element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:14:06 -284.667175 17.1640 BFGS: 1 16:14:06 -289.300789 15.8891 BFGS: 2 16:14:07 -291.799788 15.2602 BFGS: 3 16:14:07 -294.015044 15.2124 BFGS: 4 16:14:07 -296.122906 14.8229 BFGS: 5 16:14:07 -298.202581 14.4941 BFGS: 6 16:14:07 -300.234204 14.2244 BFGS: 7 16:14:07 -302.143999 13.4934 BFGS: 8 16:14:07 -304.013859 13.0544 BFGS: 9 16:14:07 -305.793158 12.5240 BFGS: 10 16:14:07 -307.499065 11.8968 BFGS: 11 16:14:07 -309.172264 11.3590 BFGS: 12 16:14:07 -310.852019 10.8411 BFGS: 13 16:14:07 -312.547512 10.3091 BFGS: 14 16:14:07 -314.353959 9.8849 BFGS: 15 16:14:07 -316.377252 9.5211 BFGS: 16 16:14:07 -318.852787 9.5856 BFGS: 17 16:14:07 -321.927598 10.1271 BFGS: 18 16:14:07 -325.872856 11.1486 BFGS: 19 16:14:07 -328.580118 15.9130 BFGS: 20 16:14:07 -334.013686 15.6699 BFGS: 21 16:14:07 -338.509035 22.8966 BFGS: 22 16:14:07 -344.853541 19.3607 BFGS: 23 16:14:07 -350.949546 20.8206 BFGS: 24 16:14:07 -356.978043 22.3857 BFGS: 25 16:14:07 -362.779190 23.8391 BFGS: 26 16:14:07 -368.350046 25.1803 BFGS: 27 16:14:08 -373.750392 26.4026 BFGS: 28 16:14:08 -379.047877 27.5193 BFGS: 29 16:14:08 -384.305188 28.5617 BFGS: 30 16:14:08 -389.549534 29.5361 BFGS: 31 16:14:08 -394.792503 30.4565 BFGS: 32 16:14:08 -400.029221 31.3460 BFGS: 33 16:14:08 -405.257293 32.1402 BFGS: 34 16:14:08 -410.476152 32.9169 BFGS: 35 16:14:08 -415.681599 33.6243 BFGS: 36 16:14:08 -420.847059 34.2953 BFGS: 37 16:14:08 -425.963917 34.9202 BFGS: 38 16:14:08 -431.035968 35.5019 BFGS: 39 16:14:08 -436.015742 36.0331 BFGS: 40 16:14:08 -440.898700 36.5160 BFGS: 41 16:14:08 -445.658047 36.9483 BFGS: 42 16:14:08 -450.281748 37.3128 BFGS: 43 16:14:08 -454.762196 37.6503 BFGS: 44 16:14:08 -459.073669 37.9337 BFGS: 45 16:14:08 -463.208229 38.1652 BFGS: 46 16:14:08 -467.179927 38.3347 BFGS: 47 16:14:08 -471.002729 38.4762 BFGS: 48 16:14:09 -474.697395 38.5771 BFGS: 49 16:14:09 -478.284014 38.6278 BFGS: 50 16:14:09 -481.786841 38.6414 BFGS: 51 16:14:09 -485.218945 38.6177 BFGS: 52 16:14:09 -488.604019 38.5613 BFGS: 53 16:14:09 -491.958199 38.4906 BFGS: 54 16:14:09 -495.292059 38.4284 BFGS: 55 16:14:09 -498.615355 38.3692 BFGS: 56 16:14:09 -501.942957 38.3328 BFGS: 57 16:14:09 -505.281500 38.2664 BFGS: 58 16:14:09 -508.651451 38.1869 BFGS: 59 16:14:09 -512.045030 38.0868 BFGS: 60 16:14:09 -515.466264 38.0334 BFGS: 61 16:14:09 -518.890407 37.8899 BFGS: 62 16:14:09 -522.327554 37.6902 BFGS: 63 16:14:09 -525.775942 37.4025 BFGS: 64 16:14:10 -529.257395 37.0429 BFGS: 65 16:14:10 -532.781049 36.5651 BFGS: 66 16:14:10 -536.195080 36.1121 BFGS: 67 16:14:10 -539.505495 37.1241 BFGS: 68 16:14:10 -542.688081 38.0696 BFGS: 69 16:14:10 -545.753599 38.9812 BFGS: 70 16:14:10 -548.711999 39.8300 BFGS: 71 16:14:10 -551.581659 40.6363 BFGS: 72 16:14:10 -554.380272 41.3534 BFGS: 73 16:14:10 -557.121813 42.0316 BFGS: 74 16:14:10 -559.827877 42.7017 BFGS: 75 16:14:10 -562.512593 45.7142 BFGS: 76 16:14:10 -565.183309 48.7444 BFGS: 77 16:14:10 -567.847065 51.8444 BFGS: 78 16:14:11 -570.501868 54.9530 BFGS: 79 16:14:11 -573.150941 58.1105 BFGS: 80 16:14:11 -575.794930 61.2245 BFGS: 81 16:14:11 -578.411568 64.3984 BFGS: 82 16:14:11 -580.998738 67.4176 BFGS: 83 16:14:11 -583.520703 70.4674 BFGS: 84 16:14:11 -585.998532 73.2907 BFGS: 85 16:14:11 -588.354551 75.9977 BFGS: 86 16:14:11 -590.620579 78.6113 BFGS: 87 16:14:11 -592.735597 80.7297 BFGS: 88 16:14:11 -594.737119 83.1897 BFGS: 89 16:14:11 -596.585002 84.5273 BFGS: 90 16:14:11 -598.343791 86.9238 BFGS: 91 16:14:11 -599.972616 87.8608 BFGS: 92 16:14:11 -601.520500 89.6352 BFGS: 93 16:14:12 -602.982230 90.6352 BFGS: 94 16:14:12 -604.381148 91.9139 BFGS: 95 16:14:12 -605.726406 92.8454 BFGS: 96 16:14:12 -607.033513 93.8380 BFGS: 97 16:14:12 -608.309550 94.6658 BFGS: 98 16:14:12 -609.562239 95.4951 BFGS: 99 16:14:12 -610.800134 96.2281 BFGS: 100 16:14:12 -612.025541 96.9232 BFGS: 101 16:14:12 -613.243785 97.5669 BFGS: 102 16:14:12 -614.454853 98.1643 BFGS: 103 16:14:12 -615.659055 98.7131 BFGS: 104 16:14:12 -616.856765 99.2164 BFGS: 105 16:14:12 -618.048333 99.6692 BFGS: 106 16:14:12 -619.235471 100.0715 BFGS: 107 16:14:13 -620.415023 100.4486 BFGS: 108 16:14:13 -621.589421 102.0570 BFGS: 109 16:14:13 -622.757701 103.6675 BFGS: 110 16:14:13 -623.921434 105.2861 BFGS: 111 16:14:13 -625.078919 106.8463 BFGS: 112 16:14:13 -626.229227 108.4233 BFGS: 113 16:14:13 -627.371828 109.9169 BFGS: 114 16:14:13 -628.507835 111.4847 BFGS: 115 16:14:13 -629.634943 112.8708 BFGS: 116 16:14:13 -630.752897 114.4271 BFGS: 117 16:14:13 -631.859018 115.6337 BFGS: 118 16:14:13 -632.955133 117.2324 BFGS: 119 16:14:13 -634.037506 118.2772 BFGS: 120 16:14:14 -635.108510 119.7006 BFGS: 121 16:14:14 -636.164292 120.7857 BFGS: 122 16:14:14 -637.205777 121.8916 BFGS: 123 16:14:14 -638.230887 123.0021 BFGS: 124 16:14:14 -639.242406 123.7214 BFGS: 125 16:14:14 -640.235270 124.8916 BFGS: 126 16:14:14 -641.214424 124.9551 BFGS: 127 16:14:14 -642.172541 126.2544 BFGS: 128 16:14:14 -643.116859 125.8934 BFGS: 129 16:14:14 -644.053300 126.5380 BFGS: 130 16:14:14 -644.985171 126.1544 BFGS: 131 16:14:14 -645.934133 125.9331 BFGS: 132 16:14:14 -646.905994 125.2887 BFGS: 133 16:14:15 -647.949120 123.9340 BFGS: 134 16:14:15 -648.960001 122.9324 BFGS: 135 16:14:15 -649.892370 121.0613 BFGS: 136 16:14:15 -650.836953 119.7028 BFGS: 137 16:14:15 -651.761150 117.9142 BFGS: 138 16:14:15 -652.666605 117.6776 BFGS: 139 16:14:15 -653.560166 117.8155 BFGS: 140 16:14:15 -654.435463 117.8078 BFGS: 141 16:14:15 -655.301990 117.6861 BFGS: 142 16:14:15 -656.159377 117.4911 BFGS: 143 16:14:15 -657.011600 117.2186 BFGS: 144 16:14:15 -657.858037 116.8966 BFGS: 145 16:14:15 -658.700074 116.5327 BFGS: 146 16:14:16 -659.540785 116.1309 BFGS: 147 16:14:16 -660.379925 115.6935 BFGS: 148 16:14:16 -661.218797 115.2231 BFGS: 149 16:14:16 -662.057535 114.7202 BFGS: 150 16:14:16 -662.896947 114.1858 BFGS: 151 16:14:16 -663.737113 113.6197 BFGS: 152 16:14:16 -664.578657 113.0222 BFGS: 153 16:14:16 -665.421679 112.4042 BFGS: 154 16:14:16 -666.266283 111.7354 BFGS: 155 16:14:16 -667.112760 111.0455 BFGS: 156 16:14:16 -667.960648 110.3339 BFGS: 157 16:14:16 -668.812052 109.5798 BFGS: 158 16:14:17 -669.665804 108.8164 BFGS: 159 16:14:17 -670.520714 107.9992 BFGS: 160 16:14:17 -671.380386 107.1545 BFGS: 161 16:14:17 -672.241043 106.2694 BFGS: 162 16:14:17 -673.106668 105.3666 BFGS: 163 16:14:17 -673.971865 104.4238 BFGS: 164 16:14:17 -674.843377 103.4722 BFGS: 165 16:14:17 -675.712905 102.4861 BFGS: 166 16:14:17 -676.589980 101.4688 BFGS: 167 16:14:17 -677.465294 100.4308 BFGS: 168 16:14:17 -678.347390 99.3805 BFGS: 169 16:14:17 -679.224921 98.2763 BFGS: 170 16:14:18 -680.112457 97.1750 BFGS: 171 16:14:18 -680.994176 96.0179 BFGS: 172 16:14:18 -681.884699 94.8701 BFGS: 173 16:14:18 -682.769363 93.6735 BFGS: 174 16:14:18 -683.661333 92.4602 BFGS: 175 16:14:18 -684.549112 91.2268 BFGS: 176 16:14:18 -685.442510 89.9662 BFGS: 177 16:14:18 -686.331987 88.6770 BFGS: 178 16:14:18 -687.224932 87.3749 BFGS: 179 16:14:18 -688.114831 86.1000 BFGS: 180 16:14:18 -688.999999 84.7605 BFGS: 181 16:14:18 -689.892110 83.4038 BFGS: 182 16:14:18 -690.778684 82.0199 BFGS: 183 16:14:19 -691.666574 80.6370 BFGS: 184 16:14:19 -692.548691 79.2421 BFGS: 185 16:14:19 -693.429179 77.8315 BFGS: 186 16:14:19 -694.305762 76.3909 BFGS: 187 16:14:19 -695.179562 75.2876 BFGS: 188 16:14:19 -696.048239 74.7634 BFGS: 189 16:14:19 -696.912264 74.1895 BFGS: 190 16:14:19 -697.768742 73.6083 BFGS: 191 16:14:19 -698.618860 72.9896 BFGS: 192 16:14:19 -699.462562 72.3618 BFGS: 193 16:14:19 -700.298755 71.6977 BFGS: 194 16:14:19 -701.127303 71.0236 BFGS: 195 16:14:20 -701.947295 70.3124 BFGS: 196 16:14:20 -702.757703 69.6005 BFGS: 197 16:14:20 -703.558458 68.8502 BFGS: 198 16:14:20 -704.349536 68.0933 BFGS: 199 16:14:20 -705.128873 67.3110 BFGS: 200 16:14:20 -705.896476 66.5161 BFGS: 201 16:14:20 -706.651411 65.6984 BFGS: 202 16:14:20 -707.393148 64.8694 BFGS: 203 16:14:20 -708.120900 64.0198 BFGS: 204 16:14:20 -708.834068 63.1593 BFGS: 205 16:14:20 -709.531985 62.2906 BFGS: 206 16:14:20 -710.214674 61.4002 BFGS: 207 16:14:20 -710.880603 60.5072 BFGS: 208 16:14:21 -711.530063 59.5827 BFGS: 209 16:14:21 -712.160078 58.6594 BFGS: 210 16:14:21 -712.771648 57.7158 BFGS: 211 16:14:21 -713.363256 56.7657 BFGS: 212 16:14:21 -713.934915 55.8017 BFGS: 213 16:14:21 -714.485746 54.8283 BFGS: 214 16:14:21 -715.015518 53.8430 BFGS: 215 16:14:21 -715.523757 52.8469 BFGS: 216 16:14:21 -716.010346 51.8386 BFGS: 217 16:14:22 -716.475368 50.8143 BFGS: 218 16:14:22 -716.918310 49.7862 BFGS: 219 16:14:22 -717.341257 48.7314 BFGS: 220 16:14:22 -717.744584 47.6598 BFGS: 221 16:14:22 -718.130959 46.5605 BFGS: 222 16:14:22 -718.503800 45.4270 BFGS: 223 16:14:22 -718.869327 44.2449 BFGS: 224 16:14:22 -719.236053 42.9939 BFGS: 225 16:14:22 -719.623350 41.6188 BFGS: 226 16:14:22 -720.059054 40.1022 BFGS: 227 16:14:22 -720.613087 38.1570 BFGS: 228 16:14:22 -721.460383 35.1893 BFGS: 229 16:14:22 -722.126998 34.6691 BFGS: 230 16:14:23 -722.704291 34.8727 BFGS: 231 16:14:23 -723.268160 34.9140 BFGS: 232 16:14:23 -723.836205 34.8277 BFGS: 233 16:14:23 -724.414057 34.6372 BFGS: 234 16:14:23 -725.005122 34.3532 BFGS: 235 16:14:23 -725.610930 33.9799 BFGS: 236 16:14:23 -726.232285 33.5181 BFGS: 237 16:14:23 -726.869417 32.9670 BFGS: 238 16:14:23 -727.522681 32.3164 BFGS: 239 16:14:23 -728.178742 31.5817 BFGS: 240 16:14:23 -728.813778 30.7951 BFGS: 241 16:14:23 -729.429368 29.9385 BFGS: 242 16:14:24 -730.027820 29.0193 BFGS: 243 16:14:24 -730.609865 28.0321 BFGS: 244 16:14:24 -731.176120 26.9781 BFGS: 245 16:14:24 -731.726143 25.8539 BFGS: 246 16:14:24 -732.259969 24.6550 BFGS: 247 16:14:24 -732.775227 23.3763 BFGS: 248 16:14:24 -733.273671 22.0263 BFGS: 249 16:14:24 -733.752868 20.5877 BFGS: 250 16:14:24 -734.210361 19.0607 BFGS: 251 16:14:24 -734.645888 17.4484 BFGS: 252 16:14:24 -735.057092 15.7694 BFGS: 253 16:14:24 -735.442285 14.2722 BFGS: 254 16:14:24 -735.800691 13.9200 BFGS: 255 16:14:25 -736.129585 13.4284 BFGS: 256 16:14:25 -736.410430 12.8997 BFGS: 257 16:14:25 -736.606612 12.5723 BFGS: 258 16:14:25 -736.776214 12.4765 BFGS: 259 16:14:25 -736.933088 12.5442 BFGS: 260 16:14:25 -737.077445 12.7527 BFGS: 261 16:14:25 -737.206713 13.0557 BFGS: 262 16:14:25 -737.319544 13.4350 BFGS: 263 16:14:25 -737.412457 13.8664 BFGS: 264 16:14:25 -737.492220 14.3402 BFGS: 265 16:14:25 -737.570570 15.5320 BFGS: 266 16:14:25 -737.665583 16.9178 BFGS: 267 16:14:25 -737.800263 18.4192 BFGS: 268 16:14:26 -737.994595 20.0498 BFGS: 269 16:14:26 -738.261771 21.8092 BFGS: 270 16:14:26 -738.606772 23.6781 BFGS: 271 16:14:26 -739.024837 25.6305 BFGS: 272 16:14:26 -739.504169 27.6140 BFGS: 273 16:14:26 -740.026909 29.5723 BFGS: 274 16:14:26 -740.567813 31.4755 BFGS: 275 16:14:26 -741.174765 33.4210 BFGS: 276 16:14:26 -741.884575 35.4004 BFGS: 277 16:14:26 -742.752908 37.3974 BFGS: 278 16:14:26 -743.848297 39.3492 BFGS: 279 16:14:26 -745.211574 41.0921 BFGS: 280 16:14:26 -746.850119 42.4572 BFGS: 281 16:14:27 -748.711446 43.2879 BFGS: 282 16:14:27 -750.484338 43.5508 BFGS: 283 16:14:27 -752.292850 43.2221 BFGS: 284 16:14:27 -753.981967 41.9789 BFGS: 285 16:14:27 -755.345180 41.0459 BFGS: 286 16:14:27 -756.602322 40.1867 BFGS: 287 16:14:27 -757.578643 36.5825 BFGS: 288 16:14:27 -758.419341 38.1514 BFGS: 289 16:14:27 -759.147909 37.1054 BFGS: 290 16:14:27 -759.833642 36.6346 BFGS: 291 16:14:27 -760.505451 36.1584 BFGS: 292 16:14:27 -761.168059 35.7442 BFGS: 293 16:14:27 -761.824893 35.3540 BFGS: 294 16:14:28 -762.475947 34.9796 BFGS: 295 16:14:28 -763.118925 34.5950 BFGS: 296 16:14:28 -763.753856 34.2080 BFGS: 297 16:14:28 -764.379638 33.7983 BFGS: 298 16:14:28 -764.994203 33.3521 BFGS: 299 16:14:28 -765.596277 32.8727 BFGS: 300 16:14:28 -766.183836 32.3377 BFGS: 301 16:14:28 -766.754923 31.7560 BFGS: 302 16:14:28 -767.307572 31.1345 BFGS: 303 16:14:28 -767.840892 30.4463 BFGS: 304 16:14:28 -768.353303 29.6943 BFGS: 305 16:14:28 -768.837764 28.8997 BFGS: 306 16:14:28 -769.288661 28.0595 BFGS: 307 16:14:29 -769.707674 27.1781 BFGS: 308 16:14:29 -770.096351 26.2550 BFGS: 309 16:14:29 -770.456282 25.2939 BFGS: 310 16:14:29 -770.788758 24.2927 BFGS: 311 16:14:29 -771.095100 23.2501 BFGS: 312 16:14:29 -771.375952 22.1653 BFGS: 313 16:14:29 -771.632613 21.0406 BFGS: 314 16:14:29 -771.866248 19.8772 BFGS: 315 16:14:29 -772.078039 18.6740 BFGS: 316 16:14:29 -772.269216 17.4315 BFGS: 317 16:14:29 -772.441085 16.1489 BFGS: 318 16:14:29 -772.595049 14.8256 BFGS: 319 16:14:29 -772.732646 13.4605 BFGS: 320 16:14:30 -772.855589 12.0517 BFGS: 321 16:14:30 -772.965919 10.5969 BFGS: 322 16:14:30 -773.065276 9.1153 BFGS: 323 16:14:30 -773.154652 8.2510 BFGS: 324 16:14:30 -773.237541 8.0492 BFGS: 325 16:14:30 -773.317734 7.6899 BFGS: 326 16:14:30 -773.398615 7.1533 BFGS: 327 16:14:30 -773.483928 6.3966 BFGS: 328 16:14:30 -773.577193 5.3058 BFGS: 329 16:14:30 -773.681783 4.6842 BFGS: 330 16:14:30 -773.776919 4.0524 BFGS: 331 16:14:30 -773.821021 2.7350 BFGS: 332 16:14:31 -773.844942 1.4104 BFGS: 333 16:14:31 -773.849412 1.3383 BFGS: 334 16:14:31 -773.850664 1.3524 BFGS: 335 16:14:31 -773.852795 1.3131 BFGS: 336 16:14:31 -773.854496 1.1002 BFGS: 337 16:14:31 -773.855526 0.9326 BFGS: 338 16:14:31 -773.855952 0.8991 BFGS: 339 16:14:31 -773.856344 0.8290 BFGS: 340 16:14:31 -773.856986 0.7921 BFGS: 341 16:14:31 -773.857974 0.7617 BFGS: 342 16:14:31 -773.859404 0.6848 BFGS: 343 16:14:31 -773.861495 0.5978 BFGS: 344 16:14:31 -773.864220 0.5065 BFGS: 345 16:14:32 -773.866631 0.3115 BFGS: 346 16:14:32 -773.867699 0.1596 BFGS: 347 16:14:32 -773.867926 0.0812 BFGS: 348 16:14:32 -773.867974 0.0467 BFGS: 349 16:14:32 -773.867998 0.0305 BFGS: 350 16:14:32 -773.868009 0.0131 BFGS: 351 16:14:32 -773.868011 0.0081 BFGS: 352 16:14:32 -773.868011 0.0043 BFGS: 353 16:14:32 -773.868011 0.0013 BFGS: 354 16:14:32 -773.868011 0.0005 BFGS: 355 16:14:32 -773.868011 0.0002 BFGS: 356 16:14:32 -773.868011 0.0000 BFGS: 357 16:14:32 -773.868011 0.0000 BFGS: 358 16:14:33 -773.868011 0.0000 BFGS: 359 16:14:33 -773.868011 0.0000 BFGS: 360 16:14:33 -773.868011 0.0000 BFGS: 361 16:14:33 -773.868011 0.0000 BFGS: 362 16:14:33 -773.868011 0.0000 Minimization converged after 362 steps. Maximum force component: 4.350982216254047e-09 eV/Angstrom Maximum stress component: 3.627583580748256e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.27364631e-02 1.56471643e-30 3.09799822e-01] [9.67263537e-01 0.00000000e+00 6.90200178e-01] [5.32736463e-01 5.00000000e-01 3.09799822e-01] [4.67263537e-01 5.00000000e-01 6.90200178e-01] [6.52364691e-01 0.00000000e+00 5.42244238e-01] [3.47635309e-01 0.00000000e+00 4.57755762e-01] [1.52364691e-01 5.00000000e-01 5.42244238e-01] [8.47635309e-01 5.00000000e-01 4.57755762e-01] [2.26378907e-01 0.00000000e+00 1.83003988e-01] [7.73621093e-01 0.00000000e+00 8.16996012e-01] [7.26378907e-01 5.00000000e-01 1.83003988e-01] [2.73621093e-01 5.00000000e-01 8.16996012e-01] [8.99296599e-01 1.24985847e-32 8.39675033e-02] [1.00703401e-01 4.25483735e-33 9.16032497e-01] [3.99296599e-01 5.00000000e-01 8.39675033e-02] [6.00703401e-01 5.00000000e-01 9.16032497e-01]] cellpar = Cell([[7.209076319064881, 1.4051099775294195e-17, 1.827658082897074], [-2.0461734861911038e-17, 1.4484633186462585, -5.953173536907755e-18], [-0.17438659532677667, -3.0920946228786496e-17, 3.68054627712882]]) forces = [[-3.30930213e-09 -1.40116287e-27 -1.45393953e-09] [ 3.30930213e-09 1.40116287e-27 1.45393953e-09] [-3.30930213e-09 -1.40116287e-27 -1.45393953e-09] [ 3.30930213e-09 1.40116287e-27 1.45393953e-09] [-6.89878077e-10 -3.85030843e-26 4.35098222e-09] [ 6.89878077e-10 3.85030843e-26 -4.35098222e-09] [-6.89878077e-10 -3.85030843e-26 4.35098222e-09] [ 6.89878077e-10 3.85030843e-26 -4.35098222e-09] [ 2.29692570e-09 2.40297439e-26 -1.79920569e-09] [-2.29692570e-09 -2.40297439e-26 1.79920569e-09] [ 2.29692570e-09 2.40297439e-26 -1.79920569e-09] [-2.29692570e-09 -2.40297439e-26 1.79920569e-09] [-3.77872729e-09 -2.47927936e-27 -1.55307537e-09] [ 3.77872729e-09 2.47927936e-27 1.55307537e-09] [-3.77872729e-09 -2.47927936e-27 -1.55307537e-09] [ 3.77872729e-09 2.47927936e-27 1.55307537e-09]] stress = [-1.15213143e-10 -3.62758358e-10 2.16370042e-10 8.20401287e-26 5.17424071e-11 -1.24122948e-27] energy per atom = -48.36675070986305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0