element(s): ['C', 'N'] AFLOW prototype label: A3B4_hR7_160_b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7808966', '2.1576985', '0.66253263', '0.48714429', '0.016681115', '0.16742874', '0.65664018'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0.15682106 0.84317894 0.33032323] [0. 0. 0.66253263] [0.83692952 0.16307048 0.33049922]] spacegroup = 160 cell = [[4.7809, 0, 0], [-2.39045, 4.140380852953, 0], [0, 0, 10.3157]] ========================================= Step Time Energy fmax BFGS: 0 08:59:46 -174.635621 120.251335 BFGS: 1 08:59:47 -239.255325 56.469448 BFGS: 2 08:59:47 -254.986693 49.277059 BFGS: 3 08:59:47 -268.184282 40.013468 BFGS: 4 08:59:47 -275.396624 35.013133 BFGS: 5 08:59:47 -280.996266 31.353028 BFGS: 6 08:59:47 -285.969718 28.325290 BFGS: 7 08:59:47 -290.694567 25.686441 BFGS: 8 08:59:48 -295.451420 23.189405 BFGS: 9 08:59:48 -300.228881 20.971115 BFGS: 10 08:59:48 -305.044243 19.118625 BFGS: 11 08:59:48 -309.928994 18.268989 BFGS: 12 08:59:48 -314.924309 20.602072 BFGS: 13 08:59:48 -320.074155 22.764169 BFGS: 14 08:59:48 -325.415291 24.731672 BFGS: 15 08:59:48 -330.966941 26.515898 BFGS: 16 08:59:48 -336.685981 28.030325 BFGS: 17 08:59:48 -342.451365 29.199160 BFGS: 18 08:59:48 -347.982854 29.894392 BFGS: 19 08:59:48 -352.777818 29.937541 BFGS: 20 08:59:48 -356.444580 29.364044 BFGS: 21 08:59:48 -359.119273 28.458592 BFGS: 22 08:59:48 -361.321721 27.510711 BFGS: 23 08:59:49 -363.397545 26.591702 BFGS: 24 08:59:49 -365.442204 25.664077 BFGS: 25 08:59:49 -367.438805 24.675094 BFGS: 26 08:59:49 -369.313170 23.578513 BFGS: 27 08:59:49 -370.939009 22.282044 BFGS: 28 08:59:49 -372.106275 20.805728 BFGS: 29 08:59:49 -372.603781 19.780113 BFGS: 30 08:59:49 -372.852751 19.272816 BFGS: 31 08:59:49 -373.048927 19.034866 BFGS: 32 08:59:49 -373.236381 18.906464 BFGS: 33 08:59:49 -373.424140 18.846649 BFGS: 34 08:59:49 -373.613370 18.785648 BFGS: 35 08:59:49 -373.804920 18.737766 BFGS: 36 08:59:49 -373.998555 18.696909 BFGS: 37 08:59:49 -374.193530 18.659537 BFGS: 38 08:59:49 -374.412386 18.654699 BFGS: 39 08:59:49 -374.666866 18.705676 BFGS: 40 08:59:49 -374.947965 18.804445 BFGS: 41 08:59:49 -375.237827 18.927170 BFGS: 42 08:59:49 -375.525067 19.023068 BFGS: 43 08:59:49 -375.805823 19.061474 BFGS: 44 08:59:50 -376.094955 19.100777 BFGS: 45 08:59:50 -376.387818 19.137799 BFGS: 46 08:59:50 -376.689449 19.153199 BFGS: 47 08:59:50 -376.998765 19.163315 BFGS: 48 08:59:50 -377.316892 19.169434 BFGS: 49 08:59:50 -377.644569 19.171180 BFGS: 50 08:59:50 -377.983117 19.170302 BFGS: 51 08:59:50 -378.333035 19.164699 BFGS: 52 08:59:50 -378.696628 19.159475 BFGS: 53 08:59:50 -379.072713 19.144116 BFGS: 54 08:59:50 -379.468809 19.144942 BFGS: 55 08:59:51 -379.870496 19.092557 BFGS: 56 08:59:51 -380.329592 19.205788 BFGS: 57 08:59:51 -380.819945 19.576376 BFGS: 58 08:59:52 -381.291073 19.427028 BFGS: 59 08:59:52 -381.715733 19.058952 BFGS: 60 08:59:53 -382.276046 19.182229 BFGS: 61 08:59:53 -382.800318 18.797942 BFGS: 62 08:59:53 -383.367561 18.583642 BFGS: 63 08:59:54 -384.068184 18.610255 BFGS: 64 08:59:54 -384.823991 18.634235 BFGS: 65 08:59:54 -385.648373 18.675258 BFGS: 66 08:59:54 -386.554552 18.707811 BFGS: 67 08:59:55 -387.548899 18.731321 BFGS: 68 08:59:55 -388.657617 18.776231 BFGS: 69 08:59:55 -389.887422 18.822457 BFGS: 70 08:59:56 -391.269119 18.890503 BFGS: 71 08:59:56 -392.825201 18.975548 BFGS: 72 08:59:56 -394.594930 19.092143 BFGS: 73 08:59:57 -396.618023 19.254526 BFGS: 74 08:59:57 -398.770275 19.434468 BFGS: 75 08:59:57 -401.042565 19.670636 BFGS: 76 08:59:57 -403.442406 19.913278 BFGS: 77 08:59:58 -405.981736 20.197871 BFGS: 78 08:59:58 -408.667072 20.512123 BFGS: 79 08:59:59 -411.513406 20.874027 BFGS: 80 08:59:59 -414.525908 21.282978 BFGS: 81 08:59:59 -417.726637 21.726411 BFGS: 82 08:59:59 -421.098180 22.169012 BFGS: 83 09:00:00 -424.678412 22.702504 BFGS: 84 09:00:00 -428.412412 23.157149 BFGS: 85 09:00:00 -432.382041 23.763342 BFGS: 86 09:00:01 -436.389502 24.107110 BFGS: 87 09:00:01 -440.811619 24.622328 BFGS: 88 09:00:01 -445.525482 25.495901 BFGS: 89 09:00:01 -450.027868 25.924892 BFGS: 90 09:00:02 -454.394460 26.077530 BFGS: 91 09:00:02 -458.541147 25.921340 BFGS: 92 09:00:02 -462.346259 25.384514 BFGS: 93 09:00:02 -464.873962 24.705250 BFGS: 94 09:00:03 -466.508393 24.124995 BFGS: 95 09:00:03 -467.716142 23.659450 BFGS: 96 09:00:03 -468.727708 23.299504 BFGS: 97 09:00:03 -469.644573 23.014433 BFGS: 98 09:00:04 -470.513188 22.780949 BFGS: 99 09:00:04 -471.356475 22.582772 BFGS: 100 09:00:04 -472.186632 22.408316 BFGS: 101 09:00:05 -473.010516 22.248838 BFGS: 102 09:00:05 -473.832041 22.097131 BFGS: 103 09:00:05 -474.653200 21.946521 BFGS: 104 09:00:05 -475.474256 21.790065 BFGS: 105 09:00:06 -476.296347 21.625961 BFGS: 106 09:00:06 -477.120021 21.452274 BFGS: 107 09:00:06 -477.945498 21.266615 BFGS: 108 09:00:07 -478.773037 21.652158 BFGS: 109 09:00:07 -479.604005 22.844133 BFGS: 110 09:00:07 -480.445397 24.098630 BFGS: 111 09:00:08 -481.318954 25.331816 BFGS: 112 09:00:08 -482.220070 26.570423 BFGS: 113 09:00:08 -483.148566 27.838795 BFGS: 114 09:00:09 -484.114079 29.136450 BFGS: 115 09:00:09 -485.050661 30.261142 BFGS: 116 09:00:09 -485.986659 31.297350 BFGS: 117 09:00:09 -486.928115 32.240620 BFGS: 118 09:00:10 -487.872279 33.091302 BFGS: 119 09:00:10 -488.805317 33.889079 BFGS: 120 09:00:10 -489.673850 34.987532 BFGS: 121 09:00:11 -490.760890 35.213221 BFGS: 122 09:00:11 -491.893002 35.359119 BFGS: 123 09:00:11 -493.060062 35.455584 BFGS: 124 09:00:12 -494.259062 35.507849 BFGS: 125 09:00:12 -495.487986 35.520842 BFGS: 126 09:00:12 -496.745400 35.499338 BFGS: 127 09:00:13 -498.030257 35.447832 BFGS: 128 09:00:13 -499.342605 35.372643 BFGS: 129 09:00:13 -500.681312 35.275526 BFGS: 130 09:00:14 -502.047284 35.153928 BFGS: 131 09:00:14 -503.438536 35.016933 BFGS: 132 09:00:14 -504.856868 34.866388 BFGS: 133 09:00:14 -506.301204 34.707239 BFGS: 134 09:00:15 -507.773334 34.534369 BFGS: 135 09:00:15 -509.267909 34.359511 BFGS: 136 09:00:16 -510.789595 34.174632 BFGS: 137 09:00:16 -512.336833 34.004655 BFGS: 138 09:00:16 -513.909400 33.817100 BFGS: 139 09:00:17 -515.508535 33.627373 BFGS: 140 09:00:17 -517.132442 33.443657 BFGS: 141 09:00:17 -518.786712 33.250745 BFGS: 142 09:00:18 -520.467311 33.058705 BFGS: 143 09:00:18 -522.173634 32.875191 BFGS: 144 09:00:18 -523.908563 32.691384 BFGS: 145 09:00:18 -525.670238 32.512417 BFGS: 146 09:00:19 -527.459841 32.350793 BFGS: 147 09:00:19 -529.275238 32.185154 BFGS: 148 09:00:19 -531.120532 32.021158 BFGS: 149 09:00:20 -532.993734 31.863309 BFGS: 150 09:00:20 -534.895182 31.711725 BFGS: 151 09:00:21 -536.829917 31.566558 BFGS: 152 09:00:21 -538.792351 31.427860 BFGS: 153 09:00:21 -540.786794 31.291661 BFGS: 154 09:00:21 -542.812255 31.647886 BFGS: 155 09:00:21 -544.864700 32.072728 BFGS: 156 09:00:21 -546.948198 32.500796 BFGS: 157 09:00:21 -549.061619 32.931497 BFGS: 158 09:00:21 -551.205230 33.364726 BFGS: 159 09:00:21 -553.379199 33.800362 BFGS: 160 09:00:21 -555.583671 34.238296 BFGS: 161 09:00:22 -557.818757 34.678427 BFGS: 162 09:00:22 -560.086083 35.170485 BFGS: 163 09:00:22 -562.388754 35.665988 BFGS: 164 09:00:23 -564.722559 36.149832 BFGS: 165 09:00:23 -567.084178 36.608436 BFGS: 166 09:00:23 -569.477715 37.060446 BFGS: 167 09:00:23 -571.902868 37.571418 BFGS: 168 09:00:24 -574.354272 38.025299 BFGS: 169 09:00:24 -576.842908 38.482803 BFGS: 170 09:00:24 -579.361705 38.942290 BFGS: 171 09:00:25 -581.910828 39.403831 BFGS: 172 09:00:25 -584.490107 39.867446 BFGS: 173 09:00:26 -587.099373 40.333180 BFGS: 174 09:00:26 -589.738452 40.801098 BFGS: 175 09:00:26 -592.411629 41.391168 BFGS: 176 09:00:27 -595.123772 41.867014 BFGS: 177 09:00:27 -597.856973 42.343795 BFGS: 178 09:00:28 -600.619623 42.823366 BFGS: 179 09:00:28 -603.411380 43.305829 BFGS: 180 09:00:28 -606.234124 43.817452 BFGS: 181 09:00:29 -609.085458 44.306959 BFGS: 182 09:00:29 -611.967990 44.800219 BFGS: 183 09:00:29 -614.879285 45.296976 BFGS: 184 09:00:30 -617.819566 45.797485 BFGS: 185 09:00:30 -620.788961 46.301979 BFGS: 186 09:00:30 -623.787621 46.810686 BFGS: 187 09:00:31 -626.817528 47.355554 BFGS: 188 09:00:31 -629.880646 47.913849 BFGS: 189 09:00:31 -632.973607 48.494940 BFGS: 190 09:00:31 -636.108717 49.065442 BFGS: 191 09:00:32 -639.264527 49.600896 BFGS: 192 09:00:32 -642.455051 50.142750 BFGS: 193 09:00:32 -645.676691 50.690355 BFGS: 194 09:00:33 -648.931199 51.275580 BFGS: 195 09:00:33 -652.222140 51.836452 BFGS: 196 09:00:33 -655.541861 52.402740 BFGS: 197 09:00:34 -658.895089 52.975515 BFGS: 198 09:00:34 -662.281943 53.554796 BFGS: 199 09:00:34 -665.704400 54.210249 BFGS: 200 09:00:35 -669.155932 54.803829 BFGS: 201 09:00:35 -672.655084 55.433658 BFGS: 202 09:00:35 -676.197387 56.044851 BFGS: 203 09:00:36 -679.767902 56.660691 BFGS: 204 09:00:36 -683.376736 57.283524 BFGS: 205 09:00:37 -687.023344 57.913002 BFGS: 206 09:00:37 -690.709704 58.579249 BFGS: 207 09:00:37 -694.441675 59.223518 BFGS: 208 09:00:38 -698.207165 59.872430 BFGS: 209 09:00:38 -702.015380 60.540483 BFGS: 210 09:00:38 -705.880036 61.250088 BFGS: 211 09:00:39 -709.798174 61.923486 BFGS: 212 09:00:39 -713.731579 62.594696 BFGS: 213 09:00:39 -717.715642 63.272349 BFGS: 214 09:00:39 -721.744641 63.954105 BFGS: 215 09:00:40 -725.820938 64.639634 BFGS: 216 09:00:40 -729.945318 65.340487 BFGS: 217 09:00:40 -734.134894 66.067621 BFGS: 218 09:00:40 -738.364016 66.758628 BFGS: 219 09:00:41 -742.637776 67.447672 BFGS: 220 09:00:41 -746.964857 68.134907 BFGS: 221 09:00:41 -751.344627 68.817994 BFGS: 222 09:00:41 -755.778375 69.494666 BFGS: 223 09:00:42 -760.267481 70.162203 BFGS: 224 09:00:42 -764.816595 70.866569 BFGS: 225 09:00:42 -769.462711 71.537177 BFGS: 226 09:00:42 -774.150497 72.166775 BFGS: 227 09:00:43 -778.973368 72.785329 BFGS: 228 09:00:43 -783.991479 73.363655 BFGS: 229 09:00:43 -790.208404 73.677238 BFGS: 230 09:00:44 -795.114112 73.980183 BFGS: 231 09:00:44 -799.999290 74.288186 BFGS: 232 09:00:44 -804.860218 74.437581 BFGS: 233 09:00:44 -809.692000 74.429186 BFGS: 234 09:00:44 -814.487653 74.350593 BFGS: 235 09:00:45 -819.237777 74.107585 BFGS: 236 09:00:45 -823.935379 73.729483 BFGS: 237 09:00:45 -828.571737 73.275811 BFGS: 238 09:00:45 -833.140584 72.692962 BFGS: 239 09:00:45 -837.639208 71.905986 BFGS: 240 09:00:45 -842.061104 70.995529 BFGS: 241 09:00:45 -846.407147 69.939757 BFGS: 242 09:00:45 -850.671730 68.753680 BFGS: 243 09:00:45 -854.857759 67.511845 BFGS: 244 09:00:45 -858.967639 66.088177 BFGS: 245 09:00:45 -863.005903 64.586054 BFGS: 246 09:00:46 -866.979624 62.962941 BFGS: 247 09:00:46 -870.893642 61.255233 BFGS: 248 09:00:46 -874.758349 59.561736 BFGS: 249 09:00:46 -878.579170 57.737078 BFGS: 250 09:00:46 -882.367693 55.846901 BFGS: 251 09:00:46 -886.133597 53.999278 BFGS: 252 09:00:46 -889.884036 52.078526 BFGS: 253 09:00:46 -893.624783 50.109978 BFGS: 254 09:00:47 -897.364499 48.117906 BFGS: 255 09:00:47 -901.108923 46.085165 BFGS: 256 09:00:47 -904.865195 44.038777 BFGS: 257 09:00:48 -908.635159 41.902985 BFGS: 258 09:00:48 -912.428053 39.860121 BFGS: 259 09:00:48 -916.243501 37.747986 BFGS: 260 09:00:49 -920.085261 35.522962 BFGS: 261 09:00:49 -923.955637 33.263372 BFGS: 262 09:00:49 -927.858996 33.480769 BFGS: 263 09:00:50 -931.793481 35.546714 BFGS: 264 09:00:50 -935.761831 37.705811 BFGS: 265 09:00:50 -939.766240 39.959153 BFGS: 266 09:00:50 -943.807304 42.294479 BFGS: 267 09:00:50 -947.884937 44.703410 BFGS: 268 09:00:50 -951.998101 47.189611 BFGS: 269 09:00:50 -956.148319 49.750591 BFGS: 270 09:00:50 -960.335890 52.374861 BFGS: 271 09:00:50 -964.558340 55.080168 BFGS: 272 09:00:50 -968.820154 57.857230 BFGS: 273 09:00:50 -973.113054 60.706985 BFGS: 274 09:00:51 -977.441590 63.628889 BFGS: 275 09:00:51 -981.805309 66.611591 BFGS: 276 09:00:51 -986.199682 69.659093 BFGS: 277 09:00:51 -990.633246 72.775250 BFGS: 278 09:00:51 -995.097430 75.951400 BFGS: 279 09:00:51 -999.596899 79.209541 BFGS: 280 09:00:51 -1004.122919 82.511322 BFGS: 281 09:00:51 -1008.676259 85.866360 BFGS: 282 09:00:51 -1013.255053 89.271014 BFGS: 283 09:00:51 -1017.857123 92.730131 BFGS: 284 09:00:51 -1022.485798 96.213233 BFGS: 285 09:00:52 -1027.134677 99.731952 BFGS: 286 09:00:52 -1031.801687 103.277365 BFGS: 287 09:00:52 -1036.489968 106.833914 BFGS: 288 09:00:52 -1041.200187 110.392724 BFGS: 289 09:00:52 -1045.930093 113.947214 BFGS: 290 09:00:52 -1050.683518 117.460295 BFGS: 291 09:00:52 -1055.460301 120.945122 BFGS: 292 09:00:52 -1060.266483 124.351990 BFGS: 293 09:00:52 -1065.104471 127.676226 BFGS: 294 09:00:52 -1069.984941 130.878154 BFGS: 295 09:00:52 -1074.916142 133.933336 BFGS: 296 09:00:53 -1079.921630 136.795770 BFGS: 297 09:00:53 -1084.994644 139.449207 BFGS: 298 09:00:53 -1090.173322 149.097129 BFGS: 299 09:00:53 -1095.480634 159.354488 BFGS: 300 09:00:54 -1100.958434 169.800140 BFGS: 301 09:00:54 -1106.627028 180.843112 BFGS: 302 09:00:54 -1112.580967 192.003809 BFGS: 303 09:00:55 -1118.872036 203.318037 BFGS: 304 09:00:55 -1125.622568 214.617885 BFGS: 305 09:00:55 -1132.945215 225.757800 BFGS: 306 09:00:55 -1141.047104 236.490406 BFGS: 307 09:00:56 -1150.175830 246.385654 BFGS: 308 09:00:56 -1160.788160 254.741466 BFGS: 309 09:00:56 -1173.561415 260.526122 BFGS: 310 09:00:56 -1190.123004 260.455890 BFGS: 311 09:00:57 -1211.574738 247.256306 BFGS: 312 09:00:57 -1228.921941 218.081277 BFGS: 313 09:00:57 -1243.940267 175.226075 BFGS: 314 09:00:57 -1255.215939 128.406395 BFGS: 315 09:00:58 -1261.754029 90.481109 BFGS: 316 09:00:58 -1265.648864 57.900805 BFGS: 317 09:00:58 -1267.668534 29.405184 BFGS: 318 09:00:59 -1268.270807 28.825938 BFGS: 319 09:00:59 -1268.489090 29.007952 BFGS: 320 09:00:59 -1268.773430 28.588199 BFGS: 321 09:01:00 -1268.906485 27.951871 BFGS: 322 09:01:00 -1269.012228 27.097203 BFGS: 323 09:01:00 -1269.080823 26.519346 BFGS: 324 09:01:01 -1269.167880 25.803107 BFGS: 325 09:01:01 -1269.240966 25.384622 BFGS: 326 09:01:01 -1269.297363 25.667090 BFGS: 327 09:01:01 -1269.321429 26.261870 BFGS: 328 09:01:02 -1269.333714 26.401899 BFGS: 329 09:01:02 -1269.338577 26.372774 BFGS: 330 09:01:02 -1269.340420 26.318145 BFGS: 331 09:01:02 -1269.340660 26.294293 BFGS: 332 09:01:03 -1269.341254 26.210053 BFGS: 333 09:01:03 -1269.341815 26.146963 BFGS: 334 09:01:03 -1269.343801 25.985266 BFGS: 335 09:01:03 -1269.347961 25.790098 BFGS: 336 09:01:03 -1269.359175 25.747690 BFGS: 337 09:01:04 -1269.387313 25.658952 BFGS: 338 09:01:04 -1269.460994 25.494733 BFGS: 339 09:01:04 -1269.650791 25.098519 BFGS: 340 09:01:05 -1270.125799 24.204979 BFGS: 341 09:01:05 -1271.301384 22.243501 BFGS: 342 09:01:05 -1273.108648 19.593748 BFGS: 343 09:01:05 -1275.329930 18.033665 BFGS: 344 09:01:06 -1277.927644 16.123030 BFGS: 345 09:01:06 -1280.801132 14.525847 BFGS: 346 09:01:06 -1283.767480 12.840042 BFGS: 347 09:01:06 -1286.375829 9.009976 BFGS: 348 09:01:06 -1287.265281 3.081458 BFGS: 349 09:01:07 -1287.318492 1.230533 BFGS: 350 09:01:07 -1287.328525 0.057919 BFGS: 351 09:01:07 -1287.328578 0.021710 BFGS: 352 09:01:07 -1287.328586 0.003547 BFGS: 353 09:01:07 -1287.328586 0.001646 BFGS: 354 09:01:07 -1287.328586 0.000395 BFGS: 355 09:01:07 -1287.328586 0.000087 BFGS: 356 09:01:07 -1287.328586 0.000006 BFGS: 357 09:01:08 -1287.328586 0.000000 BFGS: 358 09:01:08 -1287.328586 0.000000 BFGS: 359 09:01:08 -1287.328586 0.000000 Minimization converged after 359 steps. Maximum force component: 4.803844720642152e-09 eV/Angstrom Maximum stress component: 1.2267702908592022e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.09398600e-01 7.90601400e-01 3.85920439e-01] [2.09398600e-01 4.18797200e-01 3.85920439e-01] [5.81202800e-01 7.90601400e-01 3.85920439e-01] [8.76065266e-01 1.23934734e-01 7.19253772e-01] [8.76065266e-01 7.52130533e-01 7.19253772e-01] [2.47869467e-01 1.23934734e-01 7.19253772e-01] [5.42731933e-01 4.57268067e-01 5.25871058e-02] [5.42731933e-01 8.54638663e-02 5.25871058e-02] [9.14536134e-01 4.57268067e-01 5.25871058e-02] [2.57503482e-16 1.43454153e-16 3.70958857e-01] [6.66666667e-01 3.33333333e-01 7.04292191e-01] [3.33333333e-01 6.66666667e-01 3.76255240e-02] [7.86981831e-01 2.13018169e-01 3.72093274e-01] [7.86981831e-01 5.73963662e-01 3.72093274e-01] [4.26036338e-01 2.13018169e-01 3.72093274e-01] [4.53648498e-01 5.46351502e-01 7.05426607e-01] [4.53648498e-01 9.07296996e-01 7.05426607e-01] [9.27030044e-02 5.46351502e-01 7.05426607e-01] [1.20315164e-01 8.79684836e-01 3.87599403e-02] [1.20315164e-01 2.40630329e-01 3.87599403e-02] [7.59369671e-01 8.79684836e-01 3.87599403e-02]] cellpar = Cell([[3.8536939985752285, -1.8548758554100497e-17, -1.6739106652662574e-16], [-1.9268469992876143, 3.337396901177828, -2.874793852796455e-16], [-6.828264030427565e-15, -1.9211151414679163e-14, 3.550247951780048]]) forces = [[-9.71418692e-10 5.60848843e-10 -1.70860836e-10] [ 3.12822422e-25 -1.12169769e-09 -1.70860836e-10] [ 9.71418692e-10 5.60848843e-10 -1.70860836e-10] [-9.71418692e-10 5.60848843e-10 -1.70860836e-10] [ 5.15835654e-25 -1.12169769e-09 -1.70860836e-10] [ 9.71418692e-10 5.60848843e-10 -1.70860836e-10] [-9.71418692e-10 5.60848843e-10 -1.70860836e-10] [ 5.12053732e-25 -1.12169769e-09 -1.70860836e-10] [ 9.71418692e-10 5.60848843e-10 -1.70860836e-10] [ 1.36349239e-24 3.83634854e-24 -7.08948797e-10] [ 1.36350725e-24 3.83634854e-24 -7.08948797e-10] [ 1.36344916e-24 3.83634854e-24 -7.08948797e-10] [-4.16025156e-09 2.40192236e-09 4.07175686e-10] [-6.99366050e-25 -4.80384472e-09 4.07175686e-10] [ 4.16025156e-09 2.40192236e-09 4.07175686e-10] [-4.16025156e-09 2.40192236e-09 4.07175686e-10] [-1.09782867e-24 -4.80384472e-09 4.07175686e-10] [ 4.16025156e-09 2.40192236e-09 4.07175686e-10] [-4.16025156e-09 2.40192236e-09 4.07175686e-10] [-6.99366050e-25 -4.80384472e-09 4.07175686e-10] [ 4.16025156e-09 2.40192236e-09 4.07175686e-10]] stress = [ 1.22677029e-09 1.22677029e-09 -2.49084865e-10 8.38893673e-24 2.96468187e-24 -5.96789130e-25] energy per atom = -61.30136122823298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0