.7250 BFGS: 84 15:06:01 -551.675763 7.7871 BFGS: 85 15:06:01 -554.390705 7.8758 BFGS: 86 15:06:01 -557.992243 8.0034 BFGS: 87 15:06:01 -562.859514 8.1757 BFGS: 88 15:06:01 -569.565941 8.4203 BFGS: 89 15:06:02 -578.981853 9.0308 BFGS: 90 15:06:02 -591.027931 11.1475 BFGS: 91 15:06:02 -606.253975 13.7789 BFGS: 92 15:06:02 -625.151677 16.7045 BFGS: 93 15:06:02 -647.589722 19.0614 BFGS: 94 15:06:02 -671.526914 18.4099 BFGS: 95 15:06:02 -690.298645 11.9287 BFGS: 96 15:06:02 -693.646005 12.2952 BFGS: 97 15:06:03 -695.437947 12.5631 BFGS: 98 15:06:03 -697.069666 12.8189 BFGS: 99 15:06:03 -698.663343 13.0744 BFGS: 100 15:06:03 -700.248640 13.3331 BFGS: 101 15:06:03 -701.836109 13.5962 BFGS: 102 15:06:03 -703.429687 13.8642 BFGS: 103 15:06:03 -705.029901 14.1369 BFGS: 104 15:06:04 -706.634787 14.4138 BFGS: 105 15:06:04 -708.240152 14.6937 BFGS: 106 15:06:04 -709.839756 14.9753 BFGS: 107 15:06:04 -711.425711 15.2568 BFGS: 108 15:06:04 -712.989238 15.5361 BFGS: 109 15:06:04 -714.521757 15.8114 BFGS: 110 15:06:04 -716.016086 16.0810 BFGS: 111 15:06:04 -717.467400 16.3435 BFGS: 112 15:06:05 -718.873659 16.5984 BFGS: 113 15:06:05 -720.235431 16.8454 BFGS: 114 15:06:05 -721.555285 17.0848 BFGS: 115 15:06:05 -722.837032 17.3171 BFGS: 116 15:06:05 -724.085030 17.5431 BFGS: 117 15:06:05 -725.303683 17.7632 BFGS: 118 15:06:06 -726.497126 17.9784 BFGS: 119 15:06:06 -727.669076 18.1891 BFGS: 120 15:06:06 -728.822789 18.3960 BFGS: 121 15:06:06 -729.961065 18.5994 BFGS: 122 15:06:06 -731.086299 18.7998 BFGS: 123 15:06:06 -732.200530 18.9975 BFGS: 124 15:06:06 -733.305492 19.1928 BFGS: 125 15:06:07 -734.402663 19.3858 BFGS: 126 15:06:07 -735.493306 19.5768 BFGS: 127 15:06:07 -736.578503 19.7658 BFGS: 128 15:06:07 -737.659181 19.9531 BFGS: 129 15:06:07 -738.736138 20.1388 BFGS: 130 15:06:07 -739.810060 20.3228 BFGS: 131 15:06:08 -740.881537 20.5054 BFGS: 132 15:06:08 -741.951078 20.6865 BFGS: 133 15:06:08 -743.019121 20.8661 BFGS: 134 15:06:08 -744.086040 21.0444 BFGS: 135 15:06:08 -745.152158 21.2214 BFGS: 136 15:06:08 -746.217750 21.3970 BFGS: 137 15:06:09 -747.283049 21.5713 BFGS: 138 15:06:09 -748.348254 21.7443 BFGS: 139 15:06:09 -749.413531 21.9160 BFGS: 140 15:06:09 -750.479018 22.0864 BFGS: 141 15:06:09 -751.544832 22.2555 BFGS: 142 15:06:09 -752.611066 22.4234 BFGS: 143 15:06:09 -753.677794 22.5899 BFGS: 144 15:06:10 -754.745075 22.7551 BFGS: 145 15:06:10 -755.812953 22.9189 BFGS: 146 15:06:10 -756.881458 23.0814 BFGS: 147 15:06:10 -757.950611 23.2426 BFGS: 148 15:06:10 -759.020421 23.4024 BFGS: 149 15:06:10 -760.090889 23.5607 BFGS: 150 15:06:10 -761.162007 23.7176 BFGS: 151 15:06:11 -762.233762 23.8731 BFGS: 152 15:06:11 -763.306133 24.0271 BFGS: 153 15:06:11 -764.379095 24.1796 BFGS: 154 15:06:11 -765.452616 24.3306 BFGS: 155 15:06:11 -766.526663 24.4800 BFGS: 156 15:06:11 -767.601196 24.6278 BFGS: 157 15:06:12 -768.676174 24.7740 BFGS: 158 15:06:12 -769.751551 24.9186 BFGS: 159 15:06:12 -770.827280 25.0614 BFGS: 160 15:06:12 -771.903312 25.2026 BFGS: 161 15:06:12 -772.980305 25.3453 BFGS: 162 15:06:12 -774.055038 25.4826 BFGS: 163 15:06:12 -775.131027 25.6186 BFGS: 164 15:06:13 -776.208262 25.7469 BFGS: 165 15:06:13 -777.284543 25.8798 BFGS: 166 15:06:13 -778.361205 26.0109 BFGS: 167 15:06:13 -779.438070 26.1402 BFGS: 168 15:06:13 -780.514994 26.2675 BFGS: 169 15:06:13 -781.591858 26.3928 BFGS: 170 15:06:14 -782.668559 26.5160 BFGS: 171 15:06:14 -783.745005 26.6372 BFGS: 172 15:06:14 -784.821114 26.7562 BFGS: 173 15:06:14 -785.897079 26.8707 BFGS: 174 15:06:14 -786.971453 26.9856 BFGS: 175 15:06:14 -788.045558 27.0984 BFGS: 176 15:06:15 -789.119232 27.2089 BFGS: 177 15:06:15 -790.192510 27.3197 BFGS: 178 15:06:15 -791.265179 27.4260 BFGS: 179 15:06:15 -792.336364 27.5297 BFGS: 180 15:06:15 -793.406940 27.6311 BFGS: 181 15:06:15 -794.476755 27.7301 BFGS: 182 15:06:16 -795.545686 27.8266 BFGS: 183 15:06:16 -796.613626 27.9206 BFGS: 184 15:06:16 -797.680969 28.0118 BFGS: 185 15:06:16 -798.746916 28.1007 BFGS: 186 15:06:16 -799.811641 28.1870 BFGS: 187 15:06:17 -800.875054 28.2705 BFGS: 188 15:06:17 -801.937074 28.3512 BFGS: 189 15:06:17 -802.997625 28.4291 BFGS: 190 15:06:17 -804.056631 28.5040 BFGS: 191 15:06:17 -805.114021 28.5761 BFGS: 192 15:06:17 -806.170120 28.6452 BFGS: 193 15:06:18 -807.223642 28.7114 BFGS: 194 15:06:18 -808.275562 28.7747 BFGS: 195 15:06:18 -809.325708 28.8350 BFGS: 196 15:06:18 -810.374370 28.8875 BFGS: 197 15:06:18 -811.419916 28.9418 BFGS: 198 15:06:19 -812.463696 28.9930 BFGS: 199 15:06:19 -813.505489 29.0410 BFGS: 200 15:06:19 -814.545153 29.0857 BFGS: 201 15:06:19 -815.582586 29.1270 BFGS: 202 15:06:19 -816.617709 29.1650 BFGS: 203 15:06:19 -817.650447 29.1994 BFGS: 204 15:06:20 -818.680735 29.2303 BFGS: 205 15:06:20 -819.708508 29.2576 BFGS: 206 15:06:20 -820.733705 29.2813 BFGS: 207 15:06:20 -821.756264 29.3012 BFGS: 208 15:06:20 -822.776126 29.3174 BFGS: 209 15:06:20 -823.793236 29.3298 BFGS: 210 15:06:21 -824.807537 29.3384 BFGS: 211 15:06:21 -825.819127 29.3404 BFGS: 212 15:06:21 -826.827272 29.3412 BFGS: 213 15:06:21 -827.832647 29.3381 BFGS: 214 15:06:21 -828.835080 29.3309 BFGS: 215 15:06:21 -829.834487 29.3195 BFGS: 216 15:06:21 -830.830816 29.3038 BFGS: 217 15:06:22 -831.825158 29.2802 BFGS: 218 15:06:22 -832.814539 29.2611 BFGS: 219 15:06:22 -833.799996 29.2339 BFGS: 220 15:06:22 -834.783660 29.2030 BFGS: 221 15:06:22 -835.762071 29.1675 BFGS: 222 15:06:22 -836.738473 29.1283 BFGS: 223 15:06:22 -837.711974 29.0844 BFGS: 224 15:06:23 -838.682390 29.0353 BFGS: 225 15:06:23 -839.649666 28.9810 BFGS: 226 15:06:23 -840.613775 28.9213 BFGS: 227 15:06:23 -841.574692 28.8560 BFGS: 228 15:06:23 -842.532404 28.7848 BFGS: 229 15:06:23 -843.486896 28.7077 BFGS: 230 15:06:23 -844.438160 28.6243 BFGS: 231 15:06:23 -845.386193 28.5345 BFGS: 232 15:06:23 -846.330994 28.4380 BFGS: 233 15:06:24 -847.272566 28.3344 BFGS: 234 15:06:24 -848.210918 28.2235 BFGS: 235 15:06:24 -849.146061 28.1050 BFGS: 236 15:06:24 -850.078011 27.9784 BFGS: 237 15:06:24 -851.006788 27.8433 BFGS: 238 15:06:24 -851.932417 27.6994 BFGS: 239 15:06:24 -852.854926 27.5460 BFGS: 240 15:06:24 -853.774352 27.3827 BFGS: 241 15:06:25 -854.690734 27.2088 BFGS: 242 15:06:25 -855.605476 27.0224 BFGS: 243 15:06:25 -856.514439 26.8258 BFGS: 244 15:06:25 -857.421751 26.6181 BFGS: 245 15:06:25 -858.326040 26.3961 BFGS: 246 15:06:25 -859.227733 26.1594 BFGS: 247 15:06:25 -860.126831 25.9067 BFGS: 248 15:06:25 -861.023473 25.6367 BFGS: 249 15:06:26 -861.917780 25.3478 BFGS: 250 15:06:26 -862.809911 25.0386 BFGS: 251 15:06:26 -863.700052 24.7070 BFGS: 252 15:06:26 -864.588427 24.3510 BFGS: 253 15:06:26 -865.475308 23.9682 BFGS: 254 15:06:26 -866.363178 23.5473 BFGS: 255 15:06:26 -867.238800 23.1013 BFGS: 256 15:06:27 -868.123582 22.6355 BFGS: 257 15:06:27 -869.003445 22.1197 BFGS: 258 15:06:27 -869.888032 21.5646 BFGS: 259 15:06:27 -870.772644 20.9543 BFGS: 260 15:06:27 -871.662413 20.2886 BFGS: 261 15:06:27 -872.556087 19.5537 BFGS: 262 15:06:27 -873.458223 18.7429 BFGS: 263 15:06:27 -874.367911 17.8404 BFGS: 264 15:06:28 -875.293521 16.8319 BFGS: 265 15:06:28 -876.236077 15.6865 BFGS: 266 15:06:28 -877.207963 14.3752 BFGS: 267 15:06:28 -878.215618 12.8370 BFGS: 268 15:06:28 -879.286574 10.9855 BFGS: 269 15:06:28 -880.447496 8.6229 BFGS: 270 15:06:29 -881.814079 5.8873 BFGS: 271 15:06:29 -883.259066 5.5837 BFGS: 272 15:06:29 -884.127455 4.9766 BFGS: 273 15:06:29 -884.751353 4.4810 BFGS: 274 15:06:30 -885.195954 4.3892 BFGS: 275 15:06:30 -885.642470 4.5420 BFGS: 276 15:06:30 -886.059913 4.6783 BFGS: 277 15:06:30 -886.479413 4.7647 BFGS: 278 15:06:30 -886.899968 4.8147 BFGS: 279 15:06:30 -887.327149 4.8275 BFGS: 280 15:06:30 -887.762053 4.8072 BFGS: 281 15:06:31 -888.205491 4.7559 BFGS: 282 15:06:31 -888.657134 4.6752 BFGS: 283 15:06:31 -889.115946 4.5661 BFGS: 284 15:06:31 -889.580148 4.4290 BFGS: 285 15:06:31 -890.047796 4.2636 BFGS: 286 15:06:31 -890.513009 4.0726 BFGS: 287 15:06:31 -890.972180 3.8539 BFGS: 288 15:06:32 -891.422790 3.6021 BFGS: 289 15:06:32 -891.858386 3.3972 BFGS: 290 15:06:32 -892.271946 3.2441 BFGS: 291 15:06:32 -892.655248 3.0244 BFGS: 292 15:06:32 -892.998956 2.7315 BFGS: 293 15:06:32 -893.292603 2.3564 BFGS: 294 15:06:32 -893.524460 1.8860 BFGS: 295 15:06:32 -893.680965 1.2961 BFGS: 296 15:06:33 -893.743820 0.5543 BFGS: 297 15:06:33 -893.747186 0.5112 BFGS: 298 15:06:33 -893.758502 0.1387 BFGS: 299 15:06:33 -893.758881 0.1248 BFGS: 300 15:06:33 -893.759499 0.0789 BFGS: 301 15:06:33 -893.759693 0.0433 BFGS: 302 15:06:34 -893.759792 0.0064 BFGS: 303 15:06:34 -893.759798 0.0013 BFGS: 304 15:06:34 -893.759798 0.0001 BFGS: 305 15:06:34 -893.759798 0.0000 BFGS: 306 15:06:34 -893.759798 0.0000 BFGS: 307 15:06:34 -893.759798 0.0000 BFGS: 308 15:06:34 -893.759798 0.0000 Minimization converged after 308 steps. Maximum force component: 1.1529378611667628e-09 eV/Angstrom Maximum stress component: 4.0269637105217355e-12 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', '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 = [[2.50000000e-01 5.74861132e-01 7.48611322e-02] [7.50000000e-01 4.25138868e-01 7.48611322e-02] [7.50000000e-01 5.74861132e-01 9.25138868e-01] [2.50000000e-01 4.25138868e-01 9.25138868e-01] [7.48611322e-02 2.50000000e-01 5.74861132e-01] [7.48611322e-02 7.50000000e-01 4.25138868e-01] [9.25138868e-01 7.50000000e-01 5.74861132e-01] [9.25138868e-01 2.50000000e-01 4.25138868e-01] [5.74861132e-01 7.48611322e-02 2.50000000e-01] [4.25138868e-01 7.48611322e-02 7.50000000e-01] [5.74861132e-01 9.25138868e-01 7.50000000e-01] [4.25138868e-01 9.25138868e-01 2.50000000e-01] [7.50000000e-01 4.25138868e-01 9.25138868e-01] [2.50000000e-01 5.74861132e-01 9.25138868e-01] [2.50000000e-01 4.25138868e-01 7.48611322e-02] [7.50000000e-01 5.74861132e-01 7.48611322e-02] [9.25138868e-01 7.50000000e-01 4.25138868e-01] [9.25138868e-01 2.50000000e-01 5.74861132e-01] [7.48611322e-02 2.50000000e-01 4.25138868e-01] [7.48611322e-02 7.50000000e-01 5.74861132e-01] [4.25138868e-01 9.25138868e-01 7.50000000e-01] [5.74861132e-01 9.25138868e-01 2.50000000e-01] [4.25138868e-01 7.48611322e-02 2.50000000e-01] [5.74861132e-01 7.48611322e-02 7.50000000e-01] [4.11643471e-17 5.69827666e-01 8.07054460e-01] [4.11643471e-17 4.30172334e-01 8.07054460e-01] [4.11643471e-17 5.69827666e-01 1.92945540e-01] [4.11643471e-17 4.30172334e-01 1.92945540e-01] [8.07054460e-01 6.84959841e-34 5.69827666e-01] [8.07054460e-01 6.84959841e-34 4.30172334e-01] [1.92945540e-01 3.42479921e-34 5.69827666e-01] [1.92945540e-01 6.84959841e-34 4.30172334e-01] [5.69827666e-01 8.07054460e-01 2.05821736e-17] [4.30172334e-01 8.07054460e-01 2.05821736e-17] [5.69827666e-01 1.92945540e-01 2.05821736e-17] [4.30172334e-01 1.92945540e-01 2.05821736e-17] [6.98276664e-02 5.00000000e-01 6.92945540e-01] [9.30172334e-01 5.00000000e-01 6.92945540e-01] [6.98276664e-02 5.00000000e-01 3.07054460e-01] [9.30172334e-01 5.00000000e-01 3.07054460e-01] [5.00000000e-01 3.07054460e-01 9.30172334e-01] [5.00000000e-01 3.07054460e-01 6.98276664e-02] [5.00000000e-01 6.92945540e-01 9.30172334e-01] [5.00000000e-01 6.92945540e-01 6.98276664e-02] [3.07054460e-01 6.98276664e-02 5.00000000e-01] [3.07054460e-01 9.30172334e-01 5.00000000e-01] [6.92945540e-01 6.98276664e-02 5.00000000e-01] [6.92945540e-01 9.30172334e-01 5.00000000e-01] [2.50000000e-01 1.55368357e-01 6.55368357e-01] [7.50000000e-01 8.44631643e-01 6.55368357e-01] [7.50000000e-01 1.55368357e-01 3.44631643e-01] [2.50000000e-01 8.44631643e-01 3.44631643e-01] [6.55368357e-01 2.50000000e-01 1.55368357e-01] [6.55368357e-01 7.50000000e-01 8.44631643e-01] [3.44631643e-01 7.50000000e-01 1.55368357e-01] [3.44631643e-01 2.50000000e-01 8.44631643e-01] [1.55368357e-01 6.55368357e-01 2.50000000e-01] [8.44631643e-01 6.55368357e-01 7.50000000e-01] [1.55368357e-01 3.44631643e-01 7.50000000e-01] [8.44631643e-01 3.44631643e-01 2.50000000e-01] [7.50000000e-01 8.44631643e-01 3.44631643e-01] [2.50000000e-01 1.55368357e-01 3.44631643e-01] [2.50000000e-01 8.44631643e-01 6.55368357e-01] [7.50000000e-01 1.55368357e-01 6.55368357e-01] [3.44631643e-01 7.50000000e-01 8.44631643e-01] [3.44631643e-01 2.50000000e-01 1.55368357e-01] [6.55368357e-01 2.50000000e-01 8.44631643e-01] [6.55368357e-01 7.50000000e-01 1.55368357e-01] [8.44631643e-01 3.44631643e-01 7.50000000e-01] [1.55368357e-01 3.44631643e-01 2.50000000e-01] [8.44631643e-01 6.55368357e-01 2.50000000e-01] [1.55368357e-01 6.55368357e-01 7.50000000e-01]] cellpar = Cell([[8.99757248739862, 1.8601045096720061e-31, 2.658587575709354e-31], [5.263000456375757e-33, 8.99757248739862, -2.212051404978821e-17], [2.277179533316534e-31, -2.2120514049788344e-17, 8.99757248739862]]) forces = [[ 5.54518217e-32 5.05170652e-10 5.05170652e-10] [-5.54518217e-32 -5.05170652e-10 5.05170652e-10] [-1.47871525e-31 5.05170652e-10 -5.05170652e-10] [ 3.69678811e-32 -5.05170652e-10 -5.05170652e-10] [ 5.05170652e-10 -1.24194256e-27 5.05170652e-10] [ 5.05170652e-10 1.24199801e-27 -5.05170652e-10] [-5.05170652e-10 -1.24192407e-27 5.05170652e-10] [-5.05170652e-10 1.24199801e-27 -5.05170652e-10] [ 5.05170652e-10 5.05170652e-10 -1.24196104e-27] [-5.05170652e-10 5.05170652e-10 -1.24192407e-27] [ 5.05170652e-10 -5.05170652e-10 1.24207310e-27] [-5.05170652e-10 -5.05170652e-10 1.24200725e-27] [-7.39357623e-32 -5.05170652e-10 -5.05170652e-10] [-2.54154183e-31 5.05170652e-10 -5.05170652e-10] [-7.39357623e-32 -5.05170652e-10 5.05170652e-10] [ 2.95743049e-31 5.05170652e-10 5.05170652e-10] [-5.05170652e-10 1.24212740e-27 -5.05170652e-10] [-5.05170652e-10 -1.24196104e-27 5.05170652e-10] [ 5.05170652e-10 1.24185014e-27 -5.05170652e-10] [ 5.05170652e-10 -1.24196104e-27 5.05170652e-10] [-5.05170652e-10 -5.05170652e-10 1.24210891e-27] [ 5.05170652e-10 -5.05170652e-10 1.24196104e-27] [-5.05170652e-10 5.05170652e-10 -1.24205346e-27] [ 5.05170652e-10 5.05170652e-10 -1.24197028e-27] [-4.73188878e-30 -1.15293786e-09 3.74869267e-10] [-4.73188878e-30 1.15293786e-09 3.74869267e-10] [-1.01618937e-41 -1.15293786e-09 -3.74869267e-10] [-8.81310486e-42 1.15293786e-09 -3.74869267e-10] [ 3.74869267e-10 2.83449544e-27 -1.15293786e-09] [ 3.74869267e-10 -2.84395921e-27 1.15293786e-09] [-3.74869267e-10 2.83449544e-27 -1.15293786e-09] [-3.74869267e-10 -2.83449544e-27 1.15293786e-09] [-1.15293786e-09 3.74869267e-10 -9.21615347e-28] [ 1.15293786e-09 3.74869267e-10 -9.31079124e-28] [-1.15293786e-09 -3.74869267e-10 9.21615347e-28] [ 1.15293786e-09 -3.74869267e-10 9.21615347e-28] [-1.15293786e-09 9.25164264e-28 -3.74869267e-10] [ 1.15293786e-09 9.17474944e-28 -3.74869267e-10] [-1.15293786e-09 -9.16883458e-28 3.74869267e-10] [ 1.15293786e-09 -9.29896152e-28 3.74869267e-10] [-9.46377757e-30 3.74869267e-10 1.15293786e-09] [ 3.54891659e-30 3.74869267e-10 -1.15293786e-09] [ 2.89602238e-41 -3.74869267e-10 1.15293786e-09] [ 3.54891659e-30 -3.74869267e-10 -1.15293786e-09] [ 3.74869267e-10 -1.15293786e-09 2.83686138e-27] [ 3.74869267e-10 1.15293786e-09 -2.84395921e-27] [-3.74869267e-10 -1.15293786e-09 2.83922733e-27] [-3.74869267e-10 1.15293786e-09 -2.84159327e-27] [ 2.36594439e-30 1.26043203e-10 1.26043203e-10] [ 3.11627774e-42 -1.26043203e-10 1.26043203e-10] [ 2.36594439e-30 1.26043203e-10 -1.26043203e-10] [-4.14040269e-30 -1.26043203e-10 -1.26043203e-10] [ 1.26043203e-10 -3.12242909e-28 1.26043203e-10] [ 1.26043203e-10 3.09876964e-28 -1.26043203e-10] [-1.26043203e-10 -3.12390780e-28 1.26043203e-10] [-1.26043203e-10 3.11059937e-28 -1.26043203e-10] [ 1.26043203e-10 1.26043203e-10 -3.12242909e-28] [-1.26043203e-10 1.26043203e-10 -3.11059937e-28] [ 1.26043203e-10 -1.26043203e-10 3.07511020e-28] [-1.26043203e-10 -1.26043203e-10 3.09876964e-28] [ 1.18297220e-30 -1.26043203e-10 -1.26043203e-10] [-1.18297220e-30 1.26043203e-10 -1.26043203e-10] [-2.36594439e-30 -1.26043203e-10 1.26043203e-10] [ 2.36594439e-30 1.26043203e-10 1.26043203e-10] [-1.26043203e-10 3.08398249e-28 -1.26043203e-10] [-1.26043203e-10 -3.09876964e-28 1.26043203e-10] [ 1.26043203e-10 3.12242909e-28 -1.26043203e-10] [ 1.26043203e-10 -3.12242909e-28 1.26043203e-10] [-1.26043203e-10 -1.26043203e-10 3.12242909e-28] [ 1.26043203e-10 -1.26043203e-10 3.12242909e-28] [-1.26043203e-10 1.26043203e-10 -3.02335517e-28] [ 1.26043203e-10 1.26043203e-10 -3.09876964e-28]] stress = [-4.02696371e-12 -4.02696371e-12 -4.02696371e-12 2.12855096e-27 -4.33190141e-59 5.66507030e-60] energy per atom = -12.413330527479314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0