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 15:57:39 -403.635575 57.0645 BFGS: 1 15:57:39 -423.481156 56.1189 BFGS: 2 15:57:39 -433.984124 52.7001 BFGS: 3 15:57:39 -442.337052 49.9782 BFGS: 4 15:57:39 -450.384828 47.6094 BFGS: 5 15:57:39 -458.733574 44.4409 BFGS: 6 15:57:39 -467.918682 41.6085 BFGS: 7 15:57:39 -477.039044 38.5173 BFGS: 8 15:57:39 -486.034712 35.4080 BFGS: 9 15:57:39 -494.187908 32.5328 BFGS: 10 15:57:39 -501.199476 29.8669 BFGS: 11 15:57:39 -507.127215 27.8606 BFGS: 12 15:57:39 -512.526665 25.7592 BFGS: 13 15:57:40 -517.225114 24.0414 BFGS: 14 15:57:40 -521.799224 22.2437 BFGS: 15 15:57:40 -526.196047 20.5386 BFGS: 16 15:57:40 -530.371399 18.8849 BFGS: 17 15:57:40 -534.149975 17.3717 BFGS: 18 15:57:40 -537.666298 15.9387 BFGS: 19 15:57:40 -540.992484 14.5501 BFGS: 20 15:57:40 -544.170157 13.1768 BFGS: 21 15:57:40 -547.210180 11.8013 BFGS: 22 15:57:40 -549.773331 10.9338 BFGS: 23 15:57:40 -551.935697 10.3237 BFGS: 24 15:57:40 -553.779094 9.7790 BFGS: 25 15:57:40 -555.365659 9.2853 BFGS: 26 15:57:40 -556.747468 8.8437 BFGS: 27 15:57:40 -557.968353 8.4546 BFGS: 28 15:57:40 -559.064277 8.1034 BFGS: 29 15:57:40 -560.066552 7.7933 BFGS: 30 15:57:40 -560.998219 7.5095 BFGS: 31 15:57:40 -561.879781 7.2495 BFGS: 32 15:57:40 -562.726488 7.0081 BFGS: 33 15:57:40 -563.550128 6.7811 BFGS: 34 15:57:40 -564.360246 6.5639 BFGS: 35 15:57:40 -565.163989 6.3583 BFGS: 36 15:57:40 -565.964447 6.1595 BFGS: 37 15:57:40 -566.764192 5.9580 BFGS: 38 15:57:40 -567.566699 5.7648 BFGS: 39 15:57:40 -568.372286 5.5637 BFGS: 40 15:57:40 -569.181806 5.3618 BFGS: 41 15:57:40 -569.995859 5.1578 BFGS: 42 15:57:40 -570.812832 4.9495 BFGS: 43 15:57:40 -571.631332 4.7417 BFGS: 44 15:57:40 -572.451352 4.5273 BFGS: 45 15:57:40 -573.274142 4.7827 BFGS: 46 15:57:40 -574.097949 5.2810 BFGS: 47 15:57:40 -574.921958 5.7783 BFGS: 48 15:57:40 -575.746233 6.2764 BFGS: 49 15:57:40 -576.570971 6.7756 BFGS: 50 15:57:40 -577.396026 7.2720 BFGS: 51 15:57:40 -578.221186 7.7684 BFGS: 52 15:57:40 -579.047167 8.2644 BFGS: 53 15:57:40 -579.875293 8.7620 BFGS: 54 15:57:40 -580.708188 9.2631 BFGS: 55 15:57:40 -581.550817 9.7746 BFGS: 56 15:57:40 -582.411473 10.2955 BFGS: 57 15:57:40 -583.303545 10.8379 BFGS: 58 15:57:40 -584.248817 11.4060 BFGS: 59 15:57:40 -585.284325 12.0177 BFGS: 60 15:57:40 -586.469473 12.6908 BFGS: 61 15:57:40 -587.899075 13.4346 BFGS: 62 15:57:40 -589.718102 14.2675 BFGS: 63 15:57:40 -592.090265 15.1436 BFGS: 64 15:57:40 -595.001227 15.8320 BFGS: 65 15:57:40 -597.378895 15.7299 BFGS: 66 15:57:40 -598.371627 15.5202 BFGS: 67 15:57:41 -599.126369 15.5901 BFGS: 68 15:57:41 -599.840687 15.6948 BFGS: 69 15:57:41 -600.542090 15.8684 BFGS: 70 15:57:41 -601.250831 16.0471 BFGS: 71 15:57:41 -601.976514 16.2404 BFGS: 72 15:57:41 -602.808742 16.4561 BFGS: 73 15:57:41 -603.891469 16.7707 BFGS: 74 15:57:41 -605.317745 17.0083 BFGS: 75 15:57:41 -606.436427 16.8800 BFGS: 76 15:57:41 -606.896087 16.7602 BFGS: 77 15:57:41 -607.289131 16.8279 BFGS: 78 15:57:41 -607.630665 16.8364 BFGS: 79 15:57:41 -607.945995 16.8476 BFGS: 80 15:57:41 -608.235597 16.8239 BFGS: 81 15:57:41 -608.506749 16.8006 BFGS: 82 15:57:41 -608.759370 16.7607 BFGS: 83 15:57:41 -608.997154 16.7220 BFGS: 84 15:57:41 -609.221170 16.6754 BFGS: 85 15:57:41 -609.433588 16.6247 BFGS: 86 15:57:41 -609.635024 16.5666 BFGS: 87 15:57:41 -609.822370 16.5049 BFGS: 88 15:57:41 -609.994822 16.4368 BFGS: 89 15:57:41 -610.154248 16.3686 BFGS: 90 15:57:41 -610.302523 16.2930 BFGS: 91 15:57:41 -610.441240 16.2151 BFGS: 92 15:57:41 -610.571582 16.1303 BFGS: 93 15:57:41 -610.695153 16.0375 BFGS: 94 15:57:41 -610.813396 15.9390 BFGS: 95 15:57:41 -610.927594 15.8329 BFGS: 96 15:57:41 -611.038990 15.7171 BFGS: 97 15:57:41 -611.149157 15.5945 BFGS: 98 15:57:41 -611.259491 15.4674 BFGS: 99 15:57:41 -611.371206 15.3278 BFGS: 100 15:57:41 -611.485816 15.1819 BFGS: 101 15:57:41 -611.604481 15.0279 BFGS: 102 15:57:41 -611.728665 14.8691 BFGS: 103 15:57:41 -611.858761 14.7048 BFGS: 104 15:57:41 -611.996100 14.5315 BFGS: 105 15:57:41 -612.141713 14.3502 BFGS: 106 15:57:41 -612.296815 14.1684 BFGS: 107 15:57:41 -612.461071 13.9820 BFGS: 108 15:57:41 -612.635427 13.7906 BFGS: 109 15:57:41 -612.820154 13.5972 BFGS: 110 15:57:41 -613.014812 13.3970 BFGS: 111 15:57:41 -613.220451 13.1973 BFGS: 112 15:57:41 -613.436112 12.9936 BFGS: 113 15:57:41 -613.662185 12.7880 BFGS: 114 15:57:41 -613.898280 12.5851 BFGS: 115 15:57:41 -614.143275 12.3839 BFGS: 116 15:57:41 -614.396416 12.1909 BFGS: 117 15:57:41 -614.656492 11.9864 BFGS: 118 15:57:41 -614.923651 11.7853 BFGS: 119 15:57:41 -615.197214 11.5918 BFGS: 120 15:57:41 -615.474904 11.3966 BFGS: 121 15:57:41 -615.756932 11.2049 BFGS: 122 15:57:42 -616.042097 11.0188 BFGS: 123 15:57:42 -616.328654 10.8306 BFGS: 124 15:57:42 -616.616943 10.6587 BFGS: 125 15:57:42 -616.903253 10.4767 BFGS: 126 15:57:42 -617.189886 10.2980 BFGS: 127 15:57:42 -617.476156 10.1236 BFGS: 128 15:57:42 -617.761269 9.9503 BFGS: 129 15:57:42 -618.044372 9.7800 BFGS: 130 15:57:42 -618.325675 9.6181 BFGS: 131 15:57:42 -618.603621 9.4827 BFGS: 132 15:57:42 -618.879131 9.4874 BFGS: 133 15:57:42 -619.151761 9.4842 BFGS: 134 15:57:42 -619.420275 9.4823 BFGS: 135 15:57:42 -619.685911 9.4760 BFGS: 136 15:57:42 -619.948134 9.4675 BFGS: 137 15:57:42 -620.207650 9.4558 BFGS: 138 15:57:42 -620.463172 9.4445 BFGS: 139 15:57:42 -620.715301 9.4348 BFGS: 140 15:57:42 -620.964754 9.4219 BFGS: 141 15:57:42 -621.211277 9.4081 BFGS: 142 15:57:42 -621.455824 9.3927 BFGS: 143 15:57:42 -621.698477 9.3792 BFGS: 144 15:57:42 -621.938976 9.3652 BFGS: 145 15:57:42 -622.177954 9.3521 BFGS: 146 15:57:42 -622.416242 9.3413 BFGS: 147 15:57:42 -622.654360 9.3309 BFGS: 148 15:57:42 -622.892925 9.3344 BFGS: 149 15:57:42 -623.139243 9.3516 BFGS: 150 15:57:42 -623.403041 9.3837 BFGS: 151 15:57:42 -623.697773 9.4385 BFGS: 152 15:57:42 -624.043237 9.5210 BFGS: 153 15:57:42 -624.455782 9.5979 BFGS: 154 15:57:42 -624.939157 9.5837 BFGS: 155 15:57:42 -625.449809 9.4188 BFGS: 156 15:57:42 -625.967197 9.1351 BFGS: 157 15:57:42 -626.482192 8.7606 BFGS: 158 15:57:42 -627.003016 8.3047 BFGS: 159 15:57:42 -627.496619 7.7905 BFGS: 160 15:57:42 -627.964468 7.2354 BFGS: 161 15:57:42 -628.401991 6.6316 BFGS: 162 15:57:42 -628.816224 5.9943 BFGS: 163 15:57:42 -629.204714 5.3213 BFGS: 164 15:57:42 -629.578388 4.6185 BFGS: 165 15:57:42 -629.936164 3.8864 BFGS: 166 15:57:42 -630.287813 3.5882 BFGS: 167 15:57:42 -630.630609 3.8449 BFGS: 168 15:57:42 -630.972022 3.9923 BFGS: 169 15:57:42 -631.303922 4.0391 BFGS: 170 15:57:42 -631.630139 3.9658 BFGS: 171 15:57:42 -631.917956 3.8075 BFGS: 172 15:57:42 -632.157070 3.5842 BFGS: 173 15:57:42 -632.367576 3.3288 BFGS: 174 15:57:42 -632.554664 3.0447 BFGS: 175 15:57:42 -632.725317 2.7446 BFGS: 176 15:57:42 -632.880077 2.4377 BFGS: 177 15:57:42 -633.021626 2.1273 BFGS: 178 15:57:43 -633.149283 1.8222 BFGS: 179 15:57:43 -633.264057 1.5238 BFGS: 180 15:57:43 -633.365071 1.2468 BFGS: 181 15:57:43 -633.452304 0.9893 BFGS: 182 15:57:43 -633.524886 0.7895 BFGS: 183 15:57:43 -633.582463 0.6208 BFGS: 184 15:57:43 -633.623924 0.5105 BFGS: 185 15:57:43 -633.643725 0.3819 BFGS: 186 15:57:43 -633.664999 0.3875 BFGS: 187 15:57:43 -633.679164 0.3624 BFGS: 188 15:57:43 -633.695223 0.4066 BFGS: 189 15:57:43 -633.705552 0.4640 BFGS: 190 15:57:43 -633.738402 0.5854 BFGS: 191 15:57:43 -633.764952 0.6859 BFGS: 192 15:57:43 -633.789382 0.8054 BFGS: 193 15:57:43 -633.813688 0.7615 BFGS: 194 15:57:43 -633.837738 0.6213 BFGS: 195 15:57:43 -633.860081 0.5595 BFGS: 196 15:57:43 -633.877109 0.4623 BFGS: 197 15:57:43 -633.891099 0.5553 BFGS: 198 15:57:43 -633.908745 0.6496 BFGS: 199 15:57:43 -633.935265 0.8756 BFGS: 200 15:57:43 -633.967777 1.1150 BFGS: 201 15:57:43 -634.006578 1.3020 BFGS: 202 15:57:43 -634.045463 1.4612 BFGS: 203 15:57:43 -634.089133 1.6111 BFGS: 204 15:57:43 -634.135323 1.7463 BFGS: 205 15:57:43 -634.184716 1.8710 BFGS: 206 15:57:43 -634.236835 2.0707 BFGS: 207 15:57:43 -634.292358 2.2784 BFGS: 208 15:57:43 -634.350784 2.4842 BFGS: 209 15:57:43 -634.413197 2.6959 BFGS: 210 15:57:43 -634.478388 2.9017 BFGS: 211 15:57:43 -634.550070 3.1296 BFGS: 212 15:57:43 -634.620507 3.3249 BFGS: 213 15:57:43 -634.699639 3.5503 BFGS: 214 15:57:43 -634.779959 3.7505 BFGS: 215 15:57:43 -634.858537 3.9218 BFGS: 216 15:57:43 -634.943492 4.0717 BFGS: 217 15:57:43 -635.020150 4.1785 BFGS: 218 15:57:43 -635.108585 4.2395 BFGS: 219 15:57:43 -635.189974 4.2708 BFGS: 220 15:57:43 -635.287112 4.2376 BFGS: 221 15:57:43 -635.379761 4.1726 BFGS: 222 15:57:43 -635.491790 4.0206 BFGS: 223 15:57:43 -635.598036 3.8384 BFGS: 224 15:57:43 -635.732766 3.5204 BFGS: 225 15:57:43 -635.855193 3.1891 BFGS: 226 15:57:43 -636.018688 2.6339 BFGS: 227 15:57:43 -636.163904 2.2686 BFGS: 228 15:57:43 -636.332248 2.3020 BFGS: 229 15:57:43 -636.499593 2.2819 BFGS: 230 15:57:43 -636.651043 3.1946 BFGS: 231 15:57:44 -636.814659 3.6665 BFGS: 232 15:57:44 -636.974384 4.4688 BFGS: 233 15:57:44 -637.146883 5.0242 BFGS: 234 15:57:44 -637.321836 5.6704 BFGS: 235 15:57:44 -637.506825 6.2137 BFGS: 236 15:57:44 -637.696648 6.7670 BFGS: 237 15:57:44 -637.892548 7.2611 BFGS: 238 15:57:44 -638.093146 7.7294 BFGS: 239 15:57:44 -638.299758 8.1529 BFGS: 240 15:57:44 -638.510821 8.5496 BFGS: 241 15:57:44 -638.725248 8.9063 BFGS: 242 15:57:44 -638.944196 9.2275 BFGS: 243 15:57:44 -639.163932 9.5208 BFGS: 244 15:57:44 -639.390591 9.7633 BFGS: 245 15:57:44 -639.616349 10.0055 BFGS: 246 15:57:44 -639.852872 10.1666 BFGS: 247 15:57:44 -640.082311 10.3767 BFGS: 248 15:57:44 -640.330093 10.4592 BFGS: 249 15:57:44 -640.562651 10.6322 BFGS: 250 15:57:44 -640.817823 10.6731 BFGS: 251 15:57:44 -641.063371 10.7807 BFGS: 252 15:57:44 -641.327649 10.7990 BFGS: 253 15:57:44 -641.589114 10.8413 BFGS: 254 15:57:44 -641.867452 10.8270 BFGS: 255 15:57:44 -642.145179 10.8283 BFGS: 256 15:57:44 -642.434507 10.7935 BFGS: 257 15:57:44 -642.729464 10.7505 BFGS: 258 15:57:44 -643.037150 10.6827 BFGS: 259 15:57:44 -643.352646 10.6060 BFGS: 260 15:57:44 -643.678040 10.5127 BFGS: 261 15:57:44 -644.010816 10.4078 BFGS: 262 15:57:44 -644.357169 10.2840 BFGS: 263 15:57:44 -644.712759 10.1487 BFGS: 264 15:57:44 -645.082292 9.9990 BFGS: 265 15:57:44 -645.463445 9.8378 BFGS: 266 15:57:44 -645.859074 9.6593 BFGS: 267 15:57:44 -646.266024 9.4737 BFGS: 268 15:57:44 -646.691370 9.2614 BFGS: 269 15:57:44 -647.119889 9.0597 BFGS: 270 15:57:44 -647.581443 8.7968 BFGS: 271 15:57:44 -648.045130 8.5710 BFGS: 272 15:57:44 -648.546522 8.2556 BFGS: 273 15:57:44 -649.038651 8.0334 BFGS: 274 15:57:44 -649.605449 7.6076 BFGS: 275 15:57:44 -650.116949 7.3962 BFGS: 276 15:57:44 -650.671438 6.8955 BFGS: 277 15:57:44 -651.155336 6.7003 BFGS: 278 15:57:44 -651.672346 6.2046 BFGS: 279 15:57:44 -652.140160 5.9551 BFGS: 280 15:57:44 -652.616722 5.4988 BFGS: 281 15:57:44 -653.058998 5.2029 BFGS: 282 15:57:44 -653.499202 4.8468 BFGS: 283 15:57:44 -653.907700 4.5749 BFGS: 284 15:57:45 -654.308487 4.3111 BFGS: 285 15:57:45 -654.673623 4.0178 BFGS: 286 15:57:45 -655.031293 3.7235 BFGS: 287 15:57:45 -655.341912 3.3946 BFGS: 288 15:57:45 -655.648488 3.0652 BFGS: 289 15:57:45 -655.891429 2.6824 BFGS: 290 15:57:45 -656.134591 2.3128 BFGS: 291 15:57:45 -656.304149 1.8591 BFGS: 292 15:57:45 -656.460227 1.4307 BFGS: 293 15:57:45 -656.558407 0.9945 BFGS: 294 15:57:45 -656.627819 1.2999 BFGS: 295 15:57:45 -656.677452 1.3524 BFGS: 296 15:57:45 -656.740783 1.2682 BFGS: 297 15:57:45 -656.800647 1.1504 BFGS: 298 15:57:45 -656.854786 1.0500 BFGS: 299 15:57:45 -656.902325 0.9294 BFGS: 300 15:57:45 -656.944328 0.8686 BFGS: 301 15:57:45 -656.982492 0.8698 BFGS: 302 15:57:45 -657.018454 0.8424 BFGS: 303 15:57:45 -657.052909 0.7679 BFGS: 304 15:57:45 -657.086064 0.7310 BFGS: 305 15:57:45 -657.116950 0.6411 BFGS: 306 15:57:45 -657.140400 0.4669 BFGS: 307 15:57:45 -657.150416 0.3557 BFGS: 308 15:57:45 -657.158254 0.2639 BFGS: 309 15:57:45 -657.161539 0.2565 BFGS: 310 15:57:45 -657.165258 0.2262 BFGS: 311 15:57:45 -657.170102 0.2114 BFGS: 312 15:57:45 -657.175378 0.3407 BFGS: 313 15:57:45 -657.181377 0.4194 BFGS: 314 15:57:45 -657.188669 0.4222 BFGS: 315 15:57:45 -657.198350 0.3433 BFGS: 316 15:57:45 -657.207236 0.2085 BFGS: 317 15:57:45 -657.212466 0.1930 BFGS: 318 15:57:45 -657.214847 0.1434 BFGS: 319 15:57:45 -657.216133 0.0824 BFGS: 320 15:57:45 -657.216731 0.0498 BFGS: 321 15:57:45 -657.216969 0.0471 BFGS: 322 15:57:45 -657.217038 0.0360 BFGS: 323 15:57:45 -657.217060 0.0208 BFGS: 324 15:57:45 -657.217069 0.0087 BFGS: 325 15:57:45 -657.217072 0.0029 BFGS: 326 15:57:45 -657.217073 0.0019 BFGS: 327 15:57:45 -657.217073 0.0007 BFGS: 328 15:57:45 -657.217073 0.0002 BFGS: 329 15:57:45 -657.217073 0.0001 BFGS: 330 15:57:45 -657.217073 0.0001 BFGS: 331 15:57:45 -657.217073 0.0000 BFGS: 332 15:57:45 -657.217073 0.0000 BFGS: 333 15:57:45 -657.217073 0.0000 BFGS: 334 15:57:45 -657.217073 0.0000 BFGS: 335 15:57:45 -657.217073 0.0000 BFGS: 336 15:57:45 -657.217073 0.0000 BFGS: 337 15:57:46 -657.217073 0.0000 BFGS: 338 15:57:46 -657.217073 0.0000 BFGS: 339 15:57:46 -657.217073 0.0000 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