element(s): ['B', 'O'] AFLOW prototype label: A6B_hR14_166_2h_c 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: ['5.3924321', '2.2841279', '0.37747337', '0.79887759', '0.32372595', '0.99766476', '0.66683042'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'O'] representative atom coordinates = [[0.15838388 0.84161612 0.64049371] [0.11027811 0.88972189 0.88738665] [0. 0. 0.37747337]] spacegroup = 166 cell = [[5.3924, 0, 0], [-2.6962, 4.6699553873672, 0], [0, 0, 12.317]] ========================================= Step Time Energy fmax BFGS: 0 15:50:44 -64.609553 28.119456 BFGS: 1 15:50:45 -85.566460 22.598988 BFGS: 2 15:50:45 -90.744199 20.933191 BFGS: 3 15:50:45 -95.671036 19.595341 BFGS: 4 15:50:46 -100.945548 18.763245 BFGS: 5 15:50:46 -105.352462 18.090440 BFGS: 6 15:50:47 -108.927785 17.420372 BFGS: 7 15:50:47 -112.232009 16.817731 BFGS: 8 15:50:48 -115.048350 16.318664 BFGS: 9 15:50:49 -117.505349 15.874588 BFGS: 10 15:50:49 -119.736555 15.545609 BFGS: 11 15:50:50 -121.849754 15.309595 BFGS: 12 15:50:50 -123.836927 15.061820 BFGS: 13 15:50:51 -125.775910 14.841372 BFGS: 14 15:50:51 -127.682769 14.642256 BFGS: 15 15:50:52 -129.559398 14.667251 BFGS: 16 15:50:52 -131.344655 14.470072 BFGS: 17 15:50:53 -133.110649 14.275755 BFGS: 18 15:50:53 -134.853402 14.065211 BFGS: 19 15:50:54 -136.561560 13.878135 BFGS: 20 15:50:55 -138.234548 13.694554 BFGS: 21 15:50:55 -139.866919 13.514234 BFGS: 22 15:50:55 -141.455035 13.336854 BFGS: 23 15:50:56 -142.997362 13.162062 BFGS: 24 15:50:56 -144.494191 12.989567 BFGS: 25 15:50:56 -145.947101 12.819177 BFGS: 26 15:50:57 -147.358421 12.650798 BFGS: 27 15:50:57 -148.730822 12.484419 BFGS: 28 15:50:58 -150.067027 12.320079 BFGS: 29 15:50:59 -151.369656 12.157849 BFGS: 30 15:50:59 -152.641139 11.997816 BFGS: 31 15:51:00 -153.883685 11.840071 BFGS: 32 15:51:00 -155.099279 11.684700 BFGS: 33 15:51:00 -156.289694 11.531783 BFGS: 34 15:51:01 -157.456513 11.381389 BFGS: 35 15:51:01 -158.601148 11.233579 BFGS: 36 15:51:02 -159.724861 11.088399 BFGS: 37 15:51:02 -160.828787 10.945887 BFGS: 38 15:51:03 -161.913949 10.806073 BFGS: 39 15:51:03 -162.981274 10.668975 BFGS: 40 15:51:04 -164.031605 10.534603 BFGS: 41 15:51:04 -165.065714 10.402962 BFGS: 42 15:51:05 -166.084310 10.274046 BFGS: 43 15:51:05 -167.088050 10.147847 BFGS: 44 15:51:06 -168.077542 10.024350 BFGS: 45 15:51:07 -169.053353 9.903535 BFGS: 46 15:51:07 -170.016016 9.785379 BFGS: 47 15:51:08 -170.966029 9.669855 BFGS: 48 15:51:08 -171.903865 9.556932 BFGS: 49 15:51:09 -172.829969 9.446580 BFGS: 50 15:51:09 -173.744768 9.338762 BFGS: 51 15:51:10 -174.648665 9.233445 BFGS: 52 15:51:10 -175.542046 9.130589 BFGS: 53 15:51:10 -176.425284 9.030158 BFGS: 54 15:51:11 -177.298735 8.932113 BFGS: 55 15:51:11 -178.162741 8.836414 BFGS: 56 15:51:11 -179.017637 8.743024 BFGS: 57 15:51:12 -179.863741 8.651902 BFGS: 58 15:51:13 -180.701368 8.563011 BFGS: 59 15:51:13 -181.530820 8.476313 BFGS: 60 15:51:14 -182.352392 8.391770 BFGS: 61 15:51:14 -183.166374 8.309346 BFGS: 62 15:51:15 -183.973048 8.229006 BFGS: 63 15:51:16 -184.772690 8.150714 BFGS: 64 15:51:16 -185.565572 8.074437 BFGS: 65 15:51:17 -186.351962 8.000144 BFGS: 66 15:51:17 -187.132123 7.927802 BFGS: 67 15:51:18 -187.906314 7.857382 BFGS: 68 15:51:19 -188.674793 7.788855 BFGS: 69 15:51:19 -189.437813 7.722193 BFGS: 70 15:51:20 -190.195626 7.657371 BFGS: 71 15:51:20 -190.948483 7.594362 BFGS: 72 15:51:21 -191.696630 7.533143 BFGS: 73 15:51:21 -192.440315 7.473690 BFGS: 74 15:51:22 -193.179781 7.415982 BFGS: 75 15:51:22 -193.915273 7.359997 BFGS: 76 15:51:23 -194.647031 7.305713 BFGS: 77 15:51:23 -195.375297 7.253111 BFGS: 78 15:51:24 -196.100308 7.202171 BFGS: 79 15:51:24 -196.822300 7.152873 BFGS: 80 15:51:25 -197.541509 7.105196 BFGS: 81 15:51:25 -198.258163 7.059122 BFGS: 82 15:51:25 -198.972491 7.014629 BFGS: 83 15:51:26 -199.684714 6.971696 BFGS: 84 15:51:26 -200.395052 6.930301 BFGS: 85 15:51:27 -201.103714 6.890420 BFGS: 86 15:51:27 -201.810906 6.852029 BFGS: 87 15:51:28 -202.516823 6.815102 BFGS: 88 15:51:28 -203.221652 6.779611 BFGS: 89 15:51:28 -203.925560 6.745213 BFGS: 90 15:51:29 -204.628374 6.712665 BFGS: 91 15:51:29 -205.330596 6.681259 BFGS: 92 15:51:30 -206.032380 6.651104 BFGS: 93 15:51:30 -206.733852 6.622208 BFGS: 94 15:51:31 -207.435119 6.594549 BFGS: 95 15:51:32 -208.136271 6.568093 BFGS: 96 15:51:32 -208.837382 6.542801 BFGS: 97 15:51:33 -209.538508 6.518631 BFGS: 98 15:51:33 -210.239689 6.495543 BFGS: 99 15:51:34 -210.940952 6.473496 BFGS: 100 15:51:34 -211.642306 6.452449 BFGS: 101 15:51:35 -212.343748 6.432365 BFGS: 102 15:51:35 -213.045263 6.413205 BFGS: 103 15:51:36 -213.746822 6.394937 BFGS: 104 15:51:36 -214.448391 6.377528 BFGS: 105 15:51:37 -215.149925 6.360951 BFGS: 106 15:51:37 -215.851376 6.345182 BFGS: 107 15:51:38 -216.552689 6.330204 BFGS: 108 15:51:38 -217.253813 6.316005 BFGS: 109 15:51:39 -217.954696 6.302578 BFGS: 110 15:51:39 -218.655288 6.289928 BFGS: 111 15:51:40 -219.355551 6.278065 BFGS: 112 15:51:41 -220.055454 6.267014 BFGS: 113 15:51:41 -220.754980 6.256810 BFGS: 114 15:51:42 -221.454130 6.247506 BFGS: 115 15:51:42 -222.152928 6.239172 BFGS: 116 15:51:43 -222.851422 6.231898 BFGS: 117 15:51:44 -223.549694 6.225803 BFGS: 118 15:51:44 -224.247862 6.221036 BFGS: 119 15:51:45 -224.946091 6.217783 BFGS: 120 15:51:45 -225.644598 6.216277 BFGS: 121 15:51:46 -226.343570 6.214300 BFGS: 122 15:51:47 -227.042965 6.217310 BFGS: 123 15:51:47 -227.743722 6.223166 BFGS: 124 15:51:48 -228.446803 6.232447 BFGS: 125 15:51:49 -229.153256 6.240882 BFGS: 126 15:51:49 -229.863730 6.259385 BFGS: 127 15:51:50 -230.582184 6.284478 BFGS: 128 15:51:50 -231.311670 6.318118 BFGS: 129 15:51:51 -232.056325 6.363308 BFGS: 130 15:51:52 -232.822137 6.425029 BFGS: 131 15:51:53 -233.618846 6.512623 BFGS: 132 15:51:53 -234.466052 6.647159 BFGS: 133 15:51:54 -235.421495 6.891369 BFGS: 134 15:51:54 -236.820228 7.404940 BFGS: 135 15:51:55 -237.322311 9.191755 BFGS: 136 15:51:55 -238.836631 7.242169 BFGS: 137 15:51:56 -239.954215 6.135402 BFGS: 138 15:51:56 -240.921016 5.505513 BFGS: 139 15:51:56 -241.807657 5.026668 BFGS: 140 15:51:57 -242.637060 4.577484 BFGS: 141 15:51:57 -243.420524 4.212242 BFGS: 142 15:51:58 -244.167579 4.139531 BFGS: 143 15:51:59 -244.887295 4.076766 BFGS: 144 15:51:59 -245.587750 4.025511 BFGS: 145 15:52:00 -246.276153 3.986922 BFGS: 146 15:52:01 -246.959299 3.963254 BFGS: 147 15:52:01 -247.644389 3.958825 BFGS: 148 15:52:02 -248.339953 3.979980 BFGS: 149 15:52:02 -249.071497 4.071287 BFGS: 150 15:52:03 -249.879862 4.272658 BFGS: 151 15:52:03 -250.824213 4.455595 BFGS: 152 15:52:03 -251.852317 4.832719 BFGS: 153 15:52:04 -252.773949 4.440165 BFGS: 154 15:52:04 -253.609348 4.008414 BFGS: 155 15:52:05 -254.477150 3.790373 BFGS: 156 15:52:05 -255.358358 3.631574 BFGS: 157 15:52:06 -256.264394 3.723983 BFGS: 158 15:52:06 -257.138019 3.746605 BFGS: 159 15:52:06 -257.997193 3.684315 BFGS: 160 15:52:07 -258.814332 3.382629 BFGS: 161 15:52:07 -259.544605 3.263422 BFGS: 162 15:52:08 -260.164703 3.131857 BFGS: 163 15:52:08 -260.749405 2.897465 BFGS: 164 15:52:08 -261.252080 2.582780 BFGS: 165 15:52:09 -261.677228 2.254636 BFGS: 166 15:52:09 -262.033350 1.925006 BFGS: 167 15:52:10 -262.330194 1.696907 BFGS: 168 15:52:10 -262.578146 1.662142 BFGS: 169 15:52:11 -262.763801 1.757306 BFGS: 170 15:52:12 -262.938344 1.847515 BFGS: 171 15:52:12 -263.079680 1.910518 BFGS: 172 15:52:12 -263.195133 1.954487 BFGS: 173 15:52:13 -263.312170 1.990076 BFGS: 174 15:52:13 -263.361271 1.996521 BFGS: 175 15:52:13 -263.457099 2.020082 BFGS: 176 15:52:13 -263.541794 2.027911 BFGS: 177 15:52:13 -263.621286 2.027636 BFGS: 178 15:52:13 -263.703401 2.023337 BFGS: 179 15:52:14 -263.769789 2.011779 BFGS: 180 15:52:15 -263.830762 1.999344 BFGS: 181 15:52:15 -263.906141 1.989299 BFGS: 182 15:52:15 -264.019139 2.009041 BFGS: 183 15:52:16 -264.091437 1.978339 BFGS: 184 15:52:16 -264.162998 1.953010 BFGS: 185 15:52:17 -264.222608 1.928824 BFGS: 186 15:52:17 -264.292726 1.909150 BFGS: 187 15:52:17 -264.362262 1.889329 BFGS: 188 15:52:18 -264.431276 1.869323 BFGS: 189 15:52:18 -264.499831 1.849128 BFGS: 190 15:52:19 -264.567999 1.828770 BFGS: 191 15:52:19 -264.635873 1.808309 BFGS: 192 15:52:20 -264.703588 1.787907 BFGS: 193 15:52:20 -264.771300 1.767015 BFGS: 194 15:52:21 -264.839495 1.746079 BFGS: 195 15:52:21 -264.908738 1.725492 BFGS: 196 15:52:22 -264.979666 1.705526 BFGS: 197 15:52:22 -265.013807 1.653311 BFGS: 198 15:52:23 -265.089964 1.650492 BFGS: 199 15:52:23 -265.170052 1.641627 BFGS: 200 15:52:24 -265.255431 1.629502 BFGS: 201 15:52:24 -265.347887 1.615625 BFGS: 202 15:52:25 -265.449999 1.600708 BFGS: 203 15:52:25 -265.565795 1.584978 BFGS: 204 15:52:26 -265.702094 1.568359 BFGS: 205 15:52:26 -265.871435 1.550684 BFGS: 206 15:52:27 -266.099062 1.532447 BFGS: 207 15:52:27 -266.398531 1.518474 BFGS: 208 15:52:28 -266.930398 1.745173 BFGS: 209 15:52:28 -267.730935 2.110277 BFGS: 210 15:52:28 -267.690763 4.814395 BFGS: 211 15:52:29 -268.223976 2.274019 BFGS: 212 15:52:29 -268.608327 4.123185 BFGS: 213 15:52:29 -268.911215 4.811207 BFGS: 214 15:52:30 -269.255013 5.181842 BFGS: 215 15:52:30 -269.559608 5.350534 BFGS: 216 15:52:31 -269.865257 5.443373 BFGS: 217 15:52:31 -270.171028 5.489718 BFGS: 218 15:52:31 -270.476283 5.505328 BFGS: 219 15:52:32 -270.778992 5.497198 BFGS: 220 15:52:32 -271.081309 5.470545 BFGS: 221 15:52:32 -271.382096 5.428359 BFGS: 222 15:52:33 -271.700658 5.389037 BFGS: 223 15:52:34 -271.998279 5.312183 BFGS: 224 15:52:34 -272.293865 5.223769 BFGS: 225 15:52:34 -272.598323 5.133387 BFGS: 226 15:52:35 -272.888932 5.024373 BFGS: 227 15:52:35 -273.186043 4.900496 BFGS: 228 15:52:36 -273.470044 4.752762 BFGS: 229 15:52:36 -273.763404 4.605690 BFGS: 230 15:52:36 -274.040560 4.430575 BFGS: 231 15:52:37 -274.313441 4.242472 BFGS: 232 15:52:37 -274.582531 4.042374 BFGS: 233 15:52:37 -274.847932 3.829864 BFGS: 234 15:52:38 -275.113344 3.608244 BFGS: 235 15:52:38 -275.372082 3.368894 BFGS: 236 15:52:38 -275.628130 3.117118 BFGS: 237 15:52:39 -275.882058 2.853446 BFGS: 238 15:52:39 -276.134473 2.753373 BFGS: 239 15:52:40 -276.385966 2.935299 BFGS: 240 15:52:40 -276.637034 3.174513 BFGS: 241 15:52:40 -276.889077 3.412875 BFGS: 242 15:52:41 -277.140168 3.654484 BFGS: 243 15:52:41 -277.391888 3.900414 BFGS: 244 15:52:41 -277.645262 4.157209 BFGS: 245 15:52:42 -277.902342 4.433087 BFGS: 246 15:52:42 -278.165801 4.738414 BFGS: 247 15:52:42 -278.432945 5.088222 BFGS: 248 15:52:43 -278.724181 5.565148 BFGS: 249 15:52:43 -278.997490 5.948935 BFGS: 250 15:52:44 -279.229533 6.401558 BFGS: 251 15:52:44 -279.452122 6.767290 BFGS: 252 15:52:44 -279.746816 7.093623 BFGS: 253 15:52:45 -280.003831 7.239328 BFGS: 254 15:52:45 -280.239093 7.312071 BFGS: 255 15:52:46 -280.465789 7.352876 BFGS: 256 15:52:46 -280.688462 7.376204 BFGS: 257 15:52:46 -280.909072 7.387867 BFGS: 258 15:52:47 -281.128568 7.390207 BFGS: 259 15:52:47 -281.347412 7.383976 BFGS: 260 15:52:47 -281.565801 7.369141 BFGS: 261 15:52:48 -281.783765 7.345290 BFGS: 262 15:52:48 -282.001214 7.311883 BFGS: 263 15:52:48 -282.217972 7.268426 BFGS: 264 15:52:48 -282.433802 7.214598 BFGS: 265 15:52:48 -282.648417 7.150341 BFGS: 266 15:52:48 -282.861531 7.076380 BFGS: 267 15:52:48 -283.072686 6.991730 BFGS: 268 15:52:48 -283.281722 6.898018 BFGS: 269 15:52:49 -283.488325 6.796135 BFGS: 270 15:52:49 -283.692213 6.687014 BFGS: 271 15:52:49 -283.893137 6.571575 BFGS: 272 15:52:49 -284.090876 6.450688 BFGS: 273 15:52:49 -284.285242 6.325151 BFGS: 274 15:52:50 -284.476076 6.195691 BFGS: 275 15:52:50 -284.663246 6.062965 BFGS: 276 15:52:50 -284.846648 5.927572 BFGS: 277 15:52:51 -285.026197 5.790053 BFGS: 278 15:52:51 -285.201833 5.650897 BFGS: 279 15:52:51 -285.373509 5.510545 BFGS: 280 15:52:51 -285.541196 5.369390 BFGS: 281 15:52:51 -285.704875 5.227780 BFGS: 282 15:52:52 -285.864537 5.086017 BFGS: 283 15:52:52 -286.020181 4.944363 BFGS: 284 15:52:52 -286.171808 4.803037 BFGS: 285 15:52:52 -286.319425 4.662222 BFGS: 286 15:52:52 -286.463041 4.522063 BFGS: 287 15:52:52 -286.602664 4.382676 BFGS: 288 15:52:52 -286.738304 4.244146 BFGS: 289 15:52:52 -286.869968 4.106532 BFGS: 290 15:52:52 -286.997663 3.969869 BFGS: 291 15:52:53 -287.121395 3.834173 BFGS: 292 15:52:53 -287.241164 3.699443 BFGS: 293 15:52:53 -287.356973 3.565659 BFGS: 294 15:52:53 -287.468819 3.432793 BFGS: 295 15:52:53 -287.576699 3.300801 BFGS: 296 15:52:54 -287.680605 3.169633 BFGS: 297 15:52:54 -287.780528 3.039229 BFGS: 298 15:52:54 -287.876458 2.909523 BFGS: 299 15:52:54 -287.968381 2.780443 BFGS: 300 15:52:55 -288.056281 2.651912 BFGS: 301 15:52:55 -288.140141 2.523850 BFGS: 302 15:52:55 -288.219940 2.396172 BFGS: 303 15:52:56 -288.295658 2.268788 BFGS: 304 15:52:56 -288.367270 2.141606 BFGS: 305 15:52:56 -288.434752 2.014531 BFGS: 306 15:52:56 -288.498075 1.887461 BFGS: 307 15:52:56 -288.557211 1.760289 BFGS: 308 15:52:57 -288.612128 1.632900 BFGS: 309 15:52:57 -288.662793 1.505172 BFGS: 310 15:52:57 -288.709170 1.376965 BFGS: 311 15:52:57 -288.751221 1.248125 BFGS: 312 15:52:58 -288.788904 1.118468 BFGS: 313 15:52:58 -288.822173 0.987772 BFGS: 314 15:52:58 -288.850979 0.855754 BFGS: 315 15:52:58 -288.875266 0.746955 BFGS: 316 15:52:59 -288.894973 0.647465 BFGS: 317 15:52:59 -288.910029 0.544276 BFGS: 318 15:52:59 -288.920361 0.435440 BFGS: 319 15:52:59 -288.925929 0.338658 BFGS: 320 15:53:00 -288.927432 0.290018 BFGS: 321 15:53:00 -288.929647 0.230696 BFGS: 322 15:53:00 -288.934685 0.131102 BFGS: 323 15:53:01 -288.940774 0.144931 BFGS: 324 15:53:01 -288.944801 0.145682 BFGS: 325 15:53:01 -288.947249 0.134499 BFGS: 326 15:53:01 -288.948247 0.110052 BFGS: 327 15:53:02 -288.949169 0.095709 BFGS: 328 15:53:02 -288.950118 0.110077 BFGS: 329 15:53:02 -288.950690 0.110974 BFGS: 330 15:53:03 -288.950973 0.082384 BFGS: 331 15:53:03 -288.951167 0.041579 BFGS: 332 15:53:03 -288.951323 0.020110 BFGS: 333 15:53:03 -288.951396 0.017929 BFGS: 334 15:53:04 -288.951414 0.011059 BFGS: 335 15:53:04 -288.951417 0.003611 BFGS: 336 15:53:04 -288.951418 0.002075 BFGS: 337 15:53:05 -288.951418 0.002129 BFGS: 338 15:53:05 -288.951418 0.002025 BFGS: 339 15:53:05 -288.951419 0.001599 BFGS: 340 15:53:06 -288.951419 0.001192 BFGS: 341 15:53:06 -288.951419 0.000533 BFGS: 342 15:53:06 -288.951419 0.000180 BFGS: 343 15:53:06 -288.951419 0.000063 BFGS: 344 15:53:07 -288.951419 0.000028 BFGS: 345 15:53:07 -288.951419 0.000002 BFGS: 346 15:53:07 -288.951419 0.000000 BFGS: 347 15:53:08 -288.951419 0.000000 Minimization converged after 347 steps. Maximum force component: 3.4887547596023404e-09 eV/Angstrom Maximum stress component: 1.0542881670304371e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.54569874e-01 8.45430126e-01 6.40554558e-01] [1.54569874e-01 3.09139748e-01 6.40554558e-01] [6.90860252e-01 8.45430126e-01 6.40554558e-01] [8.45430126e-01 1.54569874e-01 3.59445442e-01] [3.09139748e-01 1.54569874e-01 3.59445442e-01] [8.45430126e-01 6.90860252e-01 3.59445442e-01] [8.21236541e-01 1.78763459e-01 9.73887892e-01] [8.21236541e-01 6.42473081e-01 9.73887892e-01] [3.57526919e-01 1.78763459e-01 9.73887892e-01] [5.12096793e-01 4.87903207e-01 6.92778775e-01] [9.75806415e-01 4.87903207e-01 6.92778775e-01] [5.12096793e-01 2.41935855e-02 6.92778775e-01] [4.87903207e-01 5.12096793e-01 3.07221225e-01] [4.87903207e-01 9.75806415e-01 3.07221225e-01] [2.41935855e-02 5.12096793e-01 3.07221225e-01] [1.78763459e-01 8.21236541e-01 2.61121084e-02] [6.42473081e-01 8.21236541e-01 2.61121084e-02] [1.78763459e-01 3.57526919e-01 2.61121084e-02] [1.10569746e-01 8.89430254e-01 8.89009167e-01] [1.10569746e-01 2.21139491e-01 8.89009167e-01] [7.78860509e-01 8.89430254e-01 8.89009167e-01] [8.89430254e-01 1.10569746e-01 1.10990833e-01] [2.21139491e-01 1.10569746e-01 1.10990833e-01] [8.89430254e-01 7.78860509e-01 1.10990833e-01] [7.77236412e-01 2.22763588e-01 2.22342500e-01] [7.77236412e-01 5.54472825e-01 2.22342500e-01] [4.45527175e-01 2.22763588e-01 2.22342500e-01] [5.56096921e-01 4.43903079e-01 4.44324166e-01] [8.87806158e-01 4.43903079e-01 4.44324166e-01] [5.56096921e-01 1.12193842e-01 4.44324166e-01] [4.43903079e-01 5.56096921e-01 5.55675834e-01] [4.43903079e-01 8.87806158e-01 5.55675834e-01] [1.12193842e-01 5.56096921e-01 5.55675834e-01] [2.22763588e-01 7.77236412e-01 7.77657500e-01] [5.54472825e-01 7.77236412e-01 7.77657500e-01] [2.22763588e-01 4.45527175e-01 7.77657500e-01] [1.00000000e+00 0.00000000e+00 3.67957474e-01] [1.00000000e+00 1.30990772e-16 6.32042526e-01] [6.66666667e-01 3.33333333e-01 7.01290807e-01] [6.66666667e-01 3.33333333e-01 9.65375860e-01] [3.33333333e-01 6.66666667e-01 3.46241403e-02] [3.33333333e-01 6.66666667e-01 2.98709193e-01]] cellpar = Cell([[6.535454345934227, 2.811266306081147e-17, 1.2416576089258296e-17], [-3.2677271729671133, 5.659869488852454, -6.475754549743082e-18], [2.8638856219145664e-17, 5.292864699337152e-16, 14.506513302966663]]) forces = [[ 1.32621825e-09 -7.65692464e-10 9.99028659e-10] [-7.53097174e-27 1.53138493e-09 9.99028659e-10] [-1.32621825e-09 -7.65692464e-10 9.99028659e-10] [-1.32621825e-09 7.65692464e-10 -9.99028659e-10] [ 1.32621825e-09 7.65692464e-10 -9.99028659e-10] [ 7.53097174e-27 -1.53138493e-09 -9.99028659e-10] [ 1.32621825e-09 -7.65692464e-10 9.99028659e-10] [ 1.99264181e-25 1.53138493e-09 9.99028659e-10] [-1.32621825e-09 -7.65692464e-10 9.99028659e-10] [-1.32621825e-09 7.65692464e-10 -9.99028659e-10] [ 1.32621825e-09 7.65692464e-10 -9.99028659e-10] [ 1.76468507e-25 -1.53138493e-09 -9.99028659e-10] [ 1.32621825e-09 -7.65692464e-10 9.99028659e-10] [-1.76468507e-25 1.53138493e-09 9.99028659e-10] [-1.32621825e-09 -7.65692464e-10 9.99028659e-10] [-1.32621825e-09 7.65692464e-10 -9.99028659e-10] [ 1.32621825e-09 7.65692464e-10 -9.99028659e-10] [ 3.45406042e-25 -1.53138493e-09 -9.99028659e-10] [ 3.02135025e-09 -1.74437738e-09 -2.35604941e-12] [ 8.30391804e-25 3.48875476e-09 -2.35604941e-12] [-3.02135025e-09 -1.74437738e-09 -2.35604941e-12] [-3.02135025e-09 1.74437738e-09 2.35604941e-12] [ 3.02135025e-09 1.74437738e-09 2.35604941e-12] [ 1.83233408e-25 -3.48875476e-09 2.35604941e-12] [ 3.02135025e-09 -1.74437738e-09 -2.35604941e-12] [-5.21108478e-25 3.48875476e-09 -2.35604941e-12] [-3.02135025e-09 -1.74437738e-09 -2.35604941e-12] [-3.02135025e-09 1.74437738e-09 2.35604941e-12] [ 3.02135025e-09 1.74437738e-09 2.35604941e-12] [-1.54641663e-25 -3.48875476e-09 2.35604941e-12] [ 3.02135025e-09 -1.74437738e-09 -2.35604941e-12] [ 1.54641663e-25 3.48875476e-09 -2.35604941e-12] [-3.02135025e-09 -1.74437738e-09 -2.35604941e-12] [-3.02135025e-09 1.74437738e-09 2.35604941e-12] [ 3.02135025e-09 1.74437738e-09 2.35604941e-12] [-4.92516733e-25 -3.48875476e-09 2.35604941e-12] [-1.90035351e-27 -3.53792684e-26 -9.69554833e-10] [ 1.91410168e-27 3.53752997e-26 9.69554833e-10] [-1.91209674e-27 -3.53752997e-26 -9.69554833e-10] [ 1.90865969e-27 3.53767879e-26 9.69554833e-10] [-1.89577078e-27 -3.53752997e-26 -9.69554833e-10] [ 1.90722759e-27 3.53792684e-26 9.69554833e-10]] stress = [-1.05428817e-10 -1.05428817e-10 -3.77343845e-11 -5.27106759e-29 -1.07034491e-27 1.57092009e-26] energy per atom = -6.84750305982246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0