element(s): ['C', 'N'] AFLOW prototype label: AB_oP16_61_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4135', '1.1080689', '1.1273252', '0.91282667', '0.031712263', '0.95422764', '0.7646566', '0.085501238', '0.87642873'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.91282667 0.03171226 0.95422764] [0.7646566 0.08550124 0.87642873]] spacegroup = 61 cell = [[6.4135, 0, 0], [0, 7.1066, 0], [0, 0, 7.2301]] ========================================= Step Time Energy fmax BFGS: 0 16:22:49 471.420260 949.2487 BFGS: 1 16:22:49 111.426272 266.8004 BFGS: 2 16:22:49 30.316081 225.0550 BFGS: 3 16:22:49 6.869610 193.1118 BFGS: 4 16:22:49 -11.088458 167.0093 BFGS: 5 16:22:49 -28.576481 140.6053 BFGS: 6 16:22:49 -45.380346 114.1568 BFGS: 7 16:22:49 -60.753421 88.5882 BFGS: 8 16:22:49 -73.843274 65.1053 BFGS: 9 16:22:49 -84.259004 44.2432 BFGS: 10 16:22:49 -91.986129 25.7677 BFGS: 11 16:22:49 -96.612572 10.5909 BFGS: 12 16:22:49 -97.649372 4.0781 BFGS: 13 16:22:49 -97.779646 3.6289 BFGS: 14 16:22:49 -97.968281 2.4369 BFGS: 15 16:22:49 -98.129273 1.4864 BFGS: 16 16:22:49 -98.281448 1.3459 BFGS: 17 16:22:49 -98.432031 1.2537 BFGS: 18 16:22:49 -98.583849 1.6949 BFGS: 19 16:22:49 -98.738100 2.3522 BFGS: 20 16:22:49 -98.895241 2.9840 BFGS: 21 16:22:49 -99.055221 3.5909 BFGS: 22 16:22:49 -99.217657 4.1812 BFGS: 23 16:22:49 -99.381848 4.7651 BFGS: 24 16:22:49 -99.546579 5.3544 BFGS: 25 16:22:49 -99.714097 5.9414 BFGS: 26 16:22:49 -99.887425 6.5050 BFGS: 27 16:22:49 -100.069361 7.0441 BFGS: 28 16:22:49 -100.262886 7.5341 BFGS: 29 16:22:49 -100.473318 7.9420 BFGS: 30 16:22:49 -100.707186 8.2465 BFGS: 31 16:22:49 -100.971672 8.3969 BFGS: 32 16:22:49 -101.274922 8.3407 BFGS: 33 16:22:49 -101.622072 8.0351 BFGS: 34 16:22:49 -102.010558 7.4768 BFGS: 35 16:22:49 -102.428047 6.7255 BFGS: 36 16:22:49 -102.856734 5.8909 BFGS: 37 16:22:49 -103.281453 5.0883 BFGS: 38 16:22:49 -103.697074 4.3934 BFGS: 39 16:22:49 -104.099877 3.8527 BFGS: 40 16:22:49 -104.497325 3.4170 BFGS: 41 16:22:49 -104.887639 3.1207 BFGS: 42 16:22:49 -105.280070 2.8837 BFGS: 43 16:22:49 -105.676364 2.7777 BFGS: 44 16:22:49 -106.079006 2.8327 BFGS: 45 16:22:49 -106.489518 2.8927 BFGS: 46 16:22:49 -106.909312 2.9570 BFGS: 47 16:22:49 -107.339665 3.0296 BFGS: 48 16:22:49 -107.779909 3.0987 BFGS: 49 16:22:49 -108.232056 3.1735 BFGS: 50 16:22:49 -108.696481 3.2522 BFGS: 51 16:22:49 -109.177949 3.3467 BFGS: 52 16:22:49 -109.669432 3.4221 BFGS: 53 16:22:49 -110.177071 3.5133 BFGS: 54 16:22:50 -110.699237 3.6226 BFGS: 55 16:22:50 -111.238278 3.7514 BFGS: 56 16:22:50 -111.794518 3.8829 BFGS: 57 16:22:50 -112.369942 4.0328 BFGS: 58 16:22:50 -112.963402 4.1680 BFGS: 59 16:22:50 -113.581735 4.3288 BFGS: 60 16:22:50 -114.225151 4.4839 BFGS: 61 16:22:50 -114.891548 4.6387 BFGS: 62 16:22:50 -115.586760 4.8168 BFGS: 63 16:22:50 -116.311512 5.0080 BFGS: 64 16:22:50 -117.070734 5.1937 BFGS: 65 16:22:50 -117.868660 5.3761 BFGS: 66 16:22:50 -118.706766 5.5759 BFGS: 67 16:22:50 -119.586339 5.7795 BFGS: 68 16:22:50 -120.514925 5.9979 BFGS: 69 16:22:50 -121.496892 6.2266 BFGS: 70 16:22:50 -122.539723 6.4707 BFGS: 71 16:22:50 -123.651353 6.7342 BFGS: 72 16:22:50 -124.845286 7.0184 BFGS: 73 16:22:50 -126.123611 7.3154 BFGS: 74 16:22:50 -127.501090 7.6400 BFGS: 75 16:22:50 -128.989177 8.0542 BFGS: 76 16:22:50 -130.602980 8.5695 BFGS: 77 16:22:50 -132.358762 9.1467 BFGS: 78 16:22:50 -134.263062 9.7868 BFGS: 79 16:22:50 -136.287447 10.4759 BFGS: 80 16:22:50 -138.438313 11.2141 BFGS: 81 16:22:50 -140.720393 11.9979 BFGS: 82 16:22:50 -143.136263 12.8211 BFGS: 83 16:22:50 -145.685552 13.6737 BFGS: 84 16:22:50 -148.365268 14.5530 BFGS: 85 16:22:50 -151.166124 15.4211 BFGS: 86 16:22:50 -154.068107 16.2603 BFGS: 87 16:22:50 -157.045814 17.0655 BFGS: 88 16:22:50 -160.054911 17.7552 BFGS: 89 16:22:50 -163.052721 18.3152 BFGS: 90 16:22:50 -165.977834 18.7111 BFGS: 91 16:22:50 -168.711020 18.8581 BFGS: 92 16:22:50 -171.068005 18.6960 BFGS: 93 16:22:50 -173.219543 18.3969 BFGS: 94 16:22:50 -175.153818 17.9266 BFGS: 95 16:22:51 -176.917902 17.3476 BFGS: 96 16:22:51 -178.523632 16.6499 BFGS: 97 16:22:51 -179.996409 15.9057 BFGS: 98 16:22:51 -181.343602 15.0530 BFGS: 99 16:22:51 -182.591234 14.1514 BFGS: 100 16:22:51 -183.740887 13.2102 BFGS: 101 16:22:51 -184.809100 12.2500 BFGS: 102 16:22:51 -185.807954 11.3152 BFGS: 103 16:22:51 -186.746369 10.3818 BFGS: 104 16:22:51 -187.639131 9.4886 BFGS: 105 16:22:51 -188.501831 8.6981 BFGS: 106 16:22:51 -189.342025 8.1162 BFGS: 107 16:22:51 -190.176385 7.6447 BFGS: 108 16:22:51 -191.012553 7.1965 BFGS: 109 16:22:51 -191.833902 6.5109 BFGS: 110 16:22:51 -192.571052 5.3723 BFGS: 111 16:22:51 -193.601177 5.6251 BFGS: 112 16:22:51 -194.567109 6.2486 BFGS: 113 16:22:51 -195.673572 6.4115 BFGS: 114 16:22:51 -196.698472 6.4784 BFGS: 115 16:22:51 -197.985454 7.0250 BFGS: 116 16:22:51 -199.270249 7.0448 BFGS: 117 16:22:51 -200.522269 6.9471 BFGS: 118 16:22:51 -202.104932 8.5499 BFGS: 119 16:22:51 -203.603114 9.4148 BFGS: 120 16:22:51 -205.180444 9.7300 BFGS: 121 16:22:51 -206.856548 10.1986 BFGS: 122 16:22:51 -208.578765 10.5777 BFGS: 123 16:22:51 -210.385102 11.0509 BFGS: 124 16:22:51 -212.244162 11.5100 BFGS: 125 16:22:51 -214.182637 12.0363 BFGS: 126 16:22:51 -216.198735 12.5304 BFGS: 127 16:22:51 -218.293952 13.0555 BFGS: 128 16:22:51 -220.468452 13.5822 BFGS: 129 16:22:51 -222.726553 14.1291 BFGS: 130 16:22:51 -225.070417 14.6913 BFGS: 131 16:22:52 -227.507645 15.3132 BFGS: 132 16:22:52 -230.036555 15.9454 BFGS: 133 16:22:52 -232.659365 16.5844 BFGS: 134 16:22:52 -235.381073 17.2483 BFGS: 135 16:22:52 -238.211151 17.9298 BFGS: 136 16:22:52 -241.152461 18.6427 BFGS: 137 16:22:52 -244.216775 19.3742 BFGS: 138 16:22:52 -247.400952 20.1352 BFGS: 139 16:22:52 -250.707887 20.9187 BFGS: 140 16:22:52 -254.145812 21.7333 BFGS: 141 16:22:52 -257.721072 22.6060 BFGS: 142 16:22:52 -261.440298 23.4694 BFGS: 143 16:22:52 -265.309355 24.3875 BFGS: 144 16:22:52 -269.337659 25.3627 BFGS: 145 16:22:52 -273.506448 26.3369 BFGS: 146 16:22:52 -277.839192 27.3319 BFGS: 147 16:22:52 -282.309544 28.3537 BFGS: 148 16:22:52 -286.905617 29.3919 BFGS: 149 16:22:52 -291.642851 30.4611 BFGS: 150 16:22:52 -296.568620 31.5562 BFGS: 151 16:22:52 -301.635575 32.6630 BFGS: 152 16:22:52 -306.862856 33.8036 BFGS: 153 16:22:52 -312.275327 35.0527 BFGS: 154 16:22:52 -317.792031 36.2159 BFGS: 155 16:22:52 -323.415428 37.3836 BFGS: 156 16:22:52 -329.069854 38.5378 BFGS: 157 16:22:52 -334.713078 39.7462 BFGS: 158 16:22:52 -340.284283 40.9193 BFGS: 159 16:22:52 -345.763822 42.0048 BFGS: 160 16:22:53 -351.121608 43.0977 BFGS: 161 16:22:53 -356.329861 44.1086 BFGS: 162 16:22:53 -361.426566 45.1630 BFGS: 163 16:22:53 -366.415562 46.1674 BFGS: 164 16:22:53 -371.387237 47.2403 BFGS: 165 16:22:53 -376.414817 48.3463 BFGS: 166 16:22:53 -381.513867 49.4207 BFGS: 167 16:22:53 -386.707722 50.5161 BFGS: 168 16:22:53 -392.056121 51.6376 BFGS: 169 16:22:53 -397.723722 52.8897 BFGS: 170 16:22:53 -403.184435 55.1448 BFGS: 171 16:22:53 -408.466179 55.8027 BFGS: 172 16:22:53 -414.010110 56.1546 BFGS: 173 16:22:53 -419.380303 56.7978 BFGS: 174 16:22:53 -424.578054 57.1305 BFGS: 175 16:22:53 -429.468818 57.3843 BFGS: 176 16:22:53 -433.920658 57.7979 BFGS: 177 16:22:53 -437.925223 58.2747 BFGS: 178 16:22:53 -441.629939 58.9482 BFGS: 179 16:22:53 -445.161792 59.6312 BFGS: 180 16:22:53 -448.639350 60.3580 BFGS: 181 16:22:53 -452.126375 61.0578 BFGS: 182 16:22:53 -455.775187 61.6880 BFGS: 183 16:22:53 -459.717604 62.4118 BFGS: 184 16:22:54 -463.882527 62.9695 BFGS: 185 16:22:54 -467.749809 63.8172 BFGS: 186 16:22:54 -471.187571 63.7593 BFGS: 187 16:22:54 -474.319775 64.4490 BFGS: 188 16:22:54 -477.065289 64.5950 BFGS: 189 16:22:54 -479.571838 65.0180 BFGS: 190 16:22:54 -481.865663 65.2727 BFGS: 191 16:22:54 -484.087497 65.5272 BFGS: 192 16:22:54 -486.311312 65.8182 BFGS: 193 16:22:54 -488.792233 66.1291 BFGS: 194 16:22:54 -491.917102 66.4990 BFGS: 195 16:22:54 -496.123061 67.1380 BFGS: 196 16:22:54 -502.096029 68.3006 BFGS: 197 16:22:54 -511.158677 70.0275 BFGS: 198 16:22:54 -519.815063 71.7638 BFGS: 199 16:22:54 -527.429023 73.2641 BFGS: 200 16:22:54 -534.169153 74.4448 BFGS: 201 16:22:54 -540.004237 75.3225 BFGS: 202 16:22:54 -545.155466 75.9603 BFGS: 203 16:22:55 -550.061703 76.4664 BFGS: 204 16:22:55 -554.771857 76.8968 BFGS: 205 16:22:55 -559.502046 77.3233 BFGS: 206 16:22:55 -564.053992 77.7823 BFGS: 207 16:22:55 -568.594084 78.1974 BFGS: 208 16:22:55 -572.872301 78.6328 BFGS: 209 16:22:55 -577.351848 79.1875 BFGS: 210 16:22:55 -581.462723 79.8306 BFGS: 211 16:22:55 -585.799065 80.2767 BFGS: 212 16:22:55 -590.511828 80.0435 BFGS: 213 16:22:55 -594.689257 80.3134 BFGS: 214 16:22:55 -599.323259 80.5608 BFGS: 215 16:22:55 -604.238848 81.1247 BFGS: 216 16:22:55 -609.753631 81.1082 BFGS: 217 16:22:56 -615.698484 81.5456 BFGS: 218 16:22:56 -620.915859 81.1558 BFGS: 219 16:22:56 -627.712010 79.5340 BFGS: 220 16:22:56 -634.408322 77.0981 BFGS: 221 16:22:56 -641.028055 73.6402 BFGS: 222 16:22:56 -647.519697 69.0457 BFGS: 223 16:22:56 -653.839667 63.1463 BFGS: 224 16:22:56 -659.914852 55.6186 BFGS: 225 16:22:56 -665.824888 46.3597 BFGS: 226 16:22:57 -671.839434 38.5215 BFGS: 227 16:22:57 -678.152369 44.2428 BFGS: 228 16:22:57 -684.445667 49.9454 BFGS: 229 16:22:57 -690.563453 55.9131 BFGS: 230 16:22:57 -696.451962 60.8352 BFGS: 231 16:22:57 -702.038133 65.1274 BFGS: 232 16:22:57 -707.748026 67.8886 BFGS: 233 16:22:57 -713.152176 69.8986 BFGS: 234 16:22:58 -718.766571 69.8282 BFGS: 235 16:22:58 -723.954443 69.4310 BFGS: 236 16:22:58 -729.471251 66.5852 BFGS: 237 16:22:58 -734.337408 64.3475 BFGS: 238 16:22:58 -739.677119 59.0533 BFGS: 239 16:22:58 -743.991141 55.6289 BFGS: 240 16:22:58 -748.809031 49.0938 BFGS: 241 16:22:59 -752.500849 45.2036 BFGS: 242 16:22:59 -756.622756 39.4432 BFGS: 243 16:22:59 -760.015251 35.7657 BFGS: 244 16:22:59 -763.775018 31.6193 BFGS: 245 16:22:59 -767.301303 28.7054 BFGS: 246 16:22:59 -771.125546 26.0428 BFGS: 247 16:22:59 -774.968830 29.3213 BFGS: 248 16:22:59 -778.888210 34.7020 BFGS: 249 16:23:00 -782.782546 40.1716 BFGS: 250 16:23:00 -786.669246 45.6638 BFGS: 251 16:23:00 -790.558868 51.2150 BFGS: 252 16:23:00 -794.524414 56.8123 BFGS: 253 16:23:00 -798.561295 62.4411 BFGS: 254 16:23:00 -802.647679 67.6121 BFGS: 255 16:23:00 -806.842205 71.4924 BFGS: 256 16:23:00 -811.555708 73.0613 BFGS: 257 16:23:00 -817.435057 71.9611 BFGS: 258 16:23:01 -825.088113 67.1519 BFGS: 259 16:23:01 -834.150975 59.6033 BFGS: 260 16:23:01 -843.683979 50.8682 BFGS: 261 16:23:01 -852.286936 42.8112 BFGS: 262 16:23:01 -859.946594 37.6057 BFGS: 263 16:23:01 -866.574882 33.6217 BFGS: 264 16:23:01 -872.506459 40.4256 BFGS: 265 16:23:01 -877.906617 54.1578 BFGS: 266 16:23:01 -883.049079 66.7280 BFGS: 267 16:23:01 -888.080757 78.0540 BFGS: 268 16:23:01 -893.110222 85.2833 BFGS: 269 16:23:01 -898.143864 87.4852 BFGS: 270 16:23:02 -903.159697 84.3408 BFGS: 271 16:23:02 -908.046492 75.5908 BFGS: 272 16:23:02 -912.084372 63.2213 BFGS: 273 16:23:02 -915.470167 47.0658 BFGS: 274 16:23:02 -917.917158 28.7207 BFGS: 275 16:23:02 -919.949297 25.3533 BFGS: 276 16:23:02 -922.947443 29.0573 BFGS: 277 16:23:02 -925.116284 31.1485 BFGS: 278 16:23:02 -927.122262 32.2980 BFGS: 279 16:23:02 -929.052696 32.6278 BFGS: 280 16:23:02 -930.925878 32.1931 BFGS: 281 16:23:02 -932.723688 31.0676 BFGS: 282 16:23:03 -934.428231 29.3251 BFGS: 283 16:23:03 -936.010532 27.0168 BFGS: 284 16:23:03 -937.449474 24.2057 BFGS: 285 16:23:03 -938.719312 20.9263 BFGS: 286 16:23:03 -939.794254 17.5958 BFGS: 287 16:23:03 -940.666952 21.4902 BFGS: 288 16:23:03 -941.340890 25.3931 BFGS: 289 16:23:03 -941.842299 29.2355 BFGS: 290 16:23:03 -942.128994 31.7340 BFGS: 291 16:23:03 -942.336488 34.6832 BFGS: 292 16:23:03 -942.487227 36.1359 BFGS: 293 16:23:04 -942.920428 40.3915 BFGS: 294 16:23:04 -943.453470 42.6978 BFGS: 295 16:23:04 -944.569184 45.2107 BFGS: 296 16:23:04 -946.141821 46.3546 BFGS: 297 16:23:04 -948.164466 46.6855 BFGS: 298 16:23:04 -950.471529 45.7898 BFGS: 299 16:23:04 -952.920949 43.5511 BFGS: 300 16:23:04 -955.649524 39.8012 BFGS: 301 16:23:04 -958.686015 35.2384 BFGS: 302 16:23:04 -961.817436 32.0615 BFGS: 303 16:23:05 -964.920790 31.8003 BFGS: 304 16:23:05 -967.811216 29.4841 BFGS: 305 16:23:05 -970.445517 26.0694 BFGS: 306 16:23:05 -972.682432 26.5426 BFGS: 307 16:23:05 -974.580062 26.9789 BFGS: 308 16:23:05 -976.014578 28.8661 BFGS: 309 16:23:05 -977.159490 28.3626 BFGS: 310 16:23:05 -977.728166 32.6641 BFGS: 311 16:23:05 -978.204959 28.7604 BFGS: 312 16:23:05 -978.722928 29.6895 BFGS: 313 16:23:05 -980.888489 34.5430 BFGS: 314 16:23:05 -982.428804 37.9382 BFGS: 315 16:23:06 -983.942390 40.9246 BFGS: 316 16:23:06 -985.620956 43.6952 BFGS: 317 16:23:06 -987.585958 46.5898 BFGS: 318 16:23:06 -989.970193 49.6413 BFGS: 319 16:23:06 -993.023893 52.7233 BFGS: 320 16:23:06 -997.160129 55.2033 BFGS: 321 16:23:06 -1001.754401 54.4477 BFGS: 322 16:23:06 -1006.975515 48.9351 BFGS: 323 16:23:06 -1011.678876 39.4843 BFGS: 324 16:23:06 -1013.089906 38.4361 BFGS: 325 16:23:06 -1013.415382 32.5627 BFGS: 326 16:23:06 -1013.586586 33.9144 BFGS: 327 16:23:07 -1013.649012 34.7176 BFGS: 328 16:23:07 -1013.677879 35.5370 BFGS: 329 16:23:07 -1013.688591 35.5542 BFGS: 330 16:23:07 -1013.704893 35.5131 BFGS: 331 16:23:07 -1013.803056 35.2110 BFGS: 332 16:23:07 -1014.017457 34.7823 BFGS: 333 16:23:07 -1014.613942 33.5941 BFGS: 334 16:23:07 -1016.058951 30.9125 BFGS: 335 16:23:07 -1019.315712 25.1068 BFGS: 336 16:23:07 -1023.174815 29.3356 BFGS: 337 16:23:07 -1027.142750 29.0069 BFGS: 338 16:23:08 -1031.119458 25.3686 BFGS: 339 16:23:08 -1034.729331 18.7485 BFGS: 340 16:23:08 -1037.375882 9.1206 BFGS: 341 16:23:08 -1037.945224 13.4917 BFGS: 342 16:23:08 -1037.966798 15.4151 BFGS: 343 16:23:08 -1037.970625 15.3248 BFGS: 344 16:23:08 -1037.972862 15.5214 BFGS: 345 16:23:08 -1037.973341 15.3688 BFGS: 346 16:23:08 -1037.973692 15.1792 BFGS: 347 16:23:08 -1037.973733 15.1623 BFGS: 348 16:23:08 -1037.973917 15.1262 BFGS: 349 16:23:08 -1037.974186 15.1024 BFGS: 350 16:23:09 -1037.975064 15.0582 BFGS: 351 16:23:09 -1037.977178 14.9944 BFGS: 352 16:23:09 -1037.982893 14.8860 BFGS: 353 16:23:09 -1037.997659 14.7068 BFGS: 354 16:23:09 -1038.036409 14.3985 BFGS: 355 16:23:09 -1038.136994 13.8603 BFGS: 356 16:23:09 -1038.395489 12.9040 BFGS: 357 16:23:09 -1039.033062 15.0231 BFGS: 358 16:23:09 -1040.385805 16.4355 BFGS: 359 16:23:09 -1041.876254 14.1428 BFGS: 360 16:23:09 -1042.917379 9.9743 BFGS: 361 16:23:10 -1043.674033 5.2498 BFGS: 362 16:23:10 -1044.018990 1.4806 BFGS: 363 16:23:10 -1044.036842 0.3623 BFGS: 364 16:23:10 -1044.037923 0.0421 BFGS: 365 16:23:10 -1044.037978 0.0173 BFGS: 366 16:23:10 -1044.037980 0.0057 BFGS: 367 16:23:10 -1044.037980 0.0006 BFGS: 368 16:23:10 -1044.037980 0.0001 BFGS: 369 16:23:10 -1044.037980 0.0000 BFGS: 370 16:23:10 -1044.037980 0.0000 BFGS: 371 16:23:10 -1044.037980 0.0000 BFGS: 372 16:23:11 -1044.037980 0.0000 BFGS: 373 16:23:11 -1044.037980 0.0000 Minimization converged after 373 steps. Maximum force component: 4.696391753911421e-09 eV/Angstrom Maximum stress component: 1.105467154397181e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[7.50000000e-01 9.15047269e-01 7.50000000e-01] [7.50000000e-01 8.49527311e-02 2.50000000e-01] [2.50000000e-01 4.15047269e-01 7.50000000e-01] [2.50000000e-01 5.84952731e-01 2.50000000e-01] [2.50000000e-01 8.49527311e-02 2.50000000e-01] [2.50000000e-01 9.15047269e-01 7.50000000e-01] [7.50000000e-01 5.84952731e-01 2.50000000e-01] [7.50000000e-01 4.15047269e-01 7.50000000e-01] [5.00000000e-01 1.67739463e-01 7.50000000e-01] [1.00000000e+00 8.32260537e-01 2.50000000e-01] [5.00000000e-01 6.67739463e-01 7.50000000e-01] [4.31680034e-13 3.32260537e-01 2.50000000e-01] [5.00000000e-01 8.32260537e-01 2.50000000e-01] [4.31773516e-13 1.67739463e-01 7.50000000e-01] [5.00000000e-01 3.32260537e-01 2.50000000e-01] [1.00000000e+00 6.67739463e-01 7.50000000e-01]] cellpar = Cell([[2.8671243006894684, -3.409845523151533e-34, 0.0], [-1.5010280273577946e-34, 4.953081564617867, 0.0], [0.0, 0.0, 2.333729880839694]]) forces = [[-4.66763329e-10 1.62816527e-09 4.69639175e-09] [ 4.66763329e-10 -1.62816527e-09 4.69639175e-09] [ 4.66763329e-10 1.62816527e-09 -4.69639175e-09] [-4.66763329e-10 -1.62816527e-09 -4.69639175e-09] [ 4.66763329e-10 -1.62816527e-09 -4.69639175e-09] [-4.66763329e-10 1.62816527e-09 -4.69639175e-09] [-4.66763329e-10 -1.62816527e-09 4.69639175e-09] [ 4.66763329e-10 1.62816527e-09 4.69639175e-09] [-9.43645350e-10 -1.39575713e-09 -2.30603144e-09] [ 9.43645350e-10 1.39575713e-09 -2.30603144e-09] [ 9.43645350e-10 -1.39575713e-09 2.30603144e-09] [-9.43645350e-10 1.39575713e-09 2.30603144e-09] [ 9.43645350e-10 1.39575713e-09 2.30603144e-09] [-9.43645350e-10 -1.39575713e-09 2.30603144e-09] [-9.43645350e-10 1.39575713e-09 -2.30603144e-09] [ 9.43645350e-10 -1.39575713e-09 -2.30603144e-09]] stress = [ 1.10546715e-09 1.74068501e-10 5.47219134e-10 0.00000000e+00 0.00000000e+00 -1.38873199e-32] energy per atom = -65.25237375683635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oP16_61_c_c, while relaxed is AB_oP4_51_e_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.