element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 12:49:54 -87.633112 21.538619 BFGS: 1 12:49:54 -90.867965 21.493802 BFGS: 2 12:49:55 -93.860182 20.869464 BFGS: 3 12:49:55 -96.888497 20.402391 BFGS: 4 12:49:55 -99.863914 19.975894 BFGS: 5 12:49:55 -102.766833 19.446683 BFGS: 6 12:49:55 -105.590823 19.049585 BFGS: 7 12:49:56 -108.339069 18.618241 BFGS: 8 12:49:56 -111.020545 18.198716 BFGS: 9 12:49:56 -113.632279 17.847797 BFGS: 10 12:49:57 -116.173337 17.511658 BFGS: 11 12:49:57 -118.647627 17.181381 BFGS: 12 12:49:58 -121.064077 16.854943 BFGS: 13 12:49:58 -123.415397 16.536777 BFGS: 14 12:49:58 -125.704648 16.225072 BFGS: 15 12:49:58 -127.938155 15.916272 BFGS: 16 12:49:58 -130.120345 15.614284 BFGS: 17 12:49:58 -132.249113 15.315708 BFGS: 18 12:49:59 -134.330657 15.018183 BFGS: 19 12:49:59 -136.369452 14.727850 BFGS: 20 12:49:59 -138.365019 14.436405 BFGS: 21 12:49:59 -140.317619 14.152984 BFGS: 22 12:49:59 -142.227400 13.869987 BFGS: 23 12:49:59 -144.096719 13.594216 BFGS: 24 12:49:59 -145.925496 13.320065 BFGS: 25 12:49:59 -147.714059 13.050424 BFGS: 26 12:49:59 -149.462959 12.785340 BFGS: 27 12:49:59 -151.173161 12.522718 BFGS: 28 12:49:59 -152.846123 12.264583 BFGS: 29 12:50:00 -154.481498 12.010822 BFGS: 30 12:50:00 -156.079468 11.758221 BFGS: 31 12:50:00 -157.641607 11.512949 BFGS: 32 12:50:00 -159.167934 11.267382 BFGS: 33 12:50:00 -160.659478 11.027634 BFGS: 34 12:50:00 -162.116357 10.791213 BFGS: 35 12:50:01 -163.538890 10.556024 BFGS: 36 12:50:01 -164.928556 10.327911 BFGS: 37 12:50:01 -166.285731 10.105157 BFGS: 38 12:50:01 -167.615516 9.892455 BFGS: 39 12:50:01 -168.931719 9.812969 BFGS: 40 12:50:01 -170.251725 9.818020 BFGS: 41 12:50:01 -171.596879 9.837480 BFGS: 42 12:50:02 -173.065456 9.867583 BFGS: 43 12:50:02 -174.381528 9.846603 BFGS: 44 12:50:02 -175.642169 9.821598 BFGS: 45 12:50:02 -176.893039 9.807721 BFGS: 46 12:50:02 -178.139997 9.807207 BFGS: 47 12:50:03 -179.386058 9.802341 BFGS: 48 12:50:03 -180.630494 9.799576 BFGS: 49 12:50:04 -181.875447 9.801163 BFGS: 50 12:50:04 -183.167987 9.811725 BFGS: 51 12:50:05 -184.411523 9.802676 BFGS: 52 12:50:05 -185.696686 9.800940 BFGS: 53 12:50:06 -186.991198 9.802508 BFGS: 54 12:50:07 -188.244223 9.779891 BFGS: 55 12:50:07 -189.521463 9.767221 BFGS: 56 12:50:08 -190.798771 9.753134 BFGS: 57 12:50:08 -192.078673 9.736542 BFGS: 58 12:50:09 -193.356636 9.717242 BFGS: 59 12:50:09 -194.632702 9.695608 BFGS: 60 12:50:10 -195.910313 9.671922 BFGS: 61 12:50:10 -197.186684 9.646021 BFGS: 62 12:50:10 -198.463927 9.618063 BFGS: 63 12:50:11 -199.744373 9.587903 BFGS: 64 12:50:11 -201.026881 9.555207 BFGS: 65 12:50:11 -202.311932 9.520783 BFGS: 66 12:50:11 -203.603783 9.485178 BFGS: 67 12:50:12 -204.898694 9.447042 BFGS: 68 12:50:12 -206.194229 9.409338 BFGS: 69 12:50:12 -207.514848 9.370057 BFGS: 70 12:50:12 -208.845323 9.327863 BFGS: 71 12:50:12 -210.174811 9.280641 BFGS: 72 12:50:13 -211.483526 9.232368 BFGS: 73 12:50:13 -212.747768 9.177610 BFGS: 74 12:50:13 -213.992965 9.122130 BFGS: 75 12:50:13 -215.241619 9.061325 BFGS: 76 12:50:13 -216.509749 8.988134 BFGS: 77 12:50:13 -217.793786 8.913976 BFGS: 78 12:50:13 -219.037964 8.820438 BFGS: 79 12:50:13 -220.311154 8.702541 BFGS: 80 12:50:13 -221.437579 8.614777 BFGS: 81 12:50:14 -222.598644 8.500773 BFGS: 82 12:50:14 -223.724704 8.380402 BFGS: 83 12:50:14 -224.809272 8.255081 BFGS: 84 12:50:14 -225.866246 8.126982 BFGS: 85 12:50:14 -226.920038 7.992168 BFGS: 86 12:50:14 -227.981836 7.845795 BFGS: 87 12:50:14 -229.053236 7.685003 BFGS: 88 12:50:14 -230.129326 7.507588 BFGS: 89 12:50:15 -231.189595 7.307553 BFGS: 90 12:50:15 -232.382491 7.113954 BFGS: 91 12:50:15 -233.478213 6.888323 BFGS: 92 12:50:15 -234.559656 6.642931 BFGS: 93 12:50:15 -235.598904 6.368477 BFGS: 94 12:50:15 -236.570519 6.079500 BFGS: 95 12:50:15 -237.481354 5.763377 BFGS: 96 12:50:16 -238.328940 5.422971 BFGS: 97 12:50:16 -239.104660 5.056147 BFGS: 98 12:50:16 -239.816265 4.668693 BFGS: 99 12:50:16 -240.449018 4.341584 BFGS: 100 12:50:16 -241.006461 4.354244 BFGS: 101 12:50:16 -241.481211 4.234787 BFGS: 102 12:50:16 -241.886013 4.173730 BFGS: 103 12:50:17 -242.221096 3.942992 BFGS: 104 12:50:17 -242.501047 3.833733 BFGS: 105 12:50:17 -242.725714 3.439231 BFGS: 106 12:50:18 -242.904087 3.131405 BFGS: 107 12:50:18 -243.041513 2.537605 BFGS: 108 12:50:18 -243.139336 2.159329 BFGS: 109 12:50:18 -243.203576 1.627159 BFGS: 110 12:50:18 -243.232216 1.123296 BFGS: 111 12:50:19 -243.262581 1.011194 BFGS: 112 12:50:19 -243.308573 1.315233 BFGS: 113 12:50:19 -243.314222 1.346100 BFGS: 114 12:50:19 -243.320769 1.098213 BFGS: 115 12:50:20 -243.329745 0.996466 BFGS: 116 12:50:20 -243.337138 0.742223 BFGS: 117 12:50:21 -243.345209 0.920066 BFGS: 118 12:50:22 -243.351467 0.802090 BFGS: 119 12:50:23 -243.356982 0.756308 BFGS: 120 12:50:23 -243.361784 0.726814 BFGS: 121 12:50:23 -243.366505 0.768959 BFGS: 122 12:50:23 -243.371161 0.830329 BFGS: 123 12:50:24 -243.374660 0.692841 BFGS: 124 12:50:24 -243.376986 0.670841 BFGS: 125 12:50:24 -243.378934 0.752874 BFGS: 126 12:50:25 -243.381237 0.757172 BFGS: 127 12:50:25 -243.384201 0.780704 BFGS: 128 12:50:25 -243.387883 0.681337 BFGS: 129 12:50:25 -243.391494 0.680977 BFGS: 130 12:50:25 -243.394106 0.710858 BFGS: 131 12:50:25 -243.395575 0.656028 BFGS: 132 12:50:26 -243.396464 0.627993 BFGS: 133 12:50:26 -243.397198 0.593284 BFGS: 134 12:50:26 -243.398094 0.584318 BFGS: 135 12:50:27 -243.399255 0.585090 BFGS: 136 12:50:27 -243.400585 0.765857 BFGS: 137 12:50:27 -243.401682 0.950935 BFGS: 138 12:50:28 -243.402394 1.058556 BFGS: 139 12:50:28 -243.402903 1.109743 BFGS: 140 12:50:28 -243.403445 1.142108 BFGS: 141 12:50:28 -243.404186 1.182687 BFGS: 142 12:50:29 -243.405320 1.242981 BFGS: 143 12:50:29 -243.406667 1.337653 BFGS: 144 12:50:30 -243.408261 1.322251 BFGS: 145 12:50:30 -243.410297 1.399093 BFGS: 146 12:50:30 -243.411682 1.428666 BFGS: 147 12:50:30 -243.412438 1.442722 BFGS: 148 12:50:30 -243.412927 1.442619 BFGS: 149 12:50:31 -243.413183 1.437659 BFGS: 150 12:50:31 -243.413349 1.434850 BFGS: 151 12:50:31 -243.413458 1.436949 BFGS: 152 12:50:31 -243.413536 1.444066 BFGS: 153 12:50:31 -243.413591 1.453865 BFGS: 154 12:50:31 -243.413635 1.465391 BFGS: 155 12:50:31 -243.413676 1.477335 BFGS: 156 12:50:31 -243.413720 1.490127 BFGS: 157 12:50:32 -243.413763 1.500728 BFGS: 158 12:50:32 -243.413796 1.505547 BFGS: 159 12:50:32 -243.413816 1.504823 BFGS: 160 12:50:32 -243.413829 1.501749 BFGS: 161 12:50:32 -243.413842 1.497447 BFGS: 162 12:50:32 -243.413858 1.491841 BFGS: 163 12:50:32 -243.413874 1.485337 BFGS: 164 12:50:32 -243.413888 1.479727 BFGS: 165 12:50:33 -243.413897 1.476261 BFGS: 166 12:50:33 -243.413902 1.474415 BFGS: 167 12:50:33 -243.413905 1.473142 BFGS: 168 12:50:33 -243.413907 1.471958 BFGS: 169 12:50:33 -243.413909 1.470815 BFGS: 170 12:50:33 -243.413909 1.469828 BFGS: 171 12:50:33 -243.413910 1.469126 BFGS: 172 12:50:33 -243.413910 1.468761 BFGS: 173 12:50:34 -243.413910 1.468712 BFGS: 174 12:50:34 -243.413910 1.468897 BFGS: 175 12:50:34 -243.413910 1.469216 BFGS: 176 12:50:34 -243.413910 1.469583 BFGS: 177 12:50:34 -243.413910 1.469914 BFGS: 178 12:50:34 -243.413910 1.470176 BFGS: 179 12:50:34 -243.413910 1.470350 BFGS: 180 12:50:34 -243.413910 1.470467 BFGS: 181 12:50:35 -243.413910 1.470531 BFGS: 182 12:50:35 -243.413910 1.470580 BFGS: 183 12:50:35 -243.413910 1.470595 BFGS: 184 12:50:35 -243.413910 1.470617 BFGS: 185 12:50:35 -243.413910 1.470619 BFGS: 186 12:50:35 -243.413910 1.470618 BFGS: 187 12:50:35 -243.413910 1.470610 BFGS: 188 12:50:36 -243.413910 1.470590 BFGS: 189 12:50:36 -243.413910 1.470551 BFGS: 190 12:50:36 -243.413910 1.470480 BFGS: 191 12:50:36 -243.413910 1.470357 BFGS: 192 12:50:36 -243.413910 1.470147 BFGS: 193 12:50:36 -243.413911 1.469797 BFGS: 194 12:50:36 -243.413911 1.469219 BFGS: 195 12:50:36 -243.413911 1.468278 BFGS: 196 12:50:37 -243.413912 1.466752 BFGS: 197 12:50:37 -243.413916 1.464291 BFGS: 198 12:50:37 -243.413924 1.460324 BFGS: 199 12:50:37 -243.413944 1.453915 BFGS: 200 12:50:37 -243.413996 1.443468 BFGS: 201 12:50:37 -243.414128 1.426157 BFGS: 202 12:50:37 -243.414459 1.396783 BFGS: 203 12:50:37 -243.415156 1.354892 BFGS: 204 12:50:37 -243.415944 1.323058 BFGS: 205 12:50:37 -243.416825 1.296497 BFGS: 206 12:50:37 -243.417774 1.273038 BFGS: 207 12:50:37 -243.418769 1.251624 BFGS: 208 12:50:37 -243.419793 1.231686 BFGS: 209 12:50:37 -243.420832 1.212884 BFGS: 210 12:50:37 -243.421873 1.195003 BFGS: 211 12:50:37 -243.422905 1.177893 BFGS: 212 12:50:37 -243.423919 1.161444 BFGS: 213 12:50:37 -243.424905 1.145571 BFGS: 214 12:50:37 -243.425857 1.130202 BFGS: 215 12:50:37 -243.426767 1.115272 BFGS: 216 12:50:37 -243.427631 1.100719 BFGS: 217 12:50:37 -243.428446 1.086477 BFGS: 218 12:50:37 -243.429209 1.072469 BFGS: 219 12:50:37 -243.429919 1.058610 BFGS: 220 12:50:37 -243.430579 1.044795 BFGS: 221 12:50:38 -243.431188 1.030906 BFGS: 222 12:50:38 -243.431751 1.016810 BFGS: 223 12:50:38 -243.432272 1.002369 BFGS: 224 12:50:38 -243.432754 0.987449 BFGS: 225 12:50:38 -243.433202 0.971935 BFGS: 226 12:50:38 -243.433620 0.955741 BFGS: 227 12:50:38 -243.434010 0.938816 BFGS: 228 12:50:38 -243.434375 0.921141 BFGS: 229 12:50:38 -243.434718 0.902726 BFGS: 230 12:50:38 -243.435041 0.883598 BFGS: 231 12:50:38 -243.435345 0.863796 BFGS: 232 12:50:38 -243.435632 0.843362 BFGS: 233 12:50:39 -243.435902 0.822342 BFGS: 234 12:50:39 -243.436157 0.800687 BFGS: 235 12:50:39 -243.436398 0.777774 BFGS: 236 12:50:39 -243.436626 0.754032 BFGS: 237 12:50:39 -243.436842 0.729586 BFGS: 238 12:50:39 -243.437046 0.704489 BFGS: 239 12:50:39 -243.437238 0.678789 BFGS: 240 12:50:39 -243.437419 0.652520 BFGS: 241 12:50:39 -243.437588 0.625714 BFGS: 242 12:50:39 -243.437745 0.598394 BFGS: 243 12:50:39 -243.437890 0.570574 BFGS: 244 12:50:39 -243.438023 0.542265 BFGS: 245 12:50:39 -243.438143 0.513467 BFGS: 246 12:50:39 -243.438249 0.498039 BFGS: 247 12:50:39 -243.438342 0.502714 BFGS: 248 12:50:39 -243.438420 0.507231 BFGS: 249 12:50:39 -243.438484 0.511571 BFGS: 250 12:50:39 -243.438533 0.515701 BFGS: 251 12:50:40 -243.438563 0.518878 BFGS: 252 12:50:40 -243.438577 0.520255 BFGS: 253 12:50:40 -243.438588 0.520552 BFGS: 254 12:50:40 -243.438597 0.519466 BFGS: 255 12:50:40 -243.438604 0.517133 BFGS: 256 12:50:40 -243.438608 0.515393 BFGS: 257 12:50:40 -243.438609 0.514350 BFGS: 258 12:50:40 -243.438610 0.513914 BFGS: 259 12:50:40 -243.438610 0.513847 BFGS: 260 12:50:40 -243.438611 0.514067 BFGS: 261 12:50:40 -243.438611 0.514612 BFGS: 262 12:50:40 -243.438611 0.515335 BFGS: 263 12:50:40 -243.438612 0.516228 BFGS: 264 12:50:40 -243.438612 0.517295 BFGS: 265 12:50:40 -243.438614 0.518829 BFGS: 266 12:50:40 -243.438618 0.521138 BFGS: 267 12:50:40 -243.438629 0.524733 BFGS: 268 12:50:40 -243.438658 0.530309 BFGS: 269 12:50:40 -243.438731 0.538828 BFGS: 270 12:50:40 -243.438923 0.551356 BFGS: 271 12:50:40 -243.439417 0.568378 BFGS: 272 12:50:40 -243.440664 0.587303 BFGS: 273 12:50:40 -243.441819 0.589824 BFGS: 274 12:50:40 -243.442799 0.586626 BFGS: 275 12:50:40 -243.443730 0.581122 BFGS: 276 12:50:40 -243.444636 0.574302 BFGS: 277 12:50:40 -243.445525 0.566596 BFGS: 278 12:50:40 -243.446399 0.558242 BFGS: 279 12:50:40 -243.447260 0.549387 BFGS: 280 12:50:40 -243.448106 0.540131 BFGS: 281 12:50:40 -243.448864 0.420515 BFGS: 282 12:50:40 -243.449382 0.374824 BFGS: 283 12:50:40 -243.449860 0.339523 BFGS: 284 12:50:40 -243.450304 0.301384 BFGS: 285 12:50:40 -243.450703 0.263034 BFGS: 286 12:50:40 -243.451052 0.224261 BFGS: 287 12:50:40 -243.451348 0.185233 BFGS: 288 12:50:40 -243.451589 0.146001 BFGS: 289 12:50:40 -243.451774 0.106607 BFGS: 290 12:50:40 -243.451902 0.067073 BFGS: 291 12:50:40 -243.451972 0.027412 BFGS: 292 12:50:40 -243.451987 0.001391 BFGS: 293 12:50:40 -243.451987 0.001038 BFGS: 294 12:50:41 -243.451987 0.000054 BFGS: 295 12:50:41 -243.451987 0.000029 BFGS: 296 12:50:41 -243.451987 0.000007 BFGS: 297 12:50:41 -243.451987 0.000002 BFGS: 298 12:50:41 -243.451987 0.000000 BFGS: 299 12:50:41 -243.451987 0.000000 BFGS: 300 12:50:41 -243.451987 0.000000 BFGS: 301 12:50:41 -243.451987 0.000000 BFGS: 302 12:50:41 -243.451987 0.000000 BFGS: 303 12:50:41 -243.451987 0.000000 Minimization converged after 303 steps. Maximum force component: 6.621360792991027e-09 eV/Angstrom Maximum stress component: 5.933233513587265e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 7.29576649e-02] [0.00000000e+00 2.03535267e-29 1.74178190e-01] [0.00000000e+00 5.15279156e-30 2.83286808e-01] [0.00000000e+00 0.00000000e+00 4.92726628e-01] [0.00000000e+00 0.00000000e+00 6.46729585e-01] [0.00000000e+00 0.00000000e+00 9.73714138e-01] [0.00000000e+00 0.00000000e+00 8.66083274e-01] [3.33333333e-01 6.66666667e-01 7.01596636e-01] [3.33333333e-01 6.66666667e-01 1.94883172e-02] [3.33333333e-01 6.66666667e-01 8.11217050e-01] [3.33333333e-01 6.66666667e-01 6.00378154e-01] [3.33333333e-01 6.66666667e-01 3.83021467e-01] [3.33333333e-01 6.66666667e-01 2.29018324e-01] [6.66666667e-01 3.33333333e-01 9.20353156e-01] [6.66666667e-01 3.33333333e-01 7.56402814e-01] [6.66666667e-01 3.33333333e-01 5.46995121e-01] [6.66666667e-01 3.33333333e-01 4.37886659e-01] [6.66666667e-01 3.33333333e-01 3.36669838e-01] [6.66666667e-01 3.33333333e-01 1.19314231e-01] [0.00000000e+00 0.00000000e+00 2.42595500e-01] [0.00000000e+00 0.00000000e+00 9.34536704e-01] [3.10025974e-30 0.00000000e+00 4.51494351e-01] [0.00000000e+00 0.00000000e+00 8.24839445e-01] [0.00000000e+00 0.00000000e+00 1.32956066e-01] [0.00000000e+00 0.00000000e+00 3.37647504e-02] [0.00000000e+00 0.00000000e+00 6.05189999e-01] [3.33333333e-01 6.66666667e-01 6.60372603e-01] [3.33333333e-01 6.66666667e-01 9.78459528e-01] [3.33333333e-01 6.66666667e-01 5.61192668e-01] [3.33333333e-01 6.66666667e-01 7.70010843e-01] [3.33333333e-01 6.66666667e-01 3.41481786e-01] [3.33333333e-01 6.66666667e-01 1.87786038e-01] [6.66666667e-01 3.33333333e-01 2.97484355e-01] [6.66666667e-01 3.33333333e-01 3.96664376e-01] [6.66666667e-01 3.33333333e-01 5.06303813e-01] [6.66666667e-01 3.33333333e-01 7.77747984e-02] [6.66666667e-01 3.33333333e-01 7.15202627e-01] [6.66666667e-01 3.33333333e-01 8.79668263e-01]] cellpar = Cell([[3.535551947953154, -5.1218672413882756e-17, -2.762952390497355e-15], [-1.767775973976577, 3.0618778033269893, 2.643417322316789e-15], [-4.394132900229819e-14, 2.3122528230244065e-14, 52.42104884091856]]) forces = [[ 2.23853576e-25 -1.17794813e-25 -2.67052443e-10] [ 2.51310805e-24 -1.32242677e-24 -2.99810093e-09] [ 3.36799334e-24 -1.77228415e-24 -4.01794273e-09] [-3.43539332e-25 1.80775094e-25 4.09834944e-10] [ 3.10646081e-24 -1.63466216e-24 -3.70594011e-09] [ 1.04859085e-24 -5.51782846e-25 -1.25094606e-09] [ 4.03783059e-24 -2.12476343e-24 -4.81704066e-09] [-7.85360938e-26 4.13217119e-26 9.37095956e-11] [-4.99637564e-24 2.62916372e-24 5.96055849e-09] [ 2.04548058e-24 -1.07636238e-24 -2.44020493e-09] [ 1.40474428e-24 -7.39195649e-25 -1.67582934e-09] [-5.61795480e-25 2.95624464e-25 6.70209777e-10] [ 1.26337869e-25 -6.64807142e-26 -1.50718327e-10] [-7.32672089e-25 3.85542073e-25 8.74061851e-10] [ 2.52290629e-24 -1.32758274e-24 -3.00979003e-09] [-1.35277968e-24 7.11851166e-25 1.61383670e-09] [-1.69177388e-24 8.90234549e-25 2.01824940e-09] [ 7.57779034e-25 -3.98743581e-25 -9.04049380e-10] [ 2.14312574e-24 -1.12774207e-24 -2.55670235e-09] [-2.41365288e-24 1.27010221e-24 2.87941759e-09] [-1.67529792e-24 8.81564675e-25 1.99859394e-09] [ 5.14043479e-25 -2.70496708e-25 -6.13242679e-10] [-3.89777228e-24 2.05106108e-24 4.64995747e-09] [-2.11861398e-24 1.11484190e-24 2.52746368e-09] [ 5.55027798e-24 -2.92063217e-24 -6.62136079e-09] [-2.16508894e-24 1.13930952e-24 2.58286847e-09] [-2.65822075e-24 1.39880222e-24 3.17116399e-09] [ 2.66672546e-24 -1.40326740e-24 -3.18134541e-09] [ 1.85726202e-27 -9.67207288e-28 -2.25116421e-12] [-2.04435061e-24 1.07577536e-24 2.43883028e-09] [ 4.77087729e-25 -2.51050087e-25 -5.69155274e-10] [-3.24482924e-24 1.70747352e-24 3.87101064e-09] [-2.38180768e-24 1.25333977e-24 2.84144471e-09] [ 2.73230489e-24 -1.43777620e-24 -3.25958025e-09] [ 1.15636619e-25 -6.08495703e-26 -1.37951969e-10] [-1.42248533e-24 7.48531234e-25 1.69699403e-09] [ 1.56731182e-24 -8.24740911e-25 -1.86976887e-09] [-3.14406345e-24 1.65445016e-24 3.75080147e-09]] stress = [-5.93323351e-11 -5.93323351e-11 -2.28274320e-11 2.81519612e-26 -5.47092481e-26 -3.19370738e-26] energy per atom = -6.406631234531781 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0