element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 17:28:42 -1867.620461 10.8832 BFGS: 1 17:28:42 -1947.041379 5.1105 BFGS: 2 17:28:42 -1948.527078 7.5093 BFGS: 3 17:28:42 -1927.133035 7.1017 BFGS: 4 17:28:44 -1944.808937 7.8476 BFGS: 5 17:28:45 -1916.312013 11.8274 BFGS: 6 17:28:47 -1943.600426 5.7151 BFGS: 7 17:28:50 -1944.381868 10.4107 BFGS: 8 17:28:52 -1953.951010 3.4990 BFGS: 9 17:28:53 -1956.053377 6.0145 BFGS: 10 17:28:54 -1955.410501 6.5446 BFGS: 11 17:28:55 -1957.834420 3.7902 BFGS: 12 17:28:56 -1958.364953 3.1911 BFGS: 13 17:28:57 -1958.881334 1.8703 BFGS: 14 17:28:58 -1959.094208 1.0104 BFGS: 15 17:28:59 -1959.148070 0.2231 BFGS: 16 17:29:01 -1959.152573 0.0619 BFGS: 17 17:29:02 -1959.153141 0.0902 BFGS: 18 17:29:03 -1959.153839 0.0879 BFGS: 19 17:29:05 -1959.155723 0.0737 BFGS: 20 17:29:07 -1959.156831 0.0721 BFGS: 21 17:29:08 -1959.159074 0.0691 BFGS: 22 17:29:10 -1959.164133 0.0669 BFGS: 23 17:29:12 -1959.170912 0.1021 BFGS: 24 17:29:13 -1959.178514 0.1260 BFGS: 25 17:29:14 -1959.186765 0.1427 BFGS: 26 17:29:16 -1959.195486 0.1550 BFGS: 27 17:29:18 -1959.204554 0.1645 BFGS: 28 17:29:19 -1959.213882 0.1731 BFGS: 29 17:29:20 -1959.223411 0.1810 BFGS: 30 17:29:21 -1959.233100 0.1877 BFGS: 31 17:29:23 -1959.242920 0.1936 BFGS: 32 17:29:24 -1959.252848 0.1987 BFGS: 33 17:29:25 -1959.262867 0.2034 BFGS: 34 17:29:26 -1959.272967 0.2076 BFGS: 35 17:29:28 -1959.283137 0.2114 BFGS: 36 17:29:29 -1959.293369 0.2150 BFGS: 37 17:29:30 -1959.303658 0.2183 BFGS: 38 17:29:32 -1959.313998 0.2215 BFGS: 39 17:29:33 -1959.324386 0.2244 BFGS: 40 17:29:35 -1959.334817 0.2272 BFGS: 41 17:29:37 -1959.345289 0.2298 BFGS: 42 17:29:38 -1959.355799 0.2323 BFGS: 43 17:29:40 -1959.366345 0.2347 BFGS: 44 17:29:41 -1959.376925 0.2370 BFGS: 45 17:29:42 -1959.387536 0.2393 BFGS: 46 17:29:44 -1959.398177 0.2414 BFGS: 47 17:29:45 -1959.408846 0.2434 BFGS: 48 17:29:46 -1959.419543 0.2454 BFGS: 49 17:29:47 -1959.430265 0.2473 BFGS: 50 17:29:49 -1959.441011 0.2492 BFGS: 51 17:29:50 -1959.451781 0.2510 BFGS: 52 17:29:51 -1959.462573 0.2528 BFGS: 53 17:29:53 -1959.473386 0.2544 BFGS: 54 17:29:54 -1959.484220 0.2561 BFGS: 55 17:29:55 -1959.495073 0.2577 BFGS: 56 17:29:56 -1959.505945 0.2593 BFGS: 57 17:29:56 -1959.516834 0.2608 BFGS: 58 17:29:57 -1959.527741 0.2623 BFGS: 59 17:29:57 -1959.538664 0.2637 BFGS: 60 17:29:58 -1959.549602 0.2651 BFGS: 61 17:29:58 -1959.560556 0.2665 BFGS: 62 17:29:59 -1959.571525 0.2679 BFGS: 63 17:29:59 -1959.582508 0.2692 BFGS: 64 17:30:00 -1959.593504 0.2705 BFGS: 65 17:30:00 -1959.604513 0.2718 BFGS: 66 17:30:01 -1959.615535 0.2730 BFGS: 67 17:30:02 -1959.626568 0.2742 BFGS: 68 17:30:02 -1959.637614 0.2754 BFGS: 69 17:30:03 -1959.648670 0.2766 BFGS: 70 17:30:04 -1959.659738 0.2777 BFGS: 71 17:30:05 -1959.670815 0.2789 BFGS: 72 17:30:06 -1959.681903 0.2800 BFGS: 73 17:30:08 -1959.693000 0.2811 BFGS: 74 17:30:09 -1959.704107 0.2821 BFGS: 75 17:30:10 -1959.715223 0.2832 BFGS: 76 17:30:10 -1959.726347 0.2842 BFGS: 77 17:30:12 -1959.737479 0.2852 BFGS: 78 17:30:13 -1959.748620 0.2862 BFGS: 79 17:30:14 -1959.759768 0.2872 BFGS: 80 17:30:15 -1959.770923 0.2882 BFGS: 81 17:30:17 -1959.782086 0.2891 BFGS: 82 17:30:18 -1959.793255 0.2900 BFGS: 83 17:30:18 -1959.804430 0.2910 BFGS: 84 17:30:19 -1959.815612 0.2919 BFGS: 85 17:30:20 -1959.826800 0.2928 BFGS: 86 17:30:21 -1959.837993 0.2936 BFGS: 87 17:30:22 -1959.849191 0.2945 BFGS: 88 17:30:23 -1959.860395 0.2953 BFGS: 89 17:30:24 -1959.871603 0.2962 BFGS: 90 17:30:25 -1959.882816 0.2970 BFGS: 91 17:30:26 -1959.894033 0.2978 BFGS: 92 17:30:28 -1959.905254 0.2986 BFGS: 93 17:30:29 -1959.916479 0.2994 BFGS: 94 17:30:30 -1959.927707 0.3001 BFGS: 95 17:30:31 -1959.938939 0.3009 BFGS: 96 17:30:33 -1959.950173 0.3016 BFGS: 97 17:30:34 -1959.961410 0.3024 BFGS: 98 17:30:35 -1959.972650 0.3031 BFGS: 99 17:30:37 -1959.983892 0.3038 BFGS: 100 17:30:38 -1959.995136 0.3045 BFGS: 101 17:30:39 -1960.006382 0.3052 BFGS: 102 17:30:40 -1960.017629 0.3059 BFGS: 103 17:30:41 -1960.028877 0.3065 BFGS: 104 17:30:42 -1960.040127 0.3072 BFGS: 105 17:30:43 -1960.051377 0.3078 BFGS: 106 17:30:45 -1960.062628 0.3085 BFGS: 107 17:30:46 -1960.073879 0.3091 BFGS: 108 17:30:47 -1960.085130 0.3097 BFGS: 109 17:30:48 -1960.096381 0.3103 BFGS: 110 17:30:49 -1960.107631 0.3109 BFGS: 111 17:30:50 -1960.118881 0.3115 BFGS: 112 17:30:51 -1960.130130 0.3121 BFGS: 113 17:30:52 -1960.141378 0.3126 BFGS: 114 17:30:53 -1960.152624 0.3132 BFGS: 115 17:30:54 -1960.163869 0.3137 BFGS: 116 17:30:55 -1960.175112 0.3143 BFGS: 117 17:30:56 -1960.186352 0.3148 BFGS: 118 17:30:57 -1960.197591 0.3153 BFGS: 119 17:30:58 -1960.208826 0.3158 BFGS: 120 17:31:00 -1960.220059 0.3163 BFGS: 121 17:31:01 -1960.231289 0.3168 BFGS: 122 17:31:03 -1960.242515 0.3173 BFGS: 123 17:31:05 -1960.253738 0.3178 BFGS: 124 17:31:06 -1960.264957 0.3182 BFGS: 125 17:31:08 -1960.276172 0.3187 BFGS: 126 17:31:10 -1960.287383 0.3191 BFGS: 127 17:31:11 -1960.298589 0.3195 BFGS: 128 17:31:12 -1960.309790 0.3200 BFGS: 129 17:31:14 -1960.320987 0.3204 BFGS: 130 17:31:15 -1960.332178 0.3208 BFGS: 131 17:31:16 -1960.343363 0.3212 BFGS: 132 17:31:17 -1960.354543 0.3216 BFGS: 133 17:31:18 -1960.365717 0.3220 BFGS: 134 17:31:19 -1960.376884 0.3223 BFGS: 135 17:31:20 -1960.388045 0.3227 BFGS: 136 17:31:21 -1960.399199 0.3230 BFGS: 137 17:31:22 -1960.410346 0.3234 BFGS: 138 17:31:24 -1960.421486 0.3237 BFGS: 139 17:31:25 -1960.432619 0.3241 BFGS: 140 17:31:27 -1960.443743 0.3244 BFGS: 141 17:31:28 -1960.454860 0.3247 BFGS: 142 17:31:29 -1960.465968 0.3250 BFGS: 143 17:31:30 -1960.477067 0.3253 BFGS: 144 17:31:32 -1960.488158 0.3256 BFGS: 145 17:31:33 -1960.499240 0.3258 BFGS: 146 17:31:34 -1960.510313 0.3261 BFGS: 147 17:31:35 -1960.521376 0.3263 BFGS: 148 17:31:36 -1960.532429 0.3266 BFGS: 149 17:31:37 -1960.543472 0.3268 BFGS: 150 17:31:39 -1960.554505 0.3271 BFGS: 151 17:31:40 -1960.565527 0.3273 BFGS: 152 17:31:41 -1960.576538 0.3275 BFGS: 153 17:31:42 -1960.587538 0.3277 BFGS: 154 17:31:44 -1960.598527 0.3279 BFGS: 155 17:31:45 -1960.609504 0.3281 BFGS: 156 17:31:46 -1960.620469 0.3284 BFGS: 157 17:31:47 -1960.631422 0.3287 BFGS: 158 17:31:49 -1960.642362 0.3291 BFGS: 159 17:31:51 -1960.653290 0.3295 BFGS: 160 17:31:52 -1960.664205 0.3298 BFGS: 161 17:31:54 -1960.675106 0.3302 BFGS: 162 17:31:56 -1960.685994 0.3305 BFGS: 163 17:31:58 -1960.696868 0.3308 BFGS: 164 17:31:59 -1960.707728 0.3311 BFGS: 165 17:32:00 -1960.718574 0.3314 BFGS: 166 17:32:02 -1960.729405 0.3317 BFGS: 167 17:32:03 -1960.740221 0.3320 BFGS: 168 17:32:05 -1960.751021 0.3323 BFGS: 169 17:32:06 -1960.761807 0.3325 BFGS: 170 17:32:07 -1960.772576 0.3328 BFGS: 171 17:32:09 -1960.783330 0.3330 BFGS: 172 17:32:11 -1960.794067 0.3332 BFGS: 173 17:32:12 -1960.804788 0.3334 BFGS: 174 17:32:13 -1960.815492 0.3336 BFGS: 175 17:32:15 -1960.826178 0.3338 BFGS: 176 17:32:16 -1960.836847 0.3340 BFGS: 177 17:32:18 -1960.847499 0.3342 BFGS: 178 17:32:20 -1960.858132 0.3343 BFGS: 179 17:32:21 -1960.868747 0.3345 BFGS: 180 17:32:23 -1960.879343 0.3346 BFGS: 181 17:32:24 -1960.889921 0.3347 BFGS: 182 17:32:26 -1960.900479 0.3348 BFGS: 183 17:32:27 -1960.911018 0.3349 BFGS: 184 17:32:29 -1960.921537 0.3350 BFGS: 185 17:32:30 -1960.932036 0.3351 BFGS: 186 17:32:32 -1960.942514 0.3352 BFGS: 187 17:32:33 -1960.952972 0.3352 BFGS: 188 17:32:34 -1960.963408 0.3353 BFGS: 189 17:32:35 -1960.973824 0.3353 BFGS: 190 17:32:37 -1960.984217 0.3353 BFGS: 191 17:32:39 -1960.994589 0.3353 BFGS: 192 17:32:41 -1961.004939 0.3353 BFGS: 193 17:32:42 -1961.015266 0.3352 BFGS: 194 17:32:44 -1961.025570 0.3352 BFGS: 195 17:32:45 -1961.035851 0.3351 BFGS: 196 17:32:46 -1961.046109 0.3351 BFGS: 197 17:32:48 -1961.056343 0.3350 BFGS: 198 17:32:49 -1961.066553 0.3349 BFGS: 199 17:32:50 -1961.076738 0.3348 BFGS: 200 17:32:52 -1961.086899 0.3347 BFGS: 201 17:32:53 -1961.097034 0.3345 BFGS: 202 17:32:54 -1961.107144 0.3344 BFGS: 203 17:32:56 -1961.117229 0.3342 BFGS: 204 17:32:57 -1961.127287 0.3340 BFGS: 205 17:32:58 -1961.137320 0.3338 BFGS: 206 17:32:59 -1961.147325 0.3336 BFGS: 207 17:33:01 -1961.157304 0.3334 BFGS: 208 17:33:02 -1961.167255 0.3332 BFGS: 209 17:33:04 -1961.177178 0.3329 BFGS: 210 17:33:04 -1961.187074 0.3326 BFGS: 211 17:33:06 -1961.196941 0.3323 BFGS: 212 17:33:08 -1961.206779 0.3320 BFGS: 213 17:33:09 -1961.216589 0.3317 BFGS: 214 17:33:10 -1961.226369 0.3314 BFGS: 215 17:33:11 -1961.236120 0.3310 BFGS: 216 17:33:13 -1961.245840 0.3307 BFGS: 217 17:33:14 -1961.255530 0.3303 BFGS: 218 17:33:16 -1961.265189 0.3299 BFGS: 219 17:33:17 -1961.274818 0.3295 BFGS: 220 17:33:19 -1961.284415 0.3290 BFGS: 221 17:33:21 -1961.293980 0.3286 BFGS: 222 17:33:23 -1961.303513 0.3281 BFGS: 223 17:33:24 -1961.313013 0.3276 BFGS: 224 17:33:26 -1961.322481 0.3271 BFGS: 225 17:33:27 -1961.331916 0.3266 BFGS: 226 17:33:30 -1961.341317 0.3260 BFGS: 227 17:33:32 -1961.350684 0.3255 BFGS: 228 17:33:34 -1961.360016 0.3249 BFGS: 229 17:33:36 -1961.369314 0.3243 BFGS: 230 17:33:38 -1961.378578 0.3237 BFGS: 231 17:33:40 -1961.387805 0.3230 BFGS: 232 17:33:42 -1961.396997 0.3224 BFGS: 233 17:33:44 -1961.406153 0.3217 BFGS: 234 17:33:46 -1961.415272 0.3210 BFGS: 235 17:33:47 -1961.424355 0.3203 BFGS: 236 17:33:48 -1961.433400 0.3195 BFGS: 237 17:33:49 -1961.442407 0.3188 BFGS: 238 17:33:50 -1961.451377 0.3180 BFGS: 239 17:33:51 -1961.460307 0.3172 BFGS: 240 17:33:51 -1961.469200 0.3164 BFGS: 241 17:33:52 -1961.478052 0.3155 BFGS: 242 17:33:53 -1961.486866 0.3147 BFGS: 243 17:33:54 -1961.495639 0.3138 BFGS: 244 17:33:56 -1961.504372 0.3129 BFGS: 245 17:33:56 -1961.513064 0.3119 BFGS: 246 17:33:57 -1961.521714 0.3110 BFGS: 247 17:33:59 -1961.530323 0.3100 BFGS: 248 17:34:00 -1961.538890 0.3090 BFGS: 249 17:34:01 -1961.547415 0.3080 BFGS: 250 17:34:02 -1961.555896 0.3069 BFGS: 251 17:34:03 -1961.564335 0.3058 BFGS: 252 17:34:05 -1961.572729 0.3047 BFGS: 253 17:34:06 -1961.581079 0.3036 BFGS: 254 17:34:07 -1961.589385 0.3025 BFGS: 255 17:34:08 -1961.597646 0.3013 BFGS: 256 17:34:09 -1961.605861 0.3001 BFGS: 257 17:34:10 -1961.614030 0.2988 BFGS: 258 17:34:11 -1961.622153 0.2976 BFGS: 259 17:34:11 -1961.630229 0.2963 BFGS: 260 17:34:12 -1961.638257 0.2950 BFGS: 261 17:34:13 -1961.646238 0.2937 BFGS: 262 17:34:14 -1961.654171 0.2923 BFGS: 263 17:34:15 -1961.662055 0.2909 BFGS: 264 17:34:15 -1961.669890 0.2895 BFGS: 265 17:34:17 -1961.677675 0.2880 BFGS: 266 17:34:19 -1961.685410 0.2865 BFGS: 267 17:34:20 -1961.693094 0.2850 BFGS: 268 17:34:22 -1961.700727 0.2835 BFGS: 269 17:34:24 -1961.708309 0.2819 BFGS: 270 17:34:25 -1961.715838 0.2803 BFGS: 271 17:34:27 -1961.723315 0.2787 BFGS: 272 17:34:28 -1961.730739 0.2770 BFGS: 273 17:34:30 -1961.738109 0.2753 BFGS: 274 17:34:31 -1961.745425 0.2736 BFGS: 275 17:34:33 -1961.752686 0.2718 BFGS: 276 17:34:34 -1961.759892 0.2700 BFGS: 277 17:34:34 -1961.767042 0.2682 BFGS: 278 17:34:35 -1961.774136 0.2663 BFGS: 279 17:34:36 -1961.781173 0.2644 BFGS: 280 17:34:37 -1961.788152 0.2624 BFGS: 281 17:34:39 -1961.795073 0.2605 BFGS: 282 17:34:40 -1961.801935 0.2584 BFGS: 283 17:34:40 -1961.808738 0.2564 BFGS: 284 17:34:41 -1961.815482 0.2543 BFGS: 285 17:34:42 -1961.822165 0.2522 BFGS: 286 17:34:43 -1961.828786 0.2500 BFGS: 287 17:34:44 -1961.835346 0.2478 BFGS: 288 17:34:45 -1961.841844 0.2455 BFGS: 289 17:34:45 -1961.848278 0.2432 BFGS: 290 17:34:47 -1961.854649 0.2409 BFGS: 291 17:34:48 -1961.860955 0.2385 BFGS: 292 17:34:49 -1961.867196 0.2360 BFGS: 293 17:34:50 -1961.873371 0.2336 BFGS: 294 17:34:51 -1961.879480 0.2310 BFGS: 295 17:34:52 -1961.885521 0.2285 BFGS: 296 17:34:52 -1961.891495 0.2258 BFGS: 297 17:34:52 -1961.897399 0.2232 BFGS: 298 17:34:53 -1961.903234 0.2205 BFGS: 299 17:34:53 -1961.908998 0.2177 BFGS: 300 17:34:54 -1961.914692 0.2149 BFGS: 301 17:34:55 -1961.920313 0.2120 BFGS: 302 17:34:56 -1961.925861 0.2091 BFGS: 303 17:34:56 -1961.931335 0.2061 BFGS: 304 17:34:57 -1961.936734 0.2030 BFGS: 305 17:34:58 -1961.942058 0.1999 BFGS: 306 17:34:59 -1961.947305 0.1967 BFGS: 307 17:35:00 -1961.952474 0.1935 BFGS: 308 17:35:01 -1961.957565 0.1902 BFGS: 309 17:35:02 -1961.962576 0.1869 BFGS: 310 17:35:03 -1961.967506 0.1834 BFGS: 311 17:35:04 -1961.972353 0.1799 BFGS: 312 17:35:04 -1961.977118 0.1764 BFGS: 313 17:35:06 -1961.981798 0.1730 BFGS: 314 17:35:07 -1961.986393 0.1697 BFGS: 315 17:35:08 -1961.990900 0.1664 BFGS: 316 17:35:09 -1961.995319 0.1629 BFGS: 317 17:35:10 -1961.999649 0.1594 BFGS: 318 17:35:11 -1962.003887 0.1559 BFGS: 319 17:35:12 -1962.008032 0.1522 BFGS: 320 17:35:13 -1962.012083 0.1484 BFGS: 321 17:35:14 -1962.016038 0.1446 BFGS: 322 17:35:15 -1962.019895 0.1406 BFGS: 323 17:35:17 -1962.023652 0.1366 BFGS: 324 17:35:18 -1962.027308 0.1324 BFGS: 325 17:35:20 -1962.030859 0.1281 BFGS: 326 17:35:22 -1962.034305 0.1237 BFGS: 327 17:35:23 -1962.037642 0.1192 BFGS: 328 17:35:24 -1962.040869 0.1145 BFGS: 329 17:35:25 -1962.043982 0.1096 BFGS: 330 17:35:27 -1962.046979 0.1046 BFGS: 331 17:35:28 -1962.049857 0.0994 BFGS: 332 17:35:30 -1962.052612 0.0939 BFGS: 333 17:35:30 -1962.055242 0.0883 BFGS: 334 17:35:31 -1962.057742 0.0823 BFGS: 335 17:35:33 -1962.060110 0.0760 BFGS: 336 17:35:34 -1962.062341 0.0694 BFGS: 337 17:35:35 -1962.064433 0.0622 BFGS: 338 17:35:37 -1962.066384 0.0544 BFGS: 339 17:35:38 -1962.068196 0.0457 BFGS: 340 17:35:40 -1962.069885 0.0355 BFGS: 341 17:35:41 -1962.071514 0.0225 BFGS: 342 17:35:42 -1962.072667 0.0149 BFGS: 343 17:35:43 -1962.074546 0.0201 BFGS: 344 17:35:45 -1962.075629 0.0202 BFGS: 345 17:35:47 -1962.076537 0.0184 BFGS: 346 17:35:48 -1962.077311 0.0157 BFGS: 347 17:35:49 -1962.077953 0.0126 BFGS: 348 17:35:50 -1962.078457 0.0093 BFGS: 349 17:35:51 -1962.078822 0.0060 BFGS: 350 17:35:52 -1962.079046 0.0028 BFGS: 351 17:35:54 -1962.079130 0.0003 BFGS: 352 17:35:55 -1962.079131 0.0001 BFGS: 353 17:35:56 -1962.079131 0.0001 BFGS: 354 17:35:57 -1962.079131 0.0000 BFGS: 355 17:35:58 -1962.079131 0.0000 BFGS: 356 17:35:59 -1962.079131 0.0000 BFGS: 357 17:36:00 -1962.079131 0.0000 BFGS: 358 17:36:02 -1962.079131 0.0000 BFGS: 359 17:36:03 -1962.079131 0.0000 BFGS: 360 17:36:06 -1962.079131 0.0000 BFGS: 361 17:36:09 -1962.079131 0.0000 BFGS: 362 17:36:12 -1962.079131 0.0000 BFGS: 363 17:36:13 -1962.079131 0.0000 Minimization converged after 363 steps. Maximum force component: 3.878943600083255e-09 eV/Angstrom Maximum stress component: 7.693658370909308e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.19270341e-02 7.46281393e-01] [0.00000000e+00 9.48072966e-01 7.46281393e-01] [3.56947188e-35 5.19270341e-02 2.53718607e-01] [0.00000000e+00 9.48072966e-01 2.53718607e-01] [7.46281393e-01 1.00000000e+00 5.19270341e-02] [7.46281393e-01 1.00000000e+00 9.48072966e-01] [2.53718607e-01 1.00000000e+00 5.19270341e-02] [2.53718607e-01 1.00000000e+00 9.48072966e-01] [5.19270341e-02 7.46281393e-01 7.53374712e-35] [9.48072966e-01 7.46281393e-01 4.04582807e-36] [5.19270341e-02 2.53718607e-01 0.00000000e+00] [9.48072966e-01 2.53718607e-01 0.00000000e+00] [1.49273051e-34 5.51927034e-01 2.46281393e-01] [1.19824660e-34 4.48072966e-01 2.46281393e-01] [0.00000000e+00 5.51927034e-01 7.53718607e-01] [2.18861990e-35 4.48072966e-01 7.53718607e-01] [7.46281393e-01 5.00000000e-01 5.51927034e-01] [7.46281393e-01 5.00000000e-01 4.48072966e-01] [2.53718607e-01 5.00000000e-01 5.51927034e-01] [2.53718607e-01 5.00000000e-01 4.48072966e-01] [5.19270341e-02 2.46281393e-01 5.00000000e-01] [9.48072966e-01 2.46281393e-01 5.00000000e-01] [5.19270341e-02 7.53718607e-01 5.00000000e-01] [9.48072966e-01 7.53718607e-01 5.00000000e-01] [5.00000000e-01 5.19270341e-02 2.46281393e-01] [5.00000000e-01 9.48072966e-01 2.46281393e-01] [5.00000000e-01 5.19270341e-02 7.53718607e-01] [5.00000000e-01 9.48072966e-01 7.53718607e-01] [2.46281393e-01 1.00000000e+00 5.51927034e-01] [2.46281393e-01 1.00000000e+00 4.48072966e-01] [7.53718607e-01 1.00000000e+00 5.51927034e-01] [7.53718607e-01 1.00000000e+00 4.48072966e-01] [5.51927034e-01 7.46281393e-01 5.00000000e-01] [4.48072966e-01 7.46281393e-01 5.00000000e-01] [5.51927034e-01 2.53718607e-01 5.00000000e-01] [4.48072966e-01 2.53718607e-01 5.00000000e-01] [5.00000000e-01 5.51927034e-01 7.46281393e-01] [5.00000000e-01 4.48072966e-01 7.46281393e-01] [5.00000000e-01 5.51927034e-01 2.53718607e-01] [5.00000000e-01 4.48072966e-01 2.53718607e-01] [2.46281393e-01 5.00000000e-01 5.19270341e-02] [2.46281393e-01 5.00000000e-01 9.48072966e-01] [7.53718607e-01 5.00000000e-01 5.19270341e-02] [7.53718607e-01 5.00000000e-01 9.48072966e-01] [5.51927034e-01 2.46281393e-01 2.01683484e-34] [4.48072966e-01 2.46281393e-01 0.00000000e+00] [5.51927034e-01 7.53718607e-01 0.00000000e+00] [4.48072966e-01 7.53718607e-01 0.00000000e+00] [6.04132862e-01 7.78927987e-01 5.84430939e-01] [3.95867138e-01 2.21072013e-01 5.84430939e-01] [3.95867138e-01 7.78927987e-01 4.15569061e-01] [6.04132862e-01 2.21072013e-01 4.15569061e-01] [5.84430939e-01 6.04132862e-01 7.78927987e-01] [5.84430939e-01 3.95867138e-01 2.21072013e-01] [4.15569061e-01 3.95867138e-01 7.78927987e-01] 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[8.11580673e-01 1.68283939e-01 5.22529661e-02] [8.11580673e-01 8.31716061e-01 9.47747034e-01] [1.88419327e-01 1.68283939e-01 9.47747034e-01] [5.52252966e-01 1.88419327e-01 3.31716061e-01] [5.52252966e-01 8.11580673e-01 6.68283939e-01] [4.47747034e-01 8.11580673e-01 3.31716061e-01] [4.47747034e-01 1.88419327e-01 6.68283939e-01] [8.31716061e-01 5.52252966e-01 6.88419327e-01] [1.68283939e-01 5.52252966e-01 3.11580673e-01] [8.31716061e-01 4.47747034e-01 3.11580673e-01] [1.68283939e-01 4.47747034e-01 6.88419327e-01] [3.11580673e-01 6.68283939e-01 9.47747034e-01] [6.88419327e-01 3.31716061e-01 9.47747034e-01] [6.88419327e-01 6.68283939e-01 5.22529661e-02] [3.11580673e-01 3.31716061e-01 5.22529661e-02] [9.47747034e-01 3.11580673e-01 6.68283939e-01] [9.47747034e-01 6.88419327e-01 3.31716061e-01] [5.22529661e-02 6.88419327e-01 6.68283939e-01] [5.22529661e-02 3.11580673e-01 3.31716061e-01] [6.68283939e-01 9.47747034e-01 3.11580673e-01] [3.31716061e-01 9.47747034e-01 6.88419327e-01] [6.68283939e-01 5.22529661e-02 6.88419327e-01] [3.31716061e-01 5.22529661e-02 3.11580673e-01] [3.11580673e-01 1.68283939e-01 4.47747034e-01] [6.88419327e-01 8.31716061e-01 4.47747034e-01] [6.88419327e-01 1.68283939e-01 5.52252966e-01] [3.11580673e-01 8.31716061e-01 5.52252966e-01] [9.47747034e-01 8.11580673e-01 1.68283939e-01] [9.47747034e-01 1.88419327e-01 8.31716061e-01] [5.22529661e-02 1.88419327e-01 1.68283939e-01] [5.22529661e-02 8.11580673e-01 8.31716061e-01] [6.68283939e-01 4.47747034e-01 8.11580673e-01] [3.31716061e-01 4.47747034e-01 1.88419327e-01] [6.68283939e-01 5.52252966e-01 1.88419327e-01] [3.31716061e-01 5.52252966e-01 8.11580673e-01] [8.11580673e-01 6.68283939e-01 4.47747034e-01] [1.88419327e-01 3.31716061e-01 4.47747034e-01] [1.88419327e-01 6.68283939e-01 5.52252966e-01] [8.11580673e-01 3.31716061e-01 5.52252966e-01] [4.47747034e-01 3.11580673e-01 1.68283939e-01] [4.47747034e-01 6.88419327e-01 8.31716061e-01] [5.52252966e-01 6.88419327e-01 1.68283939e-01] [5.52252966e-01 3.11580673e-01 8.31716061e-01] [1.68283939e-01 9.47747034e-01 8.11580673e-01] [8.31716061e-01 9.47747034e-01 1.88419327e-01] [1.68283939e-01 5.22529661e-02 1.88419327e-01] [8.31716061e-01 5.22529661e-02 8.11580673e-01] [8.11580673e-01 1.68283939e-01 9.47747034e-01] [1.88419327e-01 8.31716061e-01 9.47747034e-01] [1.88419327e-01 1.68283939e-01 5.22529661e-02] [8.11580673e-01 8.31716061e-01 5.22529661e-02] [4.47747034e-01 8.11580673e-01 6.68283939e-01] [4.47747034e-01 1.88419327e-01 3.31716061e-01] [5.52252966e-01 1.88419327e-01 6.68283939e-01] [5.52252966e-01 8.11580673e-01 3.31716061e-01] [1.68283939e-01 4.47747034e-01 3.11580673e-01] [8.31716061e-01 4.47747034e-01 6.88419327e-01] [1.68283939e-01 5.52252966e-01 6.88419327e-01] [8.31716061e-01 5.52252966e-01 3.11580673e-01]] cellpar = Cell([[13.937920719180212, 3.781220464663726e-36, 0.0], [3.5751855729864865e-36, 13.937920719180212, 0.0], [0.0, 0.0, 13.937920719180212]]) forces = [[ 2.80454399e-46 1.09335616e-09 -1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 -1.00268199e-09] [ 2.80454399e-46 1.09335616e-09 1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 1.00268199e-09] [-1.00268199e-09 -2.72017737e-46 1.09335616e-09] [-1.00268199e-09 -2.72017737e-46 -1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 -1.09335616e-09] [ 1.09335616e-09 -1.00268199e-09 0.00000000e+00] [-1.09335616e-09 -1.00268199e-09 -5.72660456e-32] [ 1.09335616e-09 1.00268199e-09 9.16256730e-31] [-1.09335616e-09 1.00268199e-09 0.00000000e+00] [ 2.80454399e-46 1.09335616e-09 -1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 -1.00268199e-09] [ 2.80454399e-46 1.09335616e-09 1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 1.00268199e-09] [-1.00268199e-09 -2.72017737e-46 1.09335616e-09] [-1.00268199e-09 -2.72017737e-46 -1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 -1.09335616e-09] [ 1.09335616e-09 -1.00268199e-09 0.00000000e+00] [-1.09335616e-09 -1.00268199e-09 0.00000000e+00] [ 1.09335616e-09 1.00268199e-09 0.00000000e+00] [-1.09335616e-09 1.00268199e-09 0.00000000e+00] [ 2.80454399e-46 1.09335616e-09 -1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 -1.00268199e-09] [ 2.80454399e-46 1.09335616e-09 1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 1.00268199e-09] [-1.00268199e-09 -2.72017737e-46 1.09335616e-09] [-1.00268199e-09 -2.72017737e-46 -1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 -1.09335616e-09] [ 1.09335616e-09 -1.00268199e-09 0.00000000e+00] [-1.09335616e-09 -1.00268199e-09 0.00000000e+00] [ 1.09335616e-09 1.00268199e-09 0.00000000e+00] [-1.09335616e-09 1.00268199e-09 0.00000000e+00] [ 2.80454399e-46 1.09335616e-09 -1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 -1.00268199e-09] [ 9.16256730e-31 1.09335616e-09 1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 1.00268199e-09] [-1.00268199e-09 -2.72017737e-46 1.09335616e-09] [-1.00268199e-09 -2.72017737e-46 -1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 -1.09335616e-09] [ 1.09335616e-09 -1.00268199e-09 -9.16256730e-31] [-1.09335616e-09 -1.00268199e-09 9.16256730e-31] [ 1.09335616e-09 1.00268199e-09 -9.16256730e-31] [-1.09335616e-09 1.00268199e-09 1.14532091e-30] [ 1.72208325e-09 1.99670293e-09 2.35174430e-09] [-1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 1.99670293e-09 2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [-1.99670293e-09 -2.35174430e-09 1.72208325e-09] [ 1.72208325e-09 1.99670293e-09 2.35174430e-09] [-1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 1.99670293e-09 2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [-1.99670293e-09 -2.35174430e-09 1.72208325e-09] [ 1.72208325e-09 1.99670293e-09 2.35174430e-09] [-1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 1.99670293e-09 2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [-1.99670293e-09 -2.35174430e-09 1.72208325e-09] [ 1.72208325e-09 1.99670293e-09 2.35174430e-09] [-1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 1.99670293e-09 2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [-1.99670293e-09 -2.35174430e-09 1.72208325e-09] [-1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 2.35174430e-09] [-2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 1.72208325e-09] [ 1.99670293e-09 2.35174430e-09 -1.72208325e-09] [-1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 2.35174430e-09] [-2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 1.72208325e-09] [ 1.99670293e-09 2.35174430e-09 -1.72208325e-09] [-1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 2.35174430e-09] [-2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 1.72208325e-09] [ 1.99670293e-09 2.35174430e-09 -1.72208325e-09] [-1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 2.35174430e-09] [-2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 1.72208325e-09] [ 1.99670293e-09 2.35174430e-09 -1.72208325e-09] [-1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 1.18915388e-09 7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [ 7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 1.18915388e-09] [-7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 1.18915388e-09 7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [ 7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 1.18915388e-09] [-7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 1.18915388e-09 7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [ 7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 1.18915388e-09] [-7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 1.18915388e-09 7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [ 7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 1.18915388e-09] [-7.73082825e-10 3.87894360e-09 -1.18915388e-09] [ 1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [-3.87894360e-09 1.18915388e-09 7.73082825e-10] [-7.73082825e-10 3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [ 7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [-3.87894360e-09 1.18915388e-09 7.73082825e-10] [-7.73082825e-10 3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [ 7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [-3.87894360e-09 1.18915388e-09 7.73082825e-10] [-7.73082825e-10 3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [ 7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [-3.87894360e-09 1.18915388e-09 7.73082825e-10] [-7.73082825e-10 3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [ 7.73082825e-10 -3.87894360e-09 1.18915388e-09]] stress = [7.69365837e-11 7.69365837e-11 7.69365837e-11 0.00000000e+00 0.00000000e+00 5.41431090e-33] energy per atom = -8.067093675781742 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0