element(s): ['C', 'O'] AFLOW prototype label: AB2_oP24_19_2a_4a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9925', '1.7008641', '1.7889793', '0.50569647', '0.81728322', '0.41739587', '0.55850285', '0.69200965', '0.085166902', '0.82945764', '0.50568715', '0.58338846', '0.67811818', '0.77858844', '0.25137073', '0.25761526', '0.67061924', '0.44218739', '0.71709881', '0.78938876', '0.9352991'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.50569647 0.81728322 0.41739587] [0.55850285 0.69200965 0.0851669 ] [0.82945764 0.50568715 0.58338846] [0.67811818 0.77858844 0.25137073] [0.25761526 0.67061924 0.44218739] [0.71709881 0.78938876 0.9352991 ]] spacegroup = 19 cell = [[3.9925, 0, 0], [0, 6.7907, 0], [0, 0, 7.1425]] ========================================= Step Time Energy fmax BFGS: 0 15:36:22 -228.053984 10.810814 BFGS: 1 15:36:22 -225.745426 19.593831 BFGS: 2 15:36:22 -228.531110 7.676172 BFGS: 3 15:36:22 -227.657996 16.999055 BFGS: 4 15:36:22 -228.813436 13.066143 BFGS: 5 15:36:22 -229.258932 14.210844 BFGS: 6 15:36:22 -230.454413 13.615521 BFGS: 7 15:36:22 -230.772051 12.414803 BFGS: 8 15:36:22 -232.345113 7.551536 BFGS: 9 15:36:22 -233.405032 5.692815 BFGS: 10 15:36:22 -234.236409 4.969916 BFGS: 11 15:36:22 -234.985001 4.773567 BFGS: 12 15:36:22 -235.722457 4.880722 BFGS: 13 15:36:23 -236.451319 4.999621 BFGS: 14 15:36:23 -237.180107 5.121718 BFGS: 15 15:36:23 -237.919662 5.222035 BFGS: 16 15:36:23 -238.690802 5.318345 BFGS: 17 15:36:23 -239.488496 5.400690 BFGS: 18 15:36:23 -240.307699 5.479538 BFGS: 19 15:36:23 -241.147538 5.557510 BFGS: 20 15:36:23 -242.007316 5.635775 BFGS: 21 15:36:23 -242.886984 5.714888 BFGS: 22 15:36:24 -243.787085 5.795191 BFGS: 23 15:36:24 -244.708542 5.876889 BFGS: 24 15:36:24 -245.652841 5.961282 BFGS: 25 15:36:24 -246.622491 6.048909 BFGS: 26 15:36:24 -247.619488 6.135879 BFGS: 27 15:36:24 -248.646712 6.231225 BFGS: 28 15:36:24 -249.707666 6.330770 BFGS: 29 15:36:24 -250.808255 6.552395 BFGS: 30 15:36:24 -251.956872 6.809787 BFGS: 31 15:36:24 -253.159573 7.087485 BFGS: 32 15:36:24 -254.427618 7.390213 BFGS: 33 15:36:24 -255.774091 7.720852 BFGS: 34 15:36:24 -257.214142 8.076860 BFGS: 35 15:36:25 -258.767273 8.472279 BFGS: 36 15:36:25 -260.450203 8.910634 BFGS: 37 15:36:25 -262.281070 9.382936 BFGS: 38 15:36:25 -264.285478 9.911058 BFGS: 39 15:36:25 -266.485584 10.478667 BFGS: 40 15:36:25 -268.901017 11.081422 BFGS: 41 15:36:25 -271.542979 11.700788 BFGS: 42 15:36:25 -274.390633 12.283091 BFGS: 43 15:36:25 -277.359486 12.738171 BFGS: 44 15:36:25 -280.233831 12.900078 BFGS: 45 15:36:25 -282.831563 12.759801 BFGS: 46 15:36:25 -285.099025 12.405008 BFGS: 47 15:36:25 -287.148078 11.978187 BFGS: 48 15:36:25 -289.085821 11.527515 BFGS: 49 15:36:26 -290.982354 11.099396 BFGS: 50 15:36:26 -292.854604 10.701853 BFGS: 51 15:36:26 -294.711381 10.332276 BFGS: 52 15:36:26 -296.573897 10.148570 BFGS: 53 15:36:26 -298.438554 10.027067 BFGS: 54 15:36:26 -300.318681 9.851705 BFGS: 55 15:36:26 -302.371427 9.988279 BFGS: 56 15:36:26 -304.333900 11.040904 BFGS: 57 15:36:27 -306.125902 14.124275 BFGS: 58 15:36:27 -308.410226 12.437983 BFGS: 59 15:36:27 -310.658846 10.322197 BFGS: 60 15:36:27 -312.886434 12.064782 BFGS: 61 15:36:27 -314.705566 15.642207 BFGS: 62 15:36:27 -318.050866 15.500188 BFGS: 63 15:36:28 -321.874607 16.270875 BFGS: 64 15:36:28 -326.189485 16.629790 BFGS: 65 15:36:28 -330.776706 16.391817 BFGS: 66 15:36:28 -334.690023 18.766441 BFGS: 67 15:36:28 -337.674533 18.939729 BFGS: 68 15:36:28 -340.646312 19.771573 BFGS: 69 15:36:28 -344.994218 15.069949 BFGS: 70 15:36:28 -348.935154 12.145697 BFGS: 71 15:36:28 -352.581338 11.631590 BFGS: 72 15:36:28 -355.898802 12.215808 BFGS: 73 15:36:28 -358.903893 12.558991 BFGS: 74 15:36:29 -361.640687 12.717890 BFGS: 75 15:36:29 -364.151626 12.753310 BFGS: 76 15:36:29 -366.451260 12.706670 BFGS: 77 15:36:29 -368.609116 12.617716 BFGS: 78 15:36:29 -370.673795 12.505774 BFGS: 79 15:36:29 -372.677811 12.374112 BFGS: 80 15:36:29 -374.644908 12.240490 BFGS: 81 15:36:29 -376.593957 12.119088 BFGS: 82 15:36:29 -378.536161 11.995291 BFGS: 83 15:36:29 -380.477678 11.865658 BFGS: 84 15:36:30 -382.422462 11.752350 BFGS: 85 15:36:30 -384.391930 11.640877 BFGS: 86 15:36:30 -386.404194 11.576651 BFGS: 87 15:36:30 -388.458454 11.522273 BFGS: 88 15:36:30 -390.636910 11.616648 BFGS: 89 15:36:30 -392.799642 11.426811 BFGS: 90 15:36:30 -394.984721 11.299913 BFGS: 91 15:36:30 -397.270574 12.419940 BFGS: 92 15:36:30 -399.742544 13.493621 BFGS: 93 15:36:31 -402.437129 14.249851 BFGS: 94 15:36:31 -405.357796 14.727878 BFGS: 95 15:36:31 -408.496211 14.987802 BFGS: 96 15:36:31 -411.837163 15.077995 BFGS: 97 15:36:31 -415.357555 15.034625 BFGS: 98 15:36:31 -419.014312 14.863587 BFGS: 99 15:36:31 -422.740394 14.583996 BFGS: 100 15:36:31 -426.447440 14.235364 BFGS: 101 15:36:31 -430.040020 14.399127 BFGS: 102 15:36:31 -433.502566 14.596883 BFGS: 103 15:36:31 -437.062449 14.834308 BFGS: 104 15:36:32 -440.762670 15.191640 BFGS: 105 15:36:32 -444.736588 15.864132 BFGS: 106 15:36:32 -448.370192 16.161361 BFGS: 107 15:36:32 -452.141324 16.480353 BFGS: 108 15:36:32 -456.037087 16.868798 BFGS: 109 15:36:32 -460.057719 17.439410 BFGS: 110 15:36:32 -464.199194 18.071142 BFGS: 111 15:36:32 -468.464970 18.735504 BFGS: 112 15:36:32 -472.846395 19.417089 BFGS: 113 15:36:32 -477.340179 20.094010 BFGS: 114 15:36:32 -481.946608 20.780600 BFGS: 115 15:36:32 -486.648704 21.449411 BFGS: 116 15:36:33 -491.438813 22.108996 BFGS: 117 15:36:33 -496.292347 22.748036 BFGS: 118 15:36:33 -501.195632 23.373963 BFGS: 119 15:36:33 -506.115656 23.959673 BFGS: 120 15:36:33 -511.040986 24.503177 BFGS: 121 15:36:33 -515.966581 25.019392 BFGS: 122 15:36:33 -520.904184 25.520865 BFGS: 123 15:36:33 -525.901527 26.022359 BFGS: 124 15:36:33 -531.010240 26.560540 BFGS: 125 15:36:34 -536.244073 27.135108 BFGS: 126 15:36:34 -541.593458 27.717560 BFGS: 127 15:36:34 -547.055656 28.298273 BFGS: 128 15:36:34 -552.633028 28.884356 BFGS: 129 15:36:34 -558.306280 29.483982 BFGS: 130 15:36:34 -564.046616 30.041887 BFGS: 131 15:36:34 -569.761895 30.547161 BFGS: 132 15:36:34 -575.230814 30.971942 BFGS: 133 15:36:35 -580.381471 31.308951 BFGS: 134 15:36:35 -585.276963 31.556536 BFGS: 135 15:36:35 -589.970292 31.723702 BFGS: 136 15:36:35 -594.544078 31.861356 BFGS: 137 15:36:35 -598.951651 31.950535 BFGS: 138 15:36:35 -603.465683 32.095729 BFGS: 139 15:36:35 -609.318963 32.690307 BFGS: 140 15:36:35 -613.488267 32.681520 BFGS: 141 15:36:36 -617.640468 32.720052 BFGS: 142 15:36:36 -621.819616 32.767793 BFGS: 143 15:36:36 -626.330447 32.775207 BFGS: 144 15:36:36 -631.461824 32.685157 BFGS: 145 15:36:36 -636.528752 32.556730 BFGS: 146 15:36:36 -641.298652 32.372601 BFGS: 147 15:36:36 -645.502476 32.192106 BFGS: 148 15:36:36 -649.561293 31.945025 BFGS: 149 15:36:36 -653.584489 31.714876 BFGS: 150 15:36:36 -657.586324 31.437263 BFGS: 151 15:36:36 -661.428706 31.192446 BFGS: 152 15:36:36 -665.131373 30.911047 BFGS: 153 15:36:36 -668.742546 30.691674 BFGS: 154 15:36:37 -672.249426 30.389320 BFGS: 155 15:36:37 -675.724832 30.179418 BFGS: 156 15:36:37 -679.123978 29.867593 BFGS: 157 15:36:37 -682.507819 29.652526 BFGS: 158 15:36:37 -685.837719 29.364304 BFGS: 159 15:36:37 -689.152846 29.116964 BFGS: 160 15:36:37 -692.445028 28.858816 BFGS: 161 15:36:37 -695.718483 28.598579 BFGS: 162 15:36:37 -698.984347 28.330547 BFGS: 163 15:36:37 -702.242963 28.067835 BFGS: 164 15:36:37 -705.502208 27.823452 BFGS: 165 15:36:37 -708.754567 27.572457 BFGS: 166 15:36:37 -711.999773 27.308582 BFGS: 167 15:36:38 -715.246068 27.046627 BFGS: 168 15:36:38 -718.502453 26.783346 BFGS: 169 15:36:38 -721.786839 26.536783 BFGS: 170 15:36:38 -725.105985 26.274208 BFGS: 171 15:36:38 -728.467755 26.007756 BFGS: 172 15:36:38 -731.889834 25.732011 BFGS: 173 15:36:38 -735.376992 25.436517 BFGS: 174 15:36:38 -738.940269 25.126609 BFGS: 175 15:36:38 -742.588298 24.764558 BFGS: 176 15:36:38 -746.370091 24.427285 BFGS: 177 15:36:38 -750.104440 24.089169 BFGS: 178 15:36:38 -753.328004 23.825168 BFGS: 179 15:36:38 -756.814857 23.543199 BFGS: 180 15:36:39 -760.368419 23.253382 BFGS: 181 15:36:39 -764.088731 22.826453 BFGS: 182 15:36:39 -767.220689 22.901331 BFGS: 183 15:36:39 -770.264616 23.875405 BFGS: 184 15:36:39 -773.382900 24.506789 BFGS: 185 15:36:39 -777.089569 25.786395 BFGS: 186 15:36:39 -780.732861 26.735047 BFGS: 187 15:36:39 -784.331796 28.001816 BFGS: 188 15:36:39 -787.843966 28.879951 BFGS: 189 15:36:39 -791.266507 30.021051 BFGS: 190 15:36:39 -794.595459 30.528200 BFGS: 191 15:36:39 -797.759820 31.285263 BFGS: 192 15:36:40 -800.737063 31.327547 BFGS: 193 15:36:40 -803.495220 31.672640 BFGS: 194 15:36:40 -806.152803 31.126198 BFGS: 195 15:36:40 -808.506343 31.455670 BFGS: 196 15:36:40 -811.719419 29.894763 BFGS: 197 15:36:40 -814.627984 29.219342 BFGS: 198 15:36:40 -817.412963 28.244657 BFGS: 199 15:36:40 -819.783151 27.064503 BFGS: 200 15:36:40 -822.357023 26.546701 BFGS: 201 15:36:40 -825.148507 24.966408 BFGS: 202 15:36:40 -828.366785 25.417318 BFGS: 203 15:36:41 -832.112181 25.485858 BFGS: 204 15:36:41 -835.679141 27.326310 BFGS: 205 15:36:41 -839.186972 29.498365 BFGS: 206 15:36:41 -842.727342 31.729579 BFGS: 207 15:36:41 -846.327709 34.266203 BFGS: 208 15:36:41 -850.108442 37.111286 BFGS: 209 15:36:41 -853.956351 40.055112 BFGS: 210 15:36:41 -858.160681 43.752921 BFGS: 211 15:36:41 -862.350376 47.141894 BFGS: 212 15:36:41 -867.215720 51.855161 BFGS: 213 15:36:42 -871.835382 55.833535 BFGS: 214 15:36:42 -875.784732 59.364700 BFGS: 215 15:36:42 -879.574880 62.093232 BFGS: 216 15:36:42 -883.013762 64.210145 BFGS: 217 15:36:42 -886.518427 65.618232 BFGS: 218 15:36:42 -889.905977 66.362275 BFGS: 219 15:36:42 -893.471824 66.419442 BFGS: 220 15:36:42 -897.147583 66.061503 BFGS: 221 15:36:43 -901.003933 64.648107 BFGS: 222 15:36:43 -905.011077 67.651750 BFGS: 223 15:36:43 -909.422293 70.022681 BFGS: 224 15:36:43 -914.735374 72.000291 BFGS: 225 15:36:43 -921.049245 73.334299 BFGS: 226 15:36:43 -927.781002 72.923379 BFGS: 227 15:36:44 -934.790910 73.062781 BFGS: 228 15:36:44 -941.161414 71.181826 BFGS: 229 15:36:44 -947.670963 68.725606 BFGS: 230 15:36:44 -954.886898 64.207997 BFGS: 231 15:36:44 -961.699894 59.280078 BFGS: 232 15:36:45 -969.199368 52.211869 BFGS: 233 15:36:45 -975.542557 45.854276 BFGS: 234 15:36:45 -980.659986 40.129044 BFGS: 235 15:36:45 -985.258950 34.931901 BFGS: 236 15:36:45 -989.436119 30.110005 BFGS: 237 15:36:45 -993.145070 25.822769 BFGS: 238 15:36:45 -996.569813 22.135102 BFGS: 239 15:36:45 -999.539316 21.376656 BFGS: 240 15:36:45 -1002.310408 19.522604 BFGS: 241 15:36:46 -1004.743847 18.949326 BFGS: 242 15:36:46 -1007.040506 17.693075 BFGS: 243 15:36:46 -1009.159159 18.376137 BFGS: 244 15:36:46 -1011.163787 19.534708 BFGS: 245 15:36:46 -1013.110093 20.854263 BFGS: 246 15:36:46 -1014.957193 21.953827 BFGS: 247 15:36:46 -1016.801283 23.176775 BFGS: 248 15:36:46 -1018.575763 24.214340 BFGS: 249 15:36:46 -1020.356856 25.268089 BFGS: 250 15:36:46 -1022.095951 26.199799 BFGS: 251 15:36:47 -1023.834409 27.036383 BFGS: 252 15:36:47 -1025.539196 27.715656 BFGS: 253 15:36:47 -1027.231440 28.265825 BFGS: 254 15:36:47 -1028.887347 28.571086 BFGS: 255 15:36:47 -1030.513283 28.643809 BFGS: 256 15:36:47 -1032.099948 28.415829 BFGS: 257 15:36:47 -1033.650485 27.880306 BFGS: 258 15:36:47 -1035.108198 27.011622 BFGS: 259 15:36:47 -1036.463635 25.850904 BFGS: 260 15:36:48 -1037.728206 24.402591 BFGS: 261 15:36:48 -1038.934539 22.666560 BFGS: 262 15:36:48 -1040.088149 20.629857 BFGS: 263 15:36:48 -1041.217357 18.280134 BFGS: 264 15:36:48 -1042.324526 16.798130 BFGS: 265 15:36:48 -1043.451802 15.939651 BFGS: 266 15:36:48 -1044.583384 14.888680 BFGS: 267 15:36:48 -1045.795408 13.329643 BFGS: 268 15:36:48 -1047.007727 11.310823 BFGS: 269 15:36:48 -1048.333264 11.405196 BFGS: 270 15:36:49 -1049.137303 11.580708 BFGS: 271 15:36:49 -1049.859911 11.159349 BFGS: 272 15:36:49 -1050.607209 9.300432 BFGS: 273 15:36:49 -1051.170573 6.736369 BFGS: 274 15:36:49 -1051.474563 5.774675 BFGS: 275 15:36:49 -1051.731660 5.962588 BFGS: 276 15:36:49 -1052.035828 5.155617 BFGS: 277 15:36:49 -1052.302022 3.891258 BFGS: 278 15:36:49 -1052.450857 4.469213 BFGS: 279 15:36:49 -1052.515372 3.688913 BFGS: 280 15:36:50 -1052.588183 2.165975 BFGS: 281 15:36:50 -1052.608961 2.092134 BFGS: 282 15:36:50 -1052.622679 2.198556 BFGS: 283 15:36:50 -1052.629187 2.173500 BFGS: 284 15:36:50 -1052.641063 2.081187 BFGS: 285 15:36:50 -1052.649547 2.085258 BFGS: 286 15:36:50 -1052.664465 1.815453 BFGS: 287 15:36:50 -1052.673690 1.633605 BFGS: 288 15:36:50 -1052.683131 1.313614 BFGS: 289 15:36:51 -1052.689036 1.037401 BFGS: 290 15:36:51 -1052.693570 0.780825 BFGS: 291 15:36:51 -1052.695572 0.802701 BFGS: 292 15:36:51 -1052.696803 0.854984 BFGS: 293 15:36:51 -1052.697752 0.872471 BFGS: 294 15:36:51 -1052.698711 0.830135 BFGS: 295 15:36:51 -1052.699429 0.726483 BFGS: 296 15:36:51 -1052.699842 0.621446 BFGS: 297 15:36:52 -1052.700021 0.570746 BFGS: 298 15:36:52 -1052.700120 0.546377 BFGS: 299 15:36:52 -1052.700186 0.539657 BFGS: 300 15:36:52 -1052.700271 0.541353 BFGS: 301 15:36:52 -1052.700347 0.550429 BFGS: 302 15:36:52 -1052.700401 0.559462 BFGS: 303 15:36:52 -1052.700424 0.560274 BFGS: 304 15:36:52 -1052.700436 0.556645 BFGS: 305 15:36:52 -1052.700443 0.551163 BFGS: 306 15:36:53 -1052.700446 0.545408 BFGS: 307 15:36:53 -1052.700449 0.540012 BFGS: 308 15:36:53 -1052.700451 0.536884 BFGS: 309 15:36:53 -1052.700452 0.536231 BFGS: 310 15:36:53 -1052.700453 0.536974 BFGS: 311 15:36:53 -1052.700453 0.538055 BFGS: 312 15:36:53 -1052.700453 0.538920 BFGS: 313 15:36:53 -1052.700453 0.539705 BFGS: 314 15:36:53 -1052.700453 0.539988 BFGS: 315 15:36:53 -1052.700453 0.540611 BFGS: 316 15:36:54 -1052.700453 0.540932 BFGS: 317 15:36:54 -1052.700453 0.541880 BFGS: 318 15:36:54 -1052.700453 0.543142 BFGS: 319 15:36:54 -1052.700454 0.545358 BFGS: 320 15:36:54 -1052.700455 0.548846 BFGS: 321 15:36:54 -1052.700459 0.554594 BFGS: 322 15:36:54 -1052.700468 0.563940 BFGS: 323 15:36:54 -1052.700491 0.579330 BFGS: 324 15:36:54 -1052.700553 0.604819 BFGS: 325 15:36:55 -1052.700714 0.647582 BFGS: 326 15:36:55 -1052.701138 0.720538 BFGS: 327 15:36:55 -1052.702264 0.848169 BFGS: 328 15:36:55 -1052.705349 1.096087 BFGS: 329 15:36:55 -1052.713677 1.578414 BFGS: 330 15:36:55 -1052.740191 2.711243 BFGS: 331 15:36:55 -1052.823947 5.884087 BFGS: 332 15:36:55 -1052.867342 8.957186 BFGS: 333 15:36:55 -1053.024860 8.443780 BFGS: 334 15:36:56 -1053.431595 8.394345 BFGS: 335 15:36:56 -1053.910408 7.852609 BFGS: 336 15:36:56 -1054.632071 5.316283 BFGS: 337 15:36:56 -1054.962963 3.971907 BFGS: 338 15:36:56 -1054.919199 4.550653 BFGS: 339 15:36:56 -1055.108495 3.388527 BFGS: 340 15:36:56 -1055.120656 3.648601 BFGS: 341 15:36:56 -1055.126404 3.818004 BFGS: 342 15:36:56 -1055.128484 3.866407 BFGS: 343 15:36:57 -1055.130089 3.895770 BFGS: 344 15:36:57 -1055.130682 3.872760 BFGS: 345 15:36:57 -1055.132504 3.796776 BFGS: 346 15:36:57 -1055.135255 3.694164 BFGS: 347 15:36:57 -1055.142760 3.486900 BFGS: 348 15:36:57 -1055.159434 3.091703 BFGS: 349 15:36:57 -1055.195805 2.354681 BFGS: 350 15:36:57 -1055.254818 2.132607 BFGS: 351 15:36:57 -1055.314426 1.389707 BFGS: 352 15:36:58 -1055.344240 0.528667 BFGS: 353 15:36:58 -1055.350273 0.188058 BFGS: 354 15:36:58 -1055.350640 0.078567 BFGS: 355 15:36:58 -1055.350670 0.022479 BFGS: 356 15:36:58 -1055.350675 0.006208 BFGS: 357 15:36:58 -1055.350675 0.000768 BFGS: 358 15:36:58 -1055.350675 0.000217 BFGS: 359 15:36:58 -1055.350675 0.000066 BFGS: 360 15:36:58 -1055.350675 0.000016 BFGS: 361 15:36:59 -1055.350675 0.000003 BFGS: 362 15:36:59 -1055.350675 0.000001 BFGS: 363 15:36:59 -1055.350675 0.000000 BFGS: 364 15:36:59 -1055.350675 0.000000 BFGS: 365 15:36:59 -1055.350675 0.000000 BFGS: 366 15:36:59 -1055.350675 0.000000 BFGS: 367 15:36:59 -1055.350675 0.000000 Minimization converged after 367 steps. Maximum force component: 8.630257921987076e-09 eV/Angstrom Maximum stress component: 1.3131452755236044e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.13695268e-01 4.53228895e-02 2.79400609e-01] [2.86304732e-01 9.54677111e-01 7.79400609e-01] [7.86304732e-01 5.45322889e-01 2.20599391e-01] [7.13695268e-01 4.54677111e-01 7.20599391e-01] [4.99811123e-01 6.62822877e-01 9.67154745e-01] [1.88877150e-04 3.37177123e-01 4.67154745e-01] [5.00188877e-01 1.62822877e-01 5.32845255e-01] [9.99811123e-01 8.37177123e-01 3.28452555e-02] [4.72382600e-01 5.06168245e-01 4.60383644e-01] [2.76174001e-02 4.93831755e-01 9.60383644e-01] [5.27617400e-01 6.16824466e-03 3.96163561e-02] [9.72382600e-01 9.93831755e-01 5.39616356e-01] [7.21408275e-01 8.84656162e-01 2.92812184e-01] [7.78591725e-01 1.15343838e-01 7.92812184e-01] [2.78591725e-01 3.84656162e-01 2.07187816e-01] [2.21408275e-01 6.15343838e-01 7.07187816e-01] [9.36320362e-01 6.81188953e-01 4.83795053e-01] [5.63679638e-01 3.18811047e-01 9.83795053e-01] [6.36796381e-02 1.81188953e-01 1.62049472e-02] [4.36320362e-01 8.18811047e-01 5.16204947e-01] [7.83272293e-01 7.96893311e-01 7.38191403e-01] [7.16727707e-01 2.03106689e-01 2.38191403e-01] [2.16727707e-01 2.96893311e-01 7.61808597e-01] [2.83272293e-01 7.03106689e-01 2.61808597e-01]] cellpar = Cell([2.4382003250964437, 3.927444809946422, 4.545683731355982]) forces = [[ 8.54954321e-09 -1.39123980e-09 4.25983147e-09] [-8.54954321e-09 1.39123980e-09 4.25983147e-09] [-8.54954321e-09 -1.39123980e-09 -4.25983147e-09] [ 8.54954321e-09 1.39123980e-09 -4.25983147e-09] [ 1.48336188e-09 -8.63025792e-09 1.48799842e-10] [-1.48336188e-09 8.63025792e-09 1.48799842e-10] [-1.48336188e-09 -8.63025792e-09 -1.48799842e-10] [ 1.48336188e-09 8.63025792e-09 -1.48799842e-10] [ 3.71265348e-09 -1.05869063e-09 -1.49089161e-09] [-3.71265348e-09 1.05869063e-09 -1.49089161e-09] [-3.71265348e-09 -1.05869063e-09 1.49089161e-09] [ 3.71265348e-09 1.05869063e-09 1.49089161e-09] [-1.50087902e-09 2.56332182e-09 -7.46339402e-09] [ 1.50087902e-09 -2.56332182e-09 -7.46339402e-09] [ 1.50087902e-09 2.56332182e-09 7.46339402e-09] [-1.50087902e-09 -2.56332182e-09 7.46339402e-09] [-6.41885859e-09 7.23338094e-10 3.35737401e-09] [ 6.41885859e-09 -7.23338094e-10 3.35737401e-09] [ 6.41885859e-09 7.23338094e-10 -3.35737401e-09] [-6.41885859e-09 -7.23338094e-10 -3.35737401e-09] [ 8.24024489e-10 -2.81003789e-09 3.65727568e-10] [-8.24024489e-10 2.81003789e-09 3.65727568e-10] [-8.24024489e-10 -2.81003789e-09 -3.65727568e-10] [ 8.24024489e-10 2.81003789e-09 -3.65727568e-10]] stress = [1.05699189e-09 1.31314528e-09 1.11173216e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -43.97294479920395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0