element(s): ['La', 'O'] AFLOW prototype label: A2B3_mC30_12_3i_a4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9492', '0.25647526', '0.62460199', '79.733', '0.86556681', '0.49129189', '0.80956881', '0.13828877', '0.53336563', '0.18804872', '0.37101', '0.28680438', '0.67577124', '0.025173993', '0.70076928', '0.37225627', '0.02562294', '0.3437677'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['La', 'La', 'La', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.13443319 0. 0.50870811] [0.19043119 0. 0.86171123] [0.46663437 0. 0.81195128] [0. 0. 0. ] [0.62899 0. 0.71319562] [0.32422876 0. 0.97482601] [0.29923072 0. 0.62774373] [0.97437706 0. 0.6562323 ]] spacegroup = 12 cell = [[14.9492, 0, 0], [0, 3.8341, 0], [1.6642384124852, 0, 9.1877898210837]] ========================================= Step Time Energy fmax BFGS: 0 14:50:00 -403.635575 57.064506 BFGS: 1 14:50:00 -423.481156 56.118934 BFGS: 2 14:50:00 -433.984124 52.700056 BFGS: 3 14:50:00 -442.337052 49.978193 BFGS: 4 14:50:01 -450.384828 47.609423 BFGS: 5 14:50:01 -458.733574 44.440908 BFGS: 6 14:50:01 -467.918682 41.608515 BFGS: 7 14:50:01 -477.039044 38.517289 BFGS: 8 14:50:01 -486.034712 35.407991 BFGS: 9 14:50:01 -494.187908 32.532842 BFGS: 10 14:50:01 -501.199476 29.866935 BFGS: 11 14:50:01 -507.127215 27.860595 BFGS: 12 14:50:01 -512.526665 25.759250 BFGS: 13 14:50:01 -517.225114 24.041384 BFGS: 14 14:50:01 -521.799224 22.243724 BFGS: 15 14:50:02 -526.196047 20.538558 BFGS: 16 14:50:02 -530.371399 18.884886 BFGS: 17 14:50:03 -534.149975 17.371654 BFGS: 18 14:50:03 -537.666298 15.938710 BFGS: 19 14:50:03 -540.992484 14.550119 BFGS: 20 14:50:03 -544.170157 13.176782 BFGS: 21 14:50:04 -547.210180 11.801287 BFGS: 22 14:50:04 -549.773331 10.933828 BFGS: 23 14:50:04 -551.935697 10.323734 BFGS: 24 14:50:04 -553.779094 9.778988 BFGS: 25 14:50:05 -555.365659 9.285287 BFGS: 26 14:50:05 -556.747468 8.843655 BFGS: 27 14:50:05 -557.968353 8.454608 BFGS: 28 14:50:06 -559.064277 8.103428 BFGS: 29 14:50:06 -560.066552 7.793334 BFGS: 30 14:50:06 -560.998219 7.509468 BFGS: 31 14:50:06 -561.879781 7.249478 BFGS: 32 14:50:06 -562.726488 7.008101 BFGS: 33 14:50:06 -563.550128 6.781096 BFGS: 34 14:50:07 -564.360246 6.563864 BFGS: 35 14:50:07 -565.163989 6.358307 BFGS: 36 14:50:07 -565.964447 6.159491 BFGS: 37 14:50:07 -566.764192 5.957969 BFGS: 38 14:50:07 -567.566699 5.764796 BFGS: 39 14:50:07 -568.372286 5.563700 BFGS: 40 14:50:08 -569.181806 5.361756 BFGS: 41 14:50:08 -569.995859 5.157758 BFGS: 42 14:50:08 -570.812832 4.949506 BFGS: 43 14:50:08 -571.631332 4.741715 BFGS: 44 14:50:08 -572.451352 4.527322 BFGS: 45 14:50:09 -573.274142 4.782697 BFGS: 46 14:50:09 -574.097949 5.281039 BFGS: 47 14:50:09 -574.921958 5.778334 BFGS: 48 14:50:09 -575.746233 6.276352 BFGS: 49 14:50:09 -576.570971 6.775629 BFGS: 50 14:50:10 -577.396026 7.271976 BFGS: 51 14:50:10 -578.221186 7.768422 BFGS: 52 14:50:10 -579.047167 8.264378 BFGS: 53 14:50:10 -579.875293 8.761953 BFGS: 54 14:50:10 -580.708188 9.263051 BFGS: 55 14:50:10 -581.550817 9.774574 BFGS: 56 14:50:10 -582.411473 10.295498 BFGS: 57 14:50:10 -583.303545 10.837922 BFGS: 58 14:50:10 -584.248817 11.405994 BFGS: 59 14:50:10 -585.284325 12.017700 BFGS: 60 14:50:11 -586.469473 12.690761 BFGS: 61 14:50:11 -587.899075 13.434642 BFGS: 62 14:50:11 -589.718102 14.267500 BFGS: 63 14:50:11 -592.090265 15.143593 BFGS: 64 14:50:11 -595.001227 15.832035 BFGS: 65 14:50:11 -597.378895 15.729904 BFGS: 66 14:50:11 -598.371627 15.520196 BFGS: 67 14:50:11 -599.126369 15.590080 BFGS: 68 14:50:11 -599.840687 15.694792 BFGS: 69 14:50:11 -600.542090 15.868446 BFGS: 70 14:50:11 -601.250831 16.047118 BFGS: 71 14:50:11 -601.976514 16.240352 BFGS: 72 14:50:11 -602.808742 16.456123 BFGS: 73 14:50:11 -603.891469 16.770748 BFGS: 74 14:50:11 -605.317745 17.008279 BFGS: 75 14:50:11 -606.436427 16.879989 BFGS: 76 14:50:11 -606.896087 16.760186 BFGS: 77 14:50:11 -607.289131 16.827879 BFGS: 78 14:50:11 -607.630665 16.836441 BFGS: 79 14:50:11 -607.945995 16.847627 BFGS: 80 14:50:11 -608.235597 16.823874 BFGS: 81 14:50:11 -608.506749 16.800619 BFGS: 82 14:50:11 -608.759370 16.760685 BFGS: 83 14:50:11 -608.997154 16.721972 BFGS: 84 14:50:12 -609.221170 16.675366 BFGS: 85 14:50:12 -609.433588 16.624662 BFGS: 86 14:50:12 -609.635024 16.566601 BFGS: 87 14:50:12 -609.822370 16.504911 BFGS: 88 14:50:12 -609.994822 16.436755 BFGS: 89 14:50:12 -610.154248 16.368641 BFGS: 90 14:50:12 -610.302523 16.293015 BFGS: 91 14:50:12 -610.441240 16.215054 BFGS: 92 14:50:13 -610.571582 16.130282 BFGS: 93 14:50:13 -610.695153 16.037521 BFGS: 94 14:50:13 -610.813396 15.939026 BFGS: 95 14:50:13 -610.927594 15.832873 BFGS: 96 14:50:13 -611.038990 15.717125 BFGS: 97 14:50:13 -611.149157 15.594471 BFGS: 98 14:50:14 -611.259491 15.467387 BFGS: 99 14:50:14 -611.371206 15.327766 BFGS: 100 14:50:14 -611.485816 15.181886 BFGS: 101 14:50:14 -611.604481 15.027902 BFGS: 102 14:50:14 -611.728665 14.869071 BFGS: 103 14:50:14 -611.858761 14.704783 BFGS: 104 14:50:15 -611.996100 14.531509 BFGS: 105 14:50:15 -612.141713 14.350178 BFGS: 106 14:50:15 -612.296815 14.168376 BFGS: 107 14:50:15 -612.461071 13.981963 BFGS: 108 14:50:15 -612.635427 13.790634 BFGS: 109 14:50:15 -612.820154 13.597211 BFGS: 110 14:50:16 -613.014812 13.396957 BFGS: 111 14:50:16 -613.220451 13.197303 BFGS: 112 14:50:16 -613.436112 12.993643 BFGS: 113 14:50:16 -613.662185 12.787956 BFGS: 114 14:50:16 -613.898280 12.585083 BFGS: 115 14:50:16 -614.143275 12.383924 BFGS: 116 14:50:17 -614.396416 12.190900 BFGS: 117 14:50:17 -614.656492 11.986440 BFGS: 118 14:50:17 -614.923651 11.785301 BFGS: 119 14:50:17 -615.197214 11.591822 BFGS: 120 14:50:17 -615.474904 11.396574 BFGS: 121 14:50:17 -615.756932 11.204926 BFGS: 122 14:50:18 -616.042097 11.018805 BFGS: 123 14:50:18 -616.328654 10.830610 BFGS: 124 14:50:18 -616.616943 10.658747 BFGS: 125 14:50:18 -616.903253 10.476682 BFGS: 126 14:50:19 -617.189886 10.297968 BFGS: 127 14:50:19 -617.476156 10.123601 BFGS: 128 14:50:19 -617.761269 9.950325 BFGS: 129 14:50:19 -618.044372 9.779970 BFGS: 130 14:50:19 -618.325675 9.618073 BFGS: 131 14:50:19 -618.603621 9.482728 BFGS: 132 14:50:20 -618.879131 9.487378 BFGS: 133 14:50:20 -619.151761 9.484217 BFGS: 134 14:50:20 -619.420275 9.482272 BFGS: 135 14:50:20 -619.685911 9.476018 BFGS: 136 14:50:21 -619.948134 9.467463 BFGS: 137 14:50:21 -620.207650 9.455827 BFGS: 138 14:50:21 -620.463172 9.444451 BFGS: 139 14:50:21 -620.715301 9.434793 BFGS: 140 14:50:21 -620.964754 9.421909 BFGS: 141 14:50:22 -621.211277 9.408115 BFGS: 142 14:50:22 -621.455824 9.392677 BFGS: 143 14:50:22 -621.698477 9.379150 BFGS: 144 14:50:22 -621.938976 9.365161 BFGS: 145 14:50:22 -622.177954 9.352090 BFGS: 146 14:50:22 -622.416242 9.341313 BFGS: 147 14:50:22 -622.654360 9.330880 BFGS: 148 14:50:22 -622.892925 9.334385 BFGS: 149 14:50:23 -623.139243 9.351641 BFGS: 150 14:50:23 -623.403041 9.383673 BFGS: 151 14:50:23 -623.697773 9.438494 BFGS: 152 14:50:23 -624.043237 9.521025 BFGS: 153 14:50:23 -624.455782 9.597935 BFGS: 154 14:50:23 -624.939157 9.583707 BFGS: 155 14:50:23 -625.449809 9.418781 BFGS: 156 14:50:24 -625.967197 9.135139 BFGS: 157 14:50:24 -626.482192 8.760575 BFGS: 158 14:50:24 -627.003016 8.304692 BFGS: 159 14:50:24 -627.496619 7.790468 BFGS: 160 14:50:24 -627.964468 7.235387 BFGS: 161 14:50:24 -628.401991 6.631604 BFGS: 162 14:50:24 -628.816224 5.994332 BFGS: 163 14:50:25 -629.204714 5.321298 BFGS: 164 14:50:25 -629.578388 4.618480 BFGS: 165 14:50:25 -629.936164 3.886431 BFGS: 166 14:50:25 -630.287813 3.588214 BFGS: 167 14:50:26 -630.630609 3.844946 BFGS: 168 14:50:26 -630.972022 3.992279 BFGS: 169 14:50:26 -631.303922 4.039068 BFGS: 170 14:50:26 -631.630139 3.965778 BFGS: 171 14:50:26 -631.917956 3.807462 BFGS: 172 14:50:26 -632.157070 3.584191 BFGS: 173 14:50:26 -632.367576 3.328777 BFGS: 174 14:50:26 -632.554664 3.044741 BFGS: 175 14:50:26 -632.725317 2.744586 BFGS: 176 14:50:27 -632.880077 2.437684 BFGS: 177 14:50:27 -633.021626 2.127330 BFGS: 178 14:50:27 -633.149283 1.822223 BFGS: 179 14:50:27 -633.264057 1.523822 BFGS: 180 14:50:27 -633.365071 1.246772 BFGS: 181 14:50:28 -633.452304 0.989307 BFGS: 182 14:50:28 -633.524886 0.789463 BFGS: 183 14:50:28 -633.582463 0.620780 BFGS: 184 14:50:28 -633.623924 0.510461 BFGS: 185 14:50:28 -633.643725 0.381875 BFGS: 186 14:50:28 -633.664999 0.387499 BFGS: 187 14:50:29 -633.679164 0.362390 BFGS: 188 14:50:29 -633.695223 0.406586 BFGS: 189 14:50:29 -633.705552 0.464049 BFGS: 190 14:50:29 -633.738402 0.585431 BFGS: 191 14:50:29 -633.764952 0.685925 BFGS: 192 14:50:29 -633.789382 0.805410 BFGS: 193 14:50:29 -633.813688 0.761535 BFGS: 194 14:50:30 -633.837738 0.621294 BFGS: 195 14:50:30 -633.860081 0.559526 BFGS: 196 14:50:30 -633.877109 0.462250 BFGS: 197 14:50:30 -633.891099 0.555273 BFGS: 198 14:50:31 -633.908745 0.649628 BFGS: 199 14:50:31 -633.935265 0.875605 BFGS: 200 14:50:31 -633.967777 1.114954 BFGS: 201 14:50:31 -634.006578 1.301960 BFGS: 202 14:50:31 -634.045463 1.461161 BFGS: 203 14:50:32 -634.089133 1.611138 BFGS: 204 14:50:32 -634.135323 1.746331 BFGS: 205 14:50:32 -634.184716 1.871038 BFGS: 206 14:50:33 -634.236835 2.070688 BFGS: 207 14:50:33 -634.292358 2.278356 BFGS: 208 14:50:33 -634.350784 2.484214 BFGS: 209 14:50:33 -634.413197 2.695859 BFGS: 210 14:50:34 -634.478388 2.901710 BFGS: 211 14:50:34 -634.550070 3.129644 BFGS: 212 14:50:34 -634.620507 3.324919 BFGS: 213 14:50:34 -634.699639 3.550265 BFGS: 214 14:50:35 -634.779959 3.750468 BFGS: 215 14:50:35 -634.858537 3.921827 BFGS: 216 14:50:35 -634.943492 4.071652 BFGS: 217 14:50:36 -635.020150 4.178452 BFGS: 218 14:50:36 -635.108585 4.239509 BFGS: 219 14:50:36 -635.189974 4.270769 BFGS: 220 14:50:36 -635.287112 4.237578 BFGS: 221 14:50:37 -635.379761 4.172556 BFGS: 222 14:50:37 -635.491790 4.020600 BFGS: 223 14:50:37 -635.598036 3.838418 BFGS: 224 14:50:37 -635.732766 3.520353 BFGS: 225 14:50:38 -635.855193 3.189084 BFGS: 226 14:50:38 -636.018688 2.633854 BFGS: 227 14:50:38 -636.163904 2.268648 BFGS: 228 14:50:38 -636.332248 2.301965 BFGS: 229 14:50:39 -636.499593 2.281932 BFGS: 230 14:50:39 -636.651043 3.194555 BFGS: 231 14:50:39 -636.814659 3.666542 BFGS: 232 14:50:39 -636.974384 4.468828 BFGS: 233 14:50:39 -637.146883 5.024208 BFGS: 234 14:50:39 -637.321836 5.670438 BFGS: 235 14:50:39 -637.506825 6.213692 BFGS: 236 14:50:39 -637.696648 6.767031 BFGS: 237 14:50:39 -637.892548 7.261103 BFGS: 238 14:50:40 -638.093146 7.729395 BFGS: 239 14:50:40 -638.299758 8.152925 BFGS: 240 14:50:40 -638.510821 8.549625 BFGS: 241 14:50:40 -638.725248 8.906312 BFGS: 242 14:50:40 -638.944196 9.227548 BFGS: 243 14:50:40 -639.163932 9.520827 BFGS: 244 14:50:40 -639.390591 9.763265 BFGS: 245 14:50:41 -639.616349 10.005452 BFGS: 246 14:50:41 -639.852872 10.166611 BFGS: 247 14:50:41 -640.082311 10.376736 BFGS: 248 14:50:41 -640.330093 10.459181 BFGS: 249 14:50:41 -640.562651 10.632213 BFGS: 250 14:50:41 -640.817823 10.673107 BFGS: 251 14:50:41 -641.063371 10.780662 BFGS: 252 14:50:41 -641.327649 10.799035 BFGS: 253 14:50:41 -641.589114 10.841282 BFGS: 254 14:50:42 -641.867452 10.827008 BFGS: 255 14:50:42 -642.145179 10.828292 BFGS: 256 14:50:42 -642.434507 10.793519 BFGS: 257 14:50:42 -642.729464 10.750542 BFGS: 258 14:50:42 -643.037150 10.682693 BFGS: 259 14:50:42 -643.352646 10.606008 BFGS: 260 14:50:42 -643.678040 10.512709 BFGS: 261 14:50:42 -644.010816 10.407810 BFGS: 262 14:50:43 -644.357169 10.284033 BFGS: 263 14:50:43 -644.712759 10.148697 BFGS: 264 14:50:43 -645.082292 9.999001 BFGS: 265 14:50:43 -645.463445 9.837786 BFGS: 266 14:50:43 -645.859074 9.659257 BFGS: 267 14:50:43 -646.266024 9.473703 BFGS: 268 14:50:43 -646.691370 9.261414 BFGS: 269 14:50:44 -647.119889 9.059743 BFGS: 270 14:50:44 -647.581443 8.796803 BFGS: 271 14:50:44 -648.045130 8.570985 BFGS: 272 14:50:44 -648.546522 8.255552 BFGS: 273 14:50:44 -649.038651 8.033389 BFGS: 274 14:50:45 -649.605449 7.607649 BFGS: 275 14:50:45 -650.116949 7.396181 BFGS: 276 14:50:45 -650.671438 6.895514 BFGS: 277 14:50:45 -651.155336 6.700302 BFGS: 278 14:50:45 -651.672346 6.204557 BFGS: 279 14:50:46 -652.140160 5.955066 BFGS: 280 14:50:46 -652.616722 5.498839 BFGS: 281 14:50:46 -653.058998 5.202897 BFGS: 282 14:50:46 -653.499202 4.846818 BFGS: 283 14:50:46 -653.907700 4.574867 BFGS: 284 14:50:47 -654.308487 4.311104 BFGS: 285 14:50:47 -654.673623 4.017781 BFGS: 286 14:50:47 -655.031293 3.723516 BFGS: 287 14:50:47 -655.341912 3.394611 BFGS: 288 14:50:48 -655.648488 3.065219 BFGS: 289 14:50:48 -655.891429 2.682423 BFGS: 290 14:50:49 -656.134591 2.312782 BFGS: 291 14:50:49 -656.304149 1.859090 BFGS: 292 14:50:49 -656.460227 1.430675 BFGS: 293 14:50:50 -656.558407 0.994516 BFGS: 294 14:50:50 -656.627819 1.299872 BFGS: 295 14:50:50 -656.677452 1.352434 BFGS: 296 14:50:50 -656.740783 1.268153 BFGS: 297 14:50:51 -656.800647 1.150379 BFGS: 298 14:50:51 -656.854786 1.049966 BFGS: 299 14:50:51 -656.902325 0.929447 BFGS: 300 14:50:51 -656.944328 0.868645 BFGS: 301 14:50:51 -656.982492 0.869831 BFGS: 302 14:50:52 -657.018454 0.842383 BFGS: 303 14:50:52 -657.052909 0.767868 BFGS: 304 14:50:52 -657.086064 0.730992 BFGS: 305 14:50:52 -657.116950 0.641076 BFGS: 306 14:50:52 -657.140400 0.466912 BFGS: 307 14:50:52 -657.150416 0.355743 BFGS: 308 14:50:52 -657.158254 0.263944 BFGS: 309 14:50:53 -657.161539 0.256481 BFGS: 310 14:50:53 -657.165258 0.226160 BFGS: 311 14:50:53 -657.170102 0.211376 BFGS: 312 14:50:53 -657.175378 0.340731 BFGS: 313 14:50:53 -657.181377 0.419420 BFGS: 314 14:50:54 -657.188669 0.422159 BFGS: 315 14:50:54 -657.198350 0.343256 BFGS: 316 14:50:54 -657.207236 0.208544 BFGS: 317 14:50:54 -657.212466 0.193040 BFGS: 318 14:50:54 -657.214847 0.143390 BFGS: 319 14:50:54 -657.216133 0.082420 BFGS: 320 14:50:55 -657.216731 0.049750 BFGS: 321 14:50:55 -657.216969 0.047084 BFGS: 322 14:50:55 -657.217038 0.035975 BFGS: 323 14:50:55 -657.217060 0.020755 BFGS: 324 14:50:55 -657.217069 0.008669 BFGS: 325 14:50:55 -657.217072 0.002855 BFGS: 326 14:50:55 -657.217073 0.001887 BFGS: 327 14:50:56 -657.217073 0.000732 BFGS: 328 14:50:56 -657.217073 0.000198 BFGS: 329 14:50:56 -657.217073 0.000127 BFGS: 330 14:50:56 -657.217073 0.000064 BFGS: 331 14:50:56 -657.217073 0.000025 BFGS: 332 14:50:56 -657.217073 0.000006 BFGS: 333 14:50:57 -657.217073 0.000004 BFGS: 334 14:50:57 -657.217073 0.000001 BFGS: 335 14:50:57 -657.217073 0.000000 BFGS: 336 14:50:57 -657.217073 0.000000 BFGS: 337 14:50:57 -657.217073 0.000000 BFGS: 338 14:50:58 -657.217073 0.000000 BFGS: 339 14:50:58 -657.217073 0.000000 Minimization converged after 339 steps. Maximum force component: 7.6496468443644e-09 eV/Angstrom Maximum stress component: 1.248159685873968e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.79947862e-01 0.00000000e+00 3.86056802e-01] [8.20052138e-01 1.90691638e-32 6.13943198e-01] [6.79947862e-01 5.00000000e-01 3.86056802e-01] [3.20052138e-01 5.00000000e-01 6.13943198e-01] [1.49955493e-01 0.00000000e+00 9.07276835e-01] [8.50044507e-01 3.97274245e-34 9.27231648e-02] [6.49955493e-01 5.00000000e-01 9.07276835e-01] [3.50044507e-01 5.00000000e-01 9.27231648e-02] [5.02564302e-01 0.00000000e+00 7.38762008e-01] [4.97435698e-01 0.00000000e+00 2.61237992e-01] [2.56430235e-03 5.00000000e-01 7.38762008e-01] [9.97435698e-01 5.00000000e-01 2.61237992e-01] [1.00000000e+00 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [6.62746080e-01 6.35638792e-33 6.48380314e-01] [3.37253920e-01 6.35638792e-33 3.51619686e-01] [1.62746080e-01 5.00000000e-01 6.48380314e-01] [8.37253920e-01 5.00000000e-01 3.51619686e-01] [2.62820699e-01 0.00000000e+00 3.93094302e-02] [7.37179301e-01 0.00000000e+00 9.60690570e-01] [7.62820699e-01 5.00000000e-01 3.93094302e-02] [2.37179301e-01 5.00000000e-01 9.60690570e-01] [3.07697102e-01 0.00000000e+00 8.75719971e-01] [6.92302898e-01 0.00000000e+00 1.24280029e-01] [8.07697102e-01 5.00000000e-01 8.75719971e-01] [1.92302898e-01 5.00000000e-01 1.24280029e-01] [9.64304878e-01 0.00000000e+00 5.27930036e-01] [3.56951218e-02 0.00000000e+00 4.72069964e-01] [4.64304878e-01 5.00000000e-01 5.27930036e-01] [5.35695122e-01 5.00000000e-01 4.72069964e-01]] cellpar = Cell([[18.746738843041292, 5.164047689118114e-18, 0.21001553561417435], [3.564998867893936e-17, 3.878288046714379, -6.814868372027387e-17], [2.0525703212443775, -1.3085208051894462e-16, 7.45141812841881]]) forces = [[ 3.85352133e-09 5.63556650e-26 -3.08235328e-09] [-3.85352133e-09 -5.63556650e-26 3.08235328e-09] [ 3.85352133e-09 5.63556650e-26 -3.08235328e-09] [-3.85352133e-09 -5.63556650e-26 3.08235328e-09] [-3.31507124e-09 4.17342244e-26 -2.44779890e-09] [ 3.31507124e-09 -4.17342244e-26 2.44779890e-09] [-3.31507124e-09 4.17342244e-26 -2.44779890e-09] [ 3.31507124e-09 -4.17342244e-26 2.44779890e-09] [ 5.88280803e-10 -7.84790701e-26 4.45180965e-09] [-5.88280803e-10 7.84790701e-26 -4.45180965e-09] [ 5.88280803e-10 -7.84790701e-26 4.45180965e-09] [-5.88280803e-10 7.84790701e-26 -4.45180965e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.46380982e-09 6.65281974e-26 -3.79972297e-09] [ 1.46380982e-09 -6.65281974e-26 3.79972297e-09] [-1.46380982e-09 6.65281974e-26 -3.79972297e-09] [ 1.46380982e-09 -6.65281974e-26 3.79972297e-09] [ 1.94082906e-09 -6.76585764e-26 3.87638953e-09] [-1.94082906e-09 6.76585764e-26 -3.87638953e-09] [ 1.94082906e-09 -6.76585764e-26 3.87638953e-09] [-1.94082906e-09 6.76585764e-26 -3.87638953e-09] [-1.72324213e-09 1.34514966e-25 -7.64964684e-09] [ 1.72324213e-09 -1.34514966e-25 7.64964684e-09] [-1.72324213e-09 1.34514966e-25 -7.64964684e-09] [ 1.72324213e-09 -1.34514966e-25 7.64964684e-09] [ 1.23389547e-09 3.58607119e-28 1.27652624e-11] [-1.23389547e-09 -3.58607119e-28 -1.27652624e-11] [ 1.23389547e-09 3.58607119e-28 1.27652624e-11] [-1.23389547e-09 -3.58607119e-28 -1.27652624e-11]] stress = [-3.72994881e-11 1.24815969e-10 1.22711083e-10 6.39725676e-29 -1.17082080e-11 3.95272024e-28] energy per atom = -21.907235767888288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0