element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_hP14_186_ab_bc_b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5468', '1.3401961', '0.55315574', '0.82683114', '0.55579836', '0.33848546', '0.16994112', '0.27480827'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55315574] [0.33333333 0.66666667 0.82683114] [0.33333333 0.66666667 0.55579836] [0.16994112 0.83005888 0.27480827] [0.33333333 0.66666667 0.33848546]] spacegroup = 186 cell = [[5.5468, 0, 0], [-2.7734, 4.8036697097115, 0], [0, 0, 7.4338]] ========================================= Step Time Energy fmax BFGS: 0 13:24:40 -50.713813 29.3999 BFGS: 1 13:24:40 -59.406969 21.0924 BFGS: 2 13:24:40 -62.376124 12.6588 BFGS: 3 13:24:40 -65.475985 13.1343 BFGS: 4 13:24:40 -68.260020 6.9231 BFGS: 5 13:24:40 -70.226900 3.9341 BFGS: 6 13:24:41 -71.045814 2.8346 BFGS: 7 13:24:41 -71.601154 3.1162 BFGS: 8 13:24:41 -72.028051 3.2694 BFGS: 9 13:24:41 -72.391235 3.3558 BFGS: 10 13:24:41 -72.721446 3.4023 BFGS: 11 13:24:41 -73.033933 3.4373 BFGS: 12 13:24:42 -73.334776 3.4459 BFGS: 13 13:24:42 -73.628667 3.4434 BFGS: 14 13:24:42 -73.918260 3.4352 BFGS: 15 13:24:42 -74.205598 3.4238 BFGS: 16 13:24:42 -74.492462 3.4131 BFGS: 17 13:24:42 -74.780065 3.4037 BFGS: 18 13:24:42 -75.069904 3.4030 BFGS: 19 13:24:42 -75.338627 3.3417 BFGS: 20 13:24:42 -75.713510 3.4506 BFGS: 21 13:24:42 -76.106342 3.5492 BFGS: 22 13:24:42 -76.522741 3.6500 BFGS: 23 13:24:42 -76.957076 3.7472 BFGS: 24 13:24:42 -77.416804 3.8434 BFGS: 25 13:24:42 -77.894014 3.9439 BFGS: 26 13:24:42 -78.398260 4.0460 BFGS: 27 13:24:43 -78.914809 4.1617 BFGS: 28 13:24:43 -79.324049 4.1246 BFGS: 29 13:24:43 -79.745489 4.1060 BFGS: 30 13:24:43 -80.269032 4.1889 BFGS: 31 13:24:43 -80.902611 4.3492 BFGS: 32 13:24:43 -81.574264 4.5293 BFGS: 33 13:24:43 -82.265693 4.6990 BFGS: 34 13:24:43 -83.003994 4.9003 BFGS: 35 13:24:43 -83.776479 5.1038 BFGS: 36 13:24:43 -84.437053 5.6193 BFGS: 37 13:24:43 -85.345346 5.4581 BFGS: 38 13:24:43 -86.244042 5.6918 BFGS: 39 13:24:44 -87.210332 5.9442 BFGS: 40 13:24:44 -88.238347 6.2189 BFGS: 41 13:24:44 -89.355420 6.5203 BFGS: 42 13:24:44 -90.573228 6.8434 BFGS: 43 13:24:44 -91.917993 7.1903 BFGS: 44 13:24:44 -93.412758 7.5526 BFGS: 45 13:24:44 -95.081050 7.9107 BFGS: 46 13:24:44 -96.915117 8.2116 BFGS: 47 13:24:44 -98.858110 8.4022 BFGS: 48 13:24:44 -100.804681 8.2961 BFGS: 49 13:24:44 -102.132802 8.0730 BFGS: 50 13:24:45 -103.147947 7.8695 BFGS: 51 13:24:45 -103.961101 7.6020 BFGS: 52 13:24:45 -104.690291 7.2684 BFGS: 53 13:24:45 -105.375266 6.9042 BFGS: 54 13:24:45 -106.064828 6.5107 BFGS: 55 13:24:45 -106.752361 6.1130 BFGS: 56 13:24:45 -107.481164 5.7048 BFGS: 57 13:24:45 -108.188233 5.3017 BFGS: 58 13:24:45 -108.906204 4.8962 BFGS: 59 13:24:45 -109.588869 4.5068 BFGS: 60 13:24:45 -110.242002 4.1235 BFGS: 61 13:24:45 -110.838411 3.7579 BFGS: 62 13:24:45 -111.391081 3.4093 BFGS: 63 13:24:45 -111.885606 3.0789 BFGS: 64 13:24:46 -112.336552 2.7664 BFGS: 65 13:24:46 -112.750127 2.7574 BFGS: 66 13:24:46 -113.137794 3.0358 BFGS: 67 13:24:46 -113.507977 3.3036 BFGS: 68 13:24:46 -113.867560 3.5593 BFGS: 69 13:24:46 -114.223598 3.8029 BFGS: 70 13:24:46 -114.580495 4.0334 BFGS: 71 13:24:46 -114.941596 4.2497 BFGS: 72 13:24:46 -115.308715 4.4500 BFGS: 73 13:24:46 -115.684144 4.6328 BFGS: 74 13:24:46 -116.067881 4.7950 BFGS: 75 13:24:46 -116.458915 4.9324 BFGS: 76 13:24:46 -116.855080 5.0429 BFGS: 77 13:24:46 -117.257655 5.1169 BFGS: 78 13:24:46 -117.663019 5.1480 BFGS: 79 13:24:47 -118.056692 5.1292 BFGS: 80 13:24:47 -118.450822 5.0513 BFGS: 81 13:24:47 -118.816287 4.9104 BFGS: 82 13:24:47 -119.186612 4.6811 BFGS: 83 13:24:47 -119.506342 4.4067 BFGS: 84 13:24:47 -119.844275 3.9850 BFGS: 85 13:24:47 -120.096619 3.5578 BFGS: 86 13:24:47 -120.378807 2.9184 BFGS: 87 13:24:47 -120.564315 2.3749 BFGS: 88 13:24:47 -120.756135 1.8249 BFGS: 89 13:24:47 -120.881891 1.5458 BFGS: 90 13:24:47 -120.989618 1.2860 BFGS: 91 13:24:48 -121.055149 0.9516 BFGS: 92 13:24:48 -121.100838 0.9414 BFGS: 93 13:24:48 -121.125943 1.3119 BFGS: 94 13:24:48 -121.147172 1.4726 BFGS: 95 13:24:48 -121.166772 1.5345 BFGS: 96 13:24:48 -121.188965 1.4872 BFGS: 97 13:24:48 -121.212660 1.4269 BFGS: 98 13:24:48 -121.237666 1.3549 BFGS: 99 13:24:48 -121.263118 1.3095 BFGS: 100 13:24:48 -121.288799 1.4013 BFGS: 101 13:24:48 -121.314704 1.4796 BFGS: 102 13:24:48 -121.341674 1.5504 BFGS: 103 13:24:48 -121.370421 1.6132 BFGS: 104 13:24:48 -121.401151 1.6664 BFGS: 105 13:24:49 -121.434116 1.7081 BFGS: 106 13:24:49 -121.469268 1.7405 BFGS: 107 13:24:49 -121.506785 1.7624 BFGS: 108 13:24:49 -121.546689 1.7748 BFGS: 109 13:24:49 -121.589101 1.7787 BFGS: 110 13:24:49 -121.634181 1.7730 BFGS: 111 13:24:49 -121.681837 1.7600 BFGS: 112 13:24:49 -121.732063 1.7412 BFGS: 113 13:24:49 -121.784923 1.7170 BFGS: 114 13:24:49 -121.840424 1.6880 BFGS: 115 13:24:49 -121.898612 1.6549 BFGS: 116 13:24:49 -121.959528 1.6178 BFGS: 117 13:24:50 -122.023282 1.5805 BFGS: 118 13:24:50 -122.090820 1.5869 BFGS: 119 13:24:50 -122.160220 1.6191 BFGS: 120 13:24:50 -122.233199 1.6589 BFGS: 121 13:24:50 -122.308666 1.7054 BFGS: 122 13:24:50 -122.388314 1.7586 BFGS: 123 13:24:50 -122.470554 1.7885 BFGS: 124 13:24:50 -122.556732 1.8341 BFGS: 125 13:24:50 -122.643707 1.8516 BFGS: 126 13:24:50 -122.737548 1.9514 BFGS: 127 13:24:50 -122.830591 2.0286 BFGS: 128 13:24:50 -122.925138 1.9315 BFGS: 129 13:24:50 -123.020758 1.9251 BFGS: 130 13:24:51 -123.104339 1.8925 BFGS: 131 13:24:51 -123.175676 5.2207 BFGS: 132 13:24:51 -123.286576 5.1677 BFGS: 133 13:24:51 -123.402782 5.0307 BFGS: 134 13:24:51 -123.520183 4.9076 BFGS: 135 13:24:51 -123.640170 4.7931 BFGS: 136 13:24:51 -123.762757 4.6788 BFGS: 137 13:24:51 -123.887898 4.5725 BFGS: 138 13:24:51 -124.015877 4.4675 BFGS: 139 13:24:51 -124.146356 4.3727 BFGS: 140 13:24:51 -124.279604 4.2815 BFGS: 141 13:24:51 -124.415699 4.1904 BFGS: 142 13:24:51 -124.554730 4.1037 BFGS: 143 13:24:52 -124.696412 4.0259 BFGS: 144 13:24:52 -124.840988 3.9485 BFGS: 145 13:24:52 -124.988383 3.8761 BFGS: 146 13:24:52 -125.138651 3.8038 BFGS: 147 13:24:52 -125.291722 3.7409 BFGS: 148 13:24:52 -125.448122 3.6697 BFGS: 149 13:24:52 -125.607068 3.6127 BFGS: 150 13:24:52 -125.769072 3.5502 BFGS: 151 13:24:52 -125.933858 3.4967 BFGS: 152 13:24:52 -126.101510 3.4430 BFGS: 153 13:24:52 -126.271622 3.3946 BFGS: 154 13:24:52 -126.445005 3.3377 BFGS: 155 13:24:52 -126.620734 3.2997 BFGS: 156 13:24:53 -126.799508 3.3156 BFGS: 157 13:24:53 -126.980598 3.3551 BFGS: 158 13:24:53 -127.164574 3.3952 BFGS: 159 13:24:53 -127.350799 3.4360 BFGS: 160 13:24:53 -127.539836 3.4758 BFGS: 161 13:24:53 -127.730906 3.5149 BFGS: 162 13:24:53 -127.924697 3.5546 BFGS: 163 13:24:53 -128.120296 3.5941 BFGS: 164 13:24:53 -128.318735 3.6332 BFGS: 165 13:24:53 -128.518319 3.6699 BFGS: 166 13:24:53 -128.721156 3.7093 BFGS: 167 13:24:53 -128.923819 3.7448 BFGS: 168 13:24:53 -129.132108 3.7869 BFGS: 169 13:24:53 -129.315200 3.7945 BFGS: 170 13:24:53 -129.519710 3.9298 BFGS: 171 13:24:53 -129.732765 3.8859 BFGS: 172 13:24:53 -129.945840 3.8723 BFGS: 173 13:24:53 -130.159863 3.9142 BFGS: 174 13:24:53 -130.375685 3.9343 BFGS: 175 13:24:53 -130.576711 3.8431 BFGS: 176 13:24:54 -130.802777 3.8936 BFGS: 177 13:24:54 -131.046650 4.0010 BFGS: 178 13:24:54 -131.261025 4.0007 BFGS: 179 13:24:54 -131.475227 4.0008 BFGS: 180 13:24:54 -131.689158 3.9977 BFGS: 181 13:24:54 -131.902366 3.9952 BFGS: 182 13:24:54 -132.114330 3.9869 BFGS: 183 13:24:54 -132.324531 3.9750 BFGS: 184 13:24:54 -132.531910 3.9570 BFGS: 185 13:24:54 -132.734655 3.9317 BFGS: 186 13:24:54 -132.929880 4.3393 BFGS: 187 13:24:54 -133.111986 5.2654 BFGS: 188 13:24:54 -133.275203 6.3616 BFGS: 189 13:24:54 -133.500862 5.5629 BFGS: 190 13:24:54 -133.688573 5.6565 BFGS: 191 13:24:54 -133.878332 5.7887 BFGS: 192 13:24:54 -134.069797 5.8744 BFGS: 193 13:24:54 -134.262923 5.9567 BFGS: 194 13:24:54 -134.457316 6.0243 BFGS: 195 13:24:54 -134.652838 6.0870 BFGS: 196 13:24:54 -134.849373 6.1402 BFGS: 197 13:24:54 -135.046739 6.1872 BFGS: 198 13:24:55 -135.244800 6.2287 BFGS: 199 13:24:55 -135.443460 6.2643 BFGS: 200 13:24:55 -135.642598 6.2947 BFGS: 201 13:24:55 -135.842106 6.3201 BFGS: 202 13:24:55 -136.041891 6.3408 BFGS: 203 13:24:55 -136.241863 6.3570 BFGS: 204 13:24:55 -136.441935 6.3688 BFGS: 205 13:24:55 -136.642021 6.3763 BFGS: 206 13:24:55 -136.842039 6.3795 BFGS: 207 13:24:55 -137.041905 6.3786 BFGS: 208 13:24:56 -137.241535 6.3736 BFGS: 209 13:24:56 -137.440847 6.3646 BFGS: 210 13:24:56 -137.639757 6.3516 BFGS: 211 13:24:56 -137.838181 6.3347 BFGS: 212 13:24:56 -138.036033 6.3139 BFGS: 213 13:24:56 -138.233230 6.2893 BFGS: 214 13:24:56 -138.429685 6.2609 BFGS: 215 13:24:56 -138.625314 6.2288 BFGS: 216 13:24:56 -138.820031 6.1931 BFGS: 217 13:24:56 -139.013874 6.1608 BFGS: 218 13:24:56 -139.206431 6.1280 BFGS: 219 13:24:57 -139.398431 6.0865 BFGS: 220 13:24:57 -139.589127 6.0333 BFGS: 221 13:24:57 -139.778436 5.9847 BFGS: 222 13:24:57 -139.966427 5.9275 BFGS: 223 13:24:57 -140.152925 5.8684 BFGS: 224 13:24:57 -140.337836 5.8059 BFGS: 225 13:24:57 -140.521145 5.7407 BFGS: 226 13:24:57 -140.702702 5.6715 BFGS: 227 13:24:57 -140.882504 5.6109 BFGS: 228 13:24:57 -141.060416 5.5349 BFGS: 229 13:24:57 -141.236802 5.4646 BFGS: 230 13:24:58 -141.410974 5.3802 BFGS: 231 13:24:58 -141.583169 5.3033 BFGS: 232 13:24:58 -141.753163 5.2166 BFGS: 233 13:24:58 -141.920997 5.1318 BFGS: 234 13:24:58 -142.086530 5.0423 BFGS: 235 13:24:58 -142.249772 4.9526 BFGS: 236 13:24:58 -142.410641 4.8598 BFGS: 237 13:24:58 -142.569098 4.7659 BFGS: 238 13:24:58 -142.725092 4.6720 BFGS: 239 13:24:58 -142.878636 4.5751 BFGS: 240 13:24:59 -143.029631 4.4765 BFGS: 241 13:24:59 -143.178070 4.3770 BFGS: 242 13:24:59 -143.323904 4.2760 BFGS: 243 13:24:59 -143.467264 4.1897 BFGS: 244 13:24:59 -143.607959 4.0687 BFGS: 245 13:24:59 -143.746044 3.9717 BFGS: 246 13:24:59 -143.881463 3.8640 BFGS: 247 13:24:59 -144.014087 3.7636 BFGS: 248 13:24:59 -144.144335 3.6605 BFGS: 249 13:25:00 -144.271722 3.5530 BFGS: 250 13:25:00 -144.396533 3.4529 BFGS: 251 13:25:00 -144.518620 3.3466 BFGS: 252 13:25:00 -144.638068 3.2426 BFGS: 253 13:25:00 -144.754774 3.1370 BFGS: 254 13:25:00 -144.868835 3.0330 BFGS: 255 13:25:00 -144.980183 2.9285 BFGS: 256 13:25:00 -145.088901 2.8253 BFGS: 257 13:25:01 -145.194984 2.7234 BFGS: 258 13:25:01 -145.298494 2.6291 BFGS: 259 13:25:01 -145.399471 2.5225 BFGS: 260 13:25:01 -145.497888 2.4241 BFGS: 261 13:25:01 -145.593724 2.3242 BFGS: 262 13:25:01 -145.687124 2.2260 BFGS: 263 13:25:01 -145.778004 2.1304 BFGS: 264 13:25:01 -145.866474 2.0357 BFGS: 265 13:25:02 -145.952525 1.9404 BFGS: 266 13:25:02 -146.036186 1.8570 BFGS: 267 13:25:02 -146.117724 1.7692 BFGS: 268 13:25:02 -146.196935 1.6932 BFGS: 269 13:25:02 -146.274234 1.5976 BFGS: 270 13:25:02 -146.348827 1.5169 BFGS: 271 13:25:02 -146.421592 1.4287 BFGS: 272 13:25:03 -146.491730 1.3908 BFGS: 273 13:25:03 -146.560103 1.3545 BFGS: 274 13:25:03 -146.625896 1.3244 BFGS: 275 13:25:03 -146.690043 1.2894 BFGS: 276 13:25:03 -146.751676 1.2599 BFGS: 277 13:25:03 -146.811748 1.2234 BFGS: 278 13:25:04 -146.869372 1.1941 BFGS: 279 13:25:04 -146.925470 1.1582 BFGS: 280 13:25:04 -146.979239 1.1290 BFGS: 281 13:25:04 -147.031499 1.0937 BFGS: 282 13:25:04 -147.081569 1.0646 BFGS: 283 13:25:04 -147.130137 1.0303 BFGS: 284 13:25:04 -147.176662 1.0011 BFGS: 285 13:25:04 -147.221695 0.9675 BFGS: 286 13:25:05 -147.264811 0.9384 BFGS: 287 13:25:05 -147.306454 0.9058 BFGS: 288 13:25:05 -147.346298 0.8769 BFGS: 289 13:25:05 -147.384699 0.8450 BFGS: 290 13:25:05 -147.421405 0.8167 BFGS: 291 13:25:05 -147.456777 0.7856 BFGS: 292 13:25:05 -147.490573 0.7590 BFGS: 293 13:25:06 -147.523140 0.7275 BFGS: 294 13:25:06 -147.554099 0.7012 BFGS: 295 13:25:06 -147.583827 0.6708 BFGS: 296 13:25:06 -147.612065 0.6447 BFGS: 297 13:25:06 -147.639084 0.6155 BFGS: 298 13:25:06 -147.664926 0.5991 BFGS: 299 13:25:06 -147.689777 0.5744 BFGS: 300 13:25:07 -147.713481 0.5461 BFGS: 301 13:25:07 -147.735878 0.5211 BFGS: 302 13:25:07 -147.757151 0.4939 BFGS: 303 13:25:07 -147.777199 0.4698 BFGS: 304 13:25:07 -147.796173 0.4436 BFGS: 305 13:25:07 -147.813987 0.4198 BFGS: 306 13:25:07 -147.830765 0.4089 BFGS: 307 13:25:07 -147.846443 0.4087 BFGS: 308 13:25:08 -147.861123 0.4095 BFGS: 309 13:25:08 -147.874758 0.4056 BFGS: 310 13:25:08 -147.887438 0.4031 BFGS: 311 13:25:08 -147.899124 0.3957 BFGS: 312 13:25:08 -147.909909 0.3899 BFGS: 313 13:25:08 -147.919751 0.3775 BFGS: 314 13:25:08 -147.928742 0.3686 BFGS: 315 13:25:08 -147.936850 0.3538 BFGS: 316 13:25:09 -147.944140 0.3417 BFGS: 317 13:25:09 -147.950574 0.3224 BFGS: 318 13:25:09 -147.956229 0.3072 BFGS: 319 13:25:09 -147.961074 0.2836 BFGS: 320 13:25:09 -147.965177 0.2649 BFGS: 321 13:25:09 -147.968545 0.2411 BFGS: 322 13:25:09 -147.971209 0.2172 BFGS: 323 13:25:10 -147.973178 0.1816 BFGS: 324 13:25:10 -147.974611 0.1544 BFGS: 325 13:25:10 -147.975376 0.1106 BFGS: 326 13:25:10 -147.975531 0.0993 BFGS: 327 13:25:10 -147.975552 0.0692 BFGS: 328 13:25:10 -147.975584 0.0511 BFGS: 329 13:25:10 -147.975659 0.0473 BFGS: 330 13:25:11 -147.975677 0.0570 BFGS: 331 13:25:11 -147.975728 0.0871 BFGS: 332 13:25:11 -147.975811 0.1276 BFGS: 333 13:25:11 -147.975927 0.1577 BFGS: 334 13:25:11 -147.975993 0.1109 BFGS: 335 13:25:11 -147.976035 0.0116 BFGS: 336 13:25:11 -147.976035 0.0026 BFGS: 337 13:25:12 -147.976035 0.0015 BFGS: 338 13:25:12 -147.976035 0.0005 BFGS: 339 13:25:12 -147.976035 0.0003 BFGS: 340 13:25:12 -147.976035 0.0002 BFGS: 341 13:25:12 -147.976035 0.0000 BFGS: 342 13:25:12 -147.976035 0.0000 BFGS: 343 13:25:12 -147.976035 0.0000 BFGS: 344 13:25:13 -147.976035 0.0000 BFGS: 345 13:25:13 -147.976035 0.0000 Minimization converged after 345 steps. Maximum force component: 2.468235593938284e-09 eV/Angstrom Maximum stress component: 4.819405569787234e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[7.51262404e-34 7.17956731e-34 6.08652695e-01] [3.29258432e-34 0.00000000e+00 1.08652695e-01] [3.33333333e-01 6.66666667e-01 9.37699732e-01] [6.66666667e-01 3.33333333e-01 4.37699732e-01] [3.33333333e-01 6.66666667e-01 3.57402722e-01] [6.66666667e-01 3.33333333e-01 8.57402722e-01] [1.31541837e-01 8.68458163e-01 3.19534769e-01] [1.31541837e-01 2.63083674e-01 3.19534769e-01] [7.36916326e-01 8.68458163e-01 3.19534769e-01] [8.68458163e-01 1.31541837e-01 8.19534769e-01] [8.68458163e-01 7.36916326e-01 8.19534769e-01] [2.63083674e-01 1.31541837e-01 8.19534769e-01] [3.33333333e-01 6.66666667e-01 2.36336054e-01] [6.66666667e-01 3.33333333e-01 7.36336054e-01]] cellpar = Cell([[3.2880226090602145, 1.3204818220420578e-16, -4.493727692846144e-36], [-1.6440113045301072, 2.8475111076636868, -6.025728677751e-36], [-5.163553370810675e-37, -2.62713587277101e-35, 15.412738728672492]]) forces = [[-4.81644157e-48 -2.45053077e-46 1.43766415e-10] [-4.81644157e-48 -2.45053077e-46 1.43766415e-10] [ 1.26492794e-47 6.43575716e-46 -3.77569522e-10] [ 1.26492794e-47 6.43575716e-46 -3.77569522e-10] [-7.89996281e-47 -4.01937856e-45 2.35806729e-09] [-7.89996281e-47 -4.01937856e-45 2.35806729e-09] [-1.00340361e-09 5.79315346e-10 1.14657987e-10] [ 5.87321225e-26 -1.15863069e-09 1.14657987e-10] [ 1.00340361e-09 5.79315346e-10 1.14657987e-10] [ 1.00340361e-09 -5.79315346e-10 1.14657987e-10] [ 4.46654541e-26 1.15863069e-09 1.14657987e-10] [-1.00340361e-09 -5.79315346e-10 1.14657987e-10] [ 8.26904708e-47 4.20716291e-45 -2.46823559e-09] [ 8.26904708e-47 4.20716291e-45 -2.46823559e-09]] stress = [-4.40865172e-11 -4.40865172e-11 -4.81940557e-11 -1.75043016e-45 -5.99176834e-46 -7.72475722e-27] energy per atom = -10.569716814657491 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0