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 11:20:02 -403.635575 57.0645 BFGS: 1 11:20:02 -423.481156 56.1189 BFGS: 2 11:20:03 -433.984124 52.7001 BFGS: 3 11:20:04 -442.337052 49.9782 BFGS: 4 11:20:04 -450.384828 47.6094 BFGS: 5 11:20:04 -458.733574 44.4409 BFGS: 6 11:20:04 -467.918682 41.6085 BFGS: 7 11:20:04 -477.039044 38.5173 BFGS: 8 11:20:04 -486.034712 35.4080 BFGS: 9 11:20:05 -494.187908 32.5328 BFGS: 10 11:20:05 -501.199476 29.8669 BFGS: 11 11:20:06 -507.127215 27.8606 BFGS: 12 11:20:06 -512.526665 25.7592 BFGS: 13 11:20:06 -517.225114 24.0414 BFGS: 14 11:20:07 -521.799224 22.2437 BFGS: 15 11:20:07 -526.196047 20.5386 BFGS: 16 11:20:07 -530.371399 18.8849 BFGS: 17 11:20:07 -534.149975 17.3717 BFGS: 18 11:20:07 -537.666298 15.9387 BFGS: 19 11:20:08 -540.992484 14.5501 BFGS: 20 11:20:08 -544.170157 13.1768 BFGS: 21 11:20:08 -547.210180 11.8013 BFGS: 22 11:20:09 -549.773331 10.9338 BFGS: 23 11:20:09 -551.935697 10.3237 BFGS: 24 11:20:09 -553.779094 9.7790 BFGS: 25 11:20:10 -555.365659 9.2853 BFGS: 26 11:20:10 -556.747468 8.8437 BFGS: 27 11:20:10 -557.968353 8.4546 BFGS: 28 11:20:11 -559.064277 8.1034 BFGS: 29 11:20:11 -560.066552 7.7933 BFGS: 30 11:20:11 -560.998219 7.5095 BFGS: 31 11:20:12 -561.879781 7.2495 BFGS: 32 11:20:12 -562.726488 7.0081 BFGS: 33 11:20:12 -563.550128 6.7811 BFGS: 34 11:20:13 -564.360246 6.5639 BFGS: 35 11:20:13 -565.163989 6.3583 BFGS: 36 11:20:14 -565.964447 6.1595 BFGS: 37 11:20:14 -566.764192 5.9580 BFGS: 38 11:20:14 -567.566699 5.7648 BFGS: 39 11:20:14 -568.372286 5.5637 BFGS: 40 11:20:14 -569.181806 5.3618 BFGS: 41 11:20:14 -569.995859 5.1578 BFGS: 42 11:20:14 -570.812832 4.9495 BFGS: 43 11:20:14 -571.631332 4.7417 BFGS: 44 11:20:14 -572.451352 4.5273 BFGS: 45 11:20:15 -573.274142 4.7827 BFGS: 46 11:20:15 -574.097949 5.2810 BFGS: 47 11:20:15 -574.921958 5.7783 BFGS: 48 11:20:15 -575.746233 6.2764 BFGS: 49 11:20:15 -576.570971 6.7756 BFGS: 50 11:20:15 -577.396026 7.2720 BFGS: 51 11:20:15 -578.221186 7.7684 BFGS: 52 11:20:15 -579.047167 8.2644 BFGS: 53 11:20:15 -579.875293 8.7620 BFGS: 54 11:20:15 -580.708188 9.2631 BFGS: 55 11:20:15 -581.550817 9.7746 BFGS: 56 11:20:15 -582.411473 10.2955 BFGS: 57 11:20:15 -583.303545 10.8379 BFGS: 58 11:20:15 -584.248817 11.4060 BFGS: 59 11:20:15 -585.284325 12.0177 BFGS: 60 11:20:15 -586.469473 12.6908 BFGS: 61 11:20:15 -587.899075 13.4346 BFGS: 62 11:20:15 -589.718102 14.2675 BFGS: 63 11:20:15 -592.090265 15.1436 BFGS: 64 11:20:15 -595.001227 15.8320 BFGS: 65 11:20:15 -597.378895 15.7299 BFGS: 66 11:20:15 -598.371627 15.5202 BFGS: 67 11:20:15 -599.126369 15.5901 BFGS: 68 11:20:15 -599.840687 15.6948 BFGS: 69 11:20:15 -600.542090 15.8684 BFGS: 70 11:20:15 -601.250831 16.0471 BFGS: 71 11:20:15 -601.976514 16.2404 BFGS: 72 11:20:15 -602.808742 16.4561 BFGS: 73 11:20:15 -603.891469 16.7707 BFGS: 74 11:20:15 -605.317745 17.0083 BFGS: 75 11:20:15 -606.436427 16.8800 BFGS: 76 11:20:15 -606.896087 16.7602 BFGS: 77 11:20:15 -607.289131 16.8279 BFGS: 78 11:20:15 -607.630665 16.8364 BFGS: 79 11:20:15 -607.945995 16.8476 BFGS: 80 11:20:16 -608.235597 16.8239 BFGS: 81 11:20:16 -608.506749 16.8006 BFGS: 82 11:20:16 -608.759370 16.7607 BFGS: 83 11:20:16 -608.997154 16.7220 BFGS: 84 11:20:16 -609.221170 16.6754 BFGS: 85 11:20:16 -609.433588 16.6247 BFGS: 86 11:20:16 -609.635024 16.5666 BFGS: 87 11:20:16 -609.822370 16.5049 BFGS: 88 11:20:16 -609.994822 16.4368 BFGS: 89 11:20:16 -610.154248 16.3686 BFGS: 90 11:20:16 -610.302523 16.2930 BFGS: 91 11:20:16 -610.441240 16.2151 BFGS: 92 11:20:16 -610.571582 16.1303 BFGS: 93 11:20:16 -610.695153 16.0375 BFGS: 94 11:20:16 -610.813396 15.9390 BFGS: 95 11:20:16 -610.927594 15.8329 BFGS: 96 11:20:16 -611.038990 15.7171 BFGS: 97 11:20:16 -611.149157 15.5945 BFGS: 98 11:20:16 -611.259491 15.4674 BFGS: 99 11:20:16 -611.371206 15.3278 BFGS: 100 11:20:16 -611.485816 15.1819 BFGS: 101 11:20:16 -611.604481 15.0279 BFGS: 102 11:20:16 -611.728665 14.8691 BFGS: 103 11:20:16 -611.858761 14.7048 BFGS: 104 11:20:16 -611.996100 14.5315 BFGS: 105 11:20:16 -612.141713 14.3502 BFGS: 106 11:20:16 -612.296815 14.1684 BFGS: 107 11:20:16 -612.461071 13.9820 BFGS: 108 11:20:16 -612.635427 13.7906 BFGS: 109 11:20:16 -612.820154 13.5972 BFGS: 110 11:20:16 -613.014812 13.3970 BFGS: 111 11:20:16 -613.220451 13.1973 BFGS: 112 11:20:16 -613.436112 12.9936 BFGS: 113 11:20:16 -613.662185 12.7880 BFGS: 114 11:20:16 -613.898280 12.5851 BFGS: 115 11:20:16 -614.143275 12.3839 BFGS: 116 11:20:16 -614.396416 12.1909 BFGS: 117 11:20:16 -614.656492 11.9864 BFGS: 118 11:20:17 -614.923651 11.7853 BFGS: 119 11:20:17 -615.197214 11.5918 BFGS: 120 11:20:17 -615.474904 11.3966 BFGS: 121 11:20:17 -615.756932 11.2049 BFGS: 122 11:20:17 -616.042097 11.0188 BFGS: 123 11:20:17 -616.328654 10.8306 BFGS: 124 11:20:17 -616.616943 10.6587 BFGS: 125 11:20:17 -616.903253 10.4767 BFGS: 126 11:20:17 -617.189886 10.2980 BFGS: 127 11:20:17 -617.476156 10.1236 BFGS: 128 11:20:17 -617.761269 9.9503 BFGS: 129 11:20:17 -618.044372 9.7800 BFGS: 130 11:20:17 -618.325675 9.6181 BFGS: 131 11:20:17 -618.603621 9.4827 BFGS: 132 11:20:17 -618.879131 9.4874 BFGS: 133 11:20:17 -619.151761 9.4842 BFGS: 134 11:20:17 -619.420275 9.4823 BFGS: 135 11:20:17 -619.685911 9.4760 BFGS: 136 11:20:17 -619.948134 9.4675 BFGS: 137 11:20:17 -620.207650 9.4558 BFGS: 138 11:20:17 -620.463172 9.4445 BFGS: 139 11:20:17 -620.715301 9.4348 BFGS: 140 11:20:17 -620.964754 9.4219 BFGS: 141 11:20:17 -621.211277 9.4081 BFGS: 142 11:20:17 -621.455824 9.3927 BFGS: 143 11:20:17 -621.698477 9.3792 BFGS: 144 11:20:17 -621.938976 9.3652 BFGS: 145 11:20:17 -622.177954 9.3521 BFGS: 146 11:20:17 -622.416242 9.3413 BFGS: 147 11:20:17 -622.654360 9.3309 BFGS: 148 11:20:17 -622.892925 9.3344 BFGS: 149 11:20:17 -623.139243 9.3516 BFGS: 150 11:20:17 -623.403041 9.3837 BFGS: 151 11:20:18 -623.697773 9.4385 BFGS: 152 11:20:18 -624.043237 9.5210 BFGS: 153 11:20:18 -624.455782 9.5979 BFGS: 154 11:20:18 -624.939157 9.5837 BFGS: 155 11:20:18 -625.449810 9.4188 BFGS: 156 11:20:18 -625.967197 9.1351 BFGS: 157 11:20:18 -626.482192 8.7606 BFGS: 158 11:20:18 -627.003016 8.3047 BFGS: 159 11:20:18 -627.496620 7.7905 BFGS: 160 11:20:18 -627.964468 7.2354 BFGS: 161 11:20:18 -628.401991 6.6316 BFGS: 162 11:20:18 -628.816224 5.9943 BFGS: 163 11:20:18 -629.204714 5.3213 BFGS: 164 11:20:19 -629.578388 4.6185 BFGS: 165 11:20:19 -629.936164 3.8864 BFGS: 166 11:20:19 -630.287813 3.5882 BFGS: 167 11:20:20 -630.630609 3.8449 BFGS: 168 11:20:20 -630.972022 3.9923 BFGS: 169 11:20:20 -631.303922 4.0391 BFGS: 170 11:20:21 -631.630139 3.9658 BFGS: 171 11:20:21 -631.917956 3.8075 BFGS: 172 11:20:21 -632.157070 3.5842 BFGS: 173 11:20:22 -632.367576 3.3288 BFGS: 174 11:20:22 -632.554664 3.0447 BFGS: 175 11:20:22 -632.725317 2.7446 BFGS: 176 11:20:22 -632.880077 2.4377 BFGS: 177 11:20:22 -633.021626 2.1273 BFGS: 178 11:20:22 -633.149283 1.8222 BFGS: 179 11:20:22 -633.264057 1.5238 BFGS: 180 11:20:23 -633.365071 1.2468 BFGS: 181 11:20:23 -633.452304 0.9893 BFGS: 182 11:20:23 -633.524886 0.7895 BFGS: 183 11:20:23 -633.582463 0.6208 BFGS: 184 11:20:23 -633.623924 0.5105 BFGS: 185 11:20:23 -633.643725 0.3819 BFGS: 186 11:20:23 -633.664999 0.3875 BFGS: 187 11:20:23 -633.679164 0.3624 BFGS: 188 11:20:24 -633.695223 0.4066 BFGS: 189 11:20:24 -633.705552 0.4640 BFGS: 190 11:20:24 -633.738402 0.5854 BFGS: 191 11:20:24 -633.764952 0.6859 BFGS: 192 11:20:25 -633.789382 0.8054 BFGS: 193 11:20:25 -633.813688 0.7615 BFGS: 194 11:20:25 -633.837739 0.6213 BFGS: 195 11:20:26 -633.860082 0.5595 BFGS: 196 11:20:26 -633.877110 0.4622 BFGS: 197 11:20:26 -633.891100 0.5553 BFGS: 198 11:20:27 -633.908746 0.6496 BFGS: 199 11:20:27 -633.935266 0.8756 BFGS: 200 11:20:27 -633.967777 1.1150 BFGS: 201 11:20:28 -634.006579 1.3020 BFGS: 202 11:20:28 -634.045463 1.4612 BFGS: 203 11:20:28 -634.089134 1.6111 BFGS: 204 11:20:28 -634.135324 1.7463 BFGS: 205 11:20:29 -634.184717 1.8710 BFGS: 206 11:20:29 -634.236836 2.0707 BFGS: 207 11:20:29 -634.292359 2.2784 BFGS: 208 11:20:30 -634.350785 2.4842 BFGS: 209 11:20:30 -634.413198 2.6959 BFGS: 210 11:20:30 -634.478389 2.9017 BFGS: 211 11:20:31 -634.550071 3.1296 BFGS: 212 11:20:31 -634.620509 3.3249 BFGS: 213 11:20:31 -634.699641 3.5503 BFGS: 214 11:20:31 -634.779961 3.7505 BFGS: 215 11:20:31 -634.858539 3.9218 BFGS: 216 11:20:31 -634.943494 4.0716 BFGS: 217 11:20:31 -635.020152 4.1784 BFGS: 218 11:20:31 -635.108587 4.2395 BFGS: 219 11:20:31 -635.189976 4.2708 BFGS: 220 11:20:32 -635.287114 4.2376 BFGS: 221 11:20:32 -635.379762 4.1726 BFGS: 222 11:20:32 -635.491791 4.0206 BFGS: 223 11:20:32 -635.598036 3.8384 BFGS: 224 11:20:32 -635.732765 3.5204 BFGS: 225 11:20:32 -635.855191 3.1891 BFGS: 226 11:20:32 -636.018684 2.6339 BFGS: 227 11:20:32 -636.163900 2.2687 BFGS: 228 11:20:32 -636.332246 2.3020 BFGS: 229 11:20:32 -636.499592 2.2819 BFGS: 230 11:20:32 -636.651044 3.1945 BFGS: 231 11:20:32 -636.814660 3.6665 BFGS: 232 11:20:32 -636.974386 4.4688 BFGS: 233 11:20:32 -637.146886 5.0241 BFGS: 234 11:20:32 -637.321839 5.6704 BFGS: 235 11:20:32 -637.506828 6.2136 BFGS: 236 11:20:32 -637.696652 6.7670 BFGS: 237 11:20:33 -637.892553 7.2610 BFGS: 238 11:20:33 -638.093152 7.7293 BFGS: 239 11:20:33 -638.299765 8.1529 BFGS: 240 11:20:33 -638.510830 8.5496 BFGS: 241 11:20:33 -638.725258 8.9062 BFGS: 242 11:20:34 -638.944208 9.2275 BFGS: 243 11:20:34 -639.163946 9.5208 BFGS: 244 11:20:34 -639.390607 9.7632 BFGS: 245 11:20:34 -639.616367 10.0054 BFGS: 246 11:20:35 -639.852892 10.1666 BFGS: 247 11:20:35 -640.082331 10.3767 BFGS: 248 11:20:35 -640.330115 10.4591 BFGS: 249 11:20:35 -640.562675 10.6322 BFGS: 250 11:20:35 -640.817847 10.6731 BFGS: 251 11:20:36 -641.063397 10.7806 BFGS: 252 11:20:36 -641.327676 10.7990 BFGS: 253 11:20:36 -641.589143 10.8412 BFGS: 254 11:20:36 -641.867481 10.8270 BFGS: 255 11:20:37 -642.145211 10.8283 BFGS: 256 11:20:37 -642.434539 10.7935 BFGS: 257 11:20:37 -642.729497 10.7505 BFGS: 258 11:20:38 -643.037184 10.6827 BFGS: 259 11:20:38 -643.352681 10.6060 BFGS: 260 11:20:39 -643.678075 10.5127 BFGS: 261 11:20:39 -644.010852 10.4078 BFGS: 262 11:20:39 -644.357205 10.2840 BFGS: 263 11:20:39 -644.712795 10.1487 BFGS: 264 11:20:40 -645.082327 9.9990 BFGS: 265 11:20:40 -645.463480 9.8378 BFGS: 266 11:20:41 -645.859108 9.6592 BFGS: 267 11:20:41 -646.266058 9.4737 BFGS: 268 11:20:41 -646.691402 9.2614 BFGS: 269 11:20:41 -647.119921 9.0597 BFGS: 270 11:20:41 -647.581474 8.7968 BFGS: 271 11:20:41 -648.045158 8.5710 BFGS: 272 11:20:41 -648.546549 8.2555 BFGS: 273 11:20:41 -649.038674 8.0334 BFGS: 274 11:20:41 -649.605471 7.6076 BFGS: 275 11:20:41 -650.116978 7.3961 BFGS: 276 11:20:41 -650.671478 6.8955 BFGS: 277 11:20:41 -651.155382 6.7002 BFGS: 278 11:20:41 -651.672399 6.2045 BFGS: 279 11:20:41 -652.140220 5.9550 BFGS: 280 11:20:41 -652.616786 5.4987 BFGS: 281 11:20:41 -653.059066 5.2028 BFGS: 282 11:20:42 -653.499273 4.8468 BFGS: 283 11:20:42 -653.907772 4.5748 BFGS: 284 11:20:42 -654.308560 4.3110 BFGS: 285 11:20:42 -654.673695 4.0177 BFGS: 286 11:20:42 -655.031363 3.7234 BFGS: 287 11:20:42 -655.341977 3.3945 BFGS: 288 11:20:42 -655.648547 3.0651 BFGS: 289 11:20:42 -655.891481 2.6823 BFGS: 290 11:20:42 -656.134633 2.3127 BFGS: 291 11:20:42 -656.304182 1.8590 BFGS: 292 11:20:42 -656.460248 1.4305 BFGS: 293 11:20:42 -656.558418 0.9946 BFGS: 294 11:20:42 -656.627818 1.2999 BFGS: 295 11:20:42 -656.677463 1.3525 BFGS: 296 11:20:42 -656.740791 1.2682 BFGS: 297 11:20:42 -656.800652 1.1504 BFGS: 298 11:20:42 -656.854790 1.0500 BFGS: 299 11:20:42 -656.902328 0.9295 BFGS: 300 11:20:43 -656.944331 0.8687 BFGS: 301 11:20:43 -656.982495 0.8698 BFGS: 302 11:20:43 -657.018457 0.8423 BFGS: 303 11:20:43 -657.052914 0.7679 BFGS: 304 11:20:43 -657.086069 0.7310 BFGS: 305 11:20:43 -657.116955 0.6411 BFGS: 306 11:20:43 -657.140403 0.4669 BFGS: 307 11:20:43 -657.150419 0.3557 BFGS: 308 11:20:43 -657.158256 0.2639 BFGS: 309 11:20:43 -657.161540 0.2565 BFGS: 310 11:20:43 -657.165260 0.2262 BFGS: 311 11:20:43 -657.170103 0.2114 BFGS: 312 11:20:43 -657.175380 0.3407 BFGS: 313 11:20:43 -657.181379 0.4194 BFGS: 314 11:20:43 -657.188670 0.4222 BFGS: 315 11:20:43 -657.198351 0.3433 BFGS: 316 11:20:43 -657.207236 0.2085 BFGS: 317 11:20:43 -657.212466 0.1930 BFGS: 318 11:20:44 -657.214847 0.1434 BFGS: 319 11:20:44 -657.216133 0.0824 BFGS: 320 11:20:44 -657.216731 0.0498 BFGS: 321 11:20:44 -657.216969 0.0471 BFGS: 322 11:20:44 -657.217038 0.0360 BFGS: 323 11:20:44 -657.217060 0.0208 BFGS: 324 11:20:44 -657.217069 0.0087 BFGS: 325 11:20:44 -657.217072 0.0029 BFGS: 326 11:20:44 -657.217073 0.0019 BFGS: 327 11:20:44 -657.217073 0.0007 BFGS: 328 11:20:44 -657.217073 0.0002 BFGS: 329 11:20:44 -657.217073 0.0001 BFGS: 330 11:20:44 -657.217073 0.0001 BFGS: 331 11:20:44 -657.217073 0.0000 BFGS: 332 11:20:44 -657.217073 0.0000 BFGS: 333 11:20:44 -657.217073 0.0000 BFGS: 334 11:20:44 -657.217073 0.0000 BFGS: 335 11:20:44 -657.217073 0.0000 BFGS: 336 11:20:45 -657.217073 0.0000 BFGS: 337 11:20:45 -657.217073 0.0000 BFGS: 338 11:20:45 -657.217073 0.0000 BFGS: 339 11:20:45 -657.217073 0.0000 Minimization converged after 339 steps. Maximum force component: 7.64634037952127e-09 eV/Angstrom Maximum stress component: 1.2460224910033165e-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 0.00000000e+00 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 2.78091971e-33 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 9.66541862e-49 1.65929574e-33] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [6.62746080e-01 0.00000000e+00 6.48380314e-01] [3.37253920e-01 0.00000000e+00 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 3.17819396e-33 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 1.82746153e-32 1.24280029e-01] [8.07697102e-01 5.00000000e-01 8.75719971e-01] [1.92302898e-01 5.00000000e-01 1.24280029e-01] [9.64304878e-01 1.58909698e-33 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([[18.746738901112113, 1.5176928122839812e-17, 0.21001035192443684], [-6.7770063689004874e-18, 3.8782880467143492, -4.423155063528298e-17], [2.052572381647364, -9.255414692703227e-17, 7.4514175608590945]]) forces = [[ 3.85552738e-09 4.27586390e-26 -3.08201492e-09] [-3.85552738e-09 -4.27584478e-26 3.08201492e-09] [ 3.85552738e-09 4.27588302e-26 -3.08201492e-09] [-3.85552738e-09 -4.27584478e-26 3.08201492e-09] [-3.31550596e-09 2.79409319e-26 -2.45176865e-09] [ 3.31550596e-09 -2.79409319e-26 2.45176865e-09] [-3.31550596e-09 2.79409319e-26 -2.45176865e-09] [ 3.31550596e-09 -2.79409319e-26 2.45176865e-09] [ 5.84209766e-10 -5.59221382e-26 4.45300076e-09] [-5.84209766e-10 5.59221382e-26 -4.45300076e-09] [ 5.84209766e-10 -5.59221382e-26 4.45300076e-09] [-5.84209766e-10 5.59221382e-26 -4.45300076e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.46353711e-09 4.67920714e-26 -3.79912206e-09] [ 1.46353711e-09 -4.67920714e-26 3.79912206e-09] [-1.46353711e-09 4.67920714e-26 -3.79912206e-09] [ 1.46353711e-09 -4.67920714e-26 3.79912206e-09] [ 1.94434446e-09 -4.73305841e-26 3.87765754e-09] [-1.94434446e-09 4.73305841e-26 -3.87765754e-09] [ 1.94434446e-09 -4.73305841e-26 3.87765754e-09] [-1.94434446e-09 4.73305841e-26 -3.87765754e-09] [-1.72434332e-09 9.53387461e-26 -7.64634038e-09] [ 1.72434332e-09 -9.53387461e-26 7.64634038e-09] [-1.72434332e-09 9.53387461e-26 -7.64634038e-09] [ 1.72434332e-09 -9.53387461e-26 7.64634038e-09] [ 1.22617894e-09 9.50097881e-28 1.70941370e-11] [-1.22617894e-09 -9.50097881e-28 -1.70941370e-11] [ 1.22617894e-09 9.50097881e-28 1.70941370e-11] [-1.22617894e-09 -9.50097881e-28 -1.70941370e-11]] stress = [-3.75809238e-11 1.24602249e-10 1.22575996e-10 -1.23254545e-29 -1.17965645e-11 -7.56215026e-29] energy per atom = -21.907235767888274 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0