element(s): ['C', 'O'] AFLOW prototype label: AB2_oP24_19_2a_4a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9925', '1.7008641', '1.7889793', '0.50569647', '0.81728322', '0.41739587', '0.55850285', '0.69200965', '0.085166902', '0.82945764', '0.50568715', '0.58338846', '0.67811818', '0.77858844', '0.25137073', '0.25761526', '0.67061924', '0.44218739', '0.71709881', '0.78938876', '0.9352991'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.50569647 0.81728322 0.41739587] [0.55850285 0.69200965 0.0851669 ] [0.82945764 0.50568715 0.58338846] [0.67811818 0.77858844 0.25137073] [0.25761526 0.67061924 0.44218739] [0.71709881 0.78938876 0.9352991 ]] spacegroup = 19 cell = [[3.9925, 0, 0], [0, 6.7907, 0], [0, 0, 7.1425]] ========================================= Step Time Energy fmax BFGS: 0 13:38:39 -228.053984 10.8108 BFGS: 1 13:38:39 -225.745426 19.5938 BFGS: 2 13:38:39 -228.531110 7.6762 BFGS: 3 13:38:39 -227.657996 16.9991 BFGS: 4 13:38:39 -228.813436 13.0661 BFGS: 5 13:38:40 -229.258932 14.2108 BFGS: 6 13:38:40 -230.454413 13.6155 BFGS: 7 13:38:40 -230.772051 12.4148 BFGS: 8 13:38:40 -232.345113 7.5515 BFGS: 9 13:38:40 -233.405032 5.6928 BFGS: 10 13:38:40 -234.236409 4.9699 BFGS: 11 13:38:40 -234.985001 4.7736 BFGS: 12 13:38:40 -235.722457 4.8807 BFGS: 13 13:38:41 -236.451319 4.9996 BFGS: 14 13:38:41 -237.180107 5.1217 BFGS: 15 13:38:41 -237.919662 5.2220 BFGS: 16 13:38:41 -238.690802 5.3183 BFGS: 17 13:38:41 -239.488496 5.4007 BFGS: 18 13:38:41 -240.307699 5.4795 BFGS: 19 13:38:42 -241.147538 5.5575 BFGS: 20 13:38:42 -242.007316 5.6358 BFGS: 21 13:38:42 -242.886984 5.7149 BFGS: 22 13:38:42 -243.787085 5.7952 BFGS: 23 13:38:42 -244.708542 5.8769 BFGS: 24 13:38:43 -245.652841 5.9613 BFGS: 25 13:38:43 -246.622491 6.0489 BFGS: 26 13:38:43 -247.619488 6.1359 BFGS: 27 13:38:43 -248.646712 6.2312 BFGS: 28 13:38:43 -249.707666 6.3308 BFGS: 29 13:38:43 -250.808255 6.5524 BFGS: 30 13:38:43 -251.956872 6.8098 BFGS: 31 13:38:44 -253.159573 7.0875 BFGS: 32 13:38:44 -254.427618 7.3902 BFGS: 33 13:38:44 -255.774091 7.7209 BFGS: 34 13:38:44 -257.214142 8.0769 BFGS: 35 13:38:44 -258.767273 8.4723 BFGS: 36 13:38:44 -260.450203 8.9106 BFGS: 37 13:38:45 -262.281070 9.3829 BFGS: 38 13:38:45 -264.285478 9.9111 BFGS: 39 13:38:45 -266.485584 10.4787 BFGS: 40 13:38:45 -268.901017 11.0814 BFGS: 41 13:38:45 -271.542979 11.7008 BFGS: 42 13:38:46 -274.390633 12.2831 BFGS: 43 13:38:46 -277.359486 12.7382 BFGS: 44 13:38:46 -280.233831 12.9001 BFGS: 45 13:38:46 -282.831563 12.7598 BFGS: 46 13:38:46 -285.099025 12.4050 BFGS: 47 13:38:46 -287.148078 11.9782 BFGS: 48 13:38:46 -289.085821 11.5275 BFGS: 49 13:38:46 -290.982354 11.0994 BFGS: 50 13:38:46 -292.854604 10.7019 BFGS: 51 13:38:46 -294.711381 10.3323 BFGS: 52 13:38:47 -296.573897 10.1486 BFGS: 53 13:38:47 -298.438554 10.0271 BFGS: 54 13:38:47 -300.318681 9.8517 BFGS: 55 13:38:47 -302.371427 9.9883 BFGS: 56 13:38:47 -304.333900 11.0409 BFGS: 57 13:38:47 -306.125902 14.1243 BFGS: 58 13:38:47 -308.410226 12.4380 BFGS: 59 13:38:47 -310.658846 10.3222 BFGS: 60 13:38:47 -312.886434 12.0648 BFGS: 61 13:38:48 -314.705566 15.6422 BFGS: 62 13:38:48 -318.050866 15.5002 BFGS: 63 13:38:48 -321.874607 16.2709 BFGS: 64 13:38:48 -326.189485 16.6298 BFGS: 65 13:38:48 -330.776706 16.3918 BFGS: 66 13:38:48 -334.690023 18.7664 BFGS: 67 13:38:48 -337.674533 18.9397 BFGS: 68 13:38:48 -340.646312 19.7716 BFGS: 69 13:38:49 -344.994218 15.0699 BFGS: 70 13:38:49 -348.935154 12.1457 BFGS: 71 13:38:49 -352.581338 11.6316 BFGS: 72 13:38:49 -355.898802 12.2158 BFGS: 73 13:38:49 -358.903893 12.5590 BFGS: 74 13:38:49 -361.640687 12.7179 BFGS: 75 13:38:49 -364.151626 12.7533 BFGS: 76 13:38:49 -366.451260 12.7067 BFGS: 77 13:38:49 -368.609116 12.6177 BFGS: 78 13:38:49 -370.673795 12.5058 BFGS: 79 13:38:49 -372.677811 12.3741 BFGS: 80 13:38:49 -374.644908 12.2405 BFGS: 81 13:38:49 -376.593957 12.1191 BFGS: 82 13:38:49 -378.536161 11.9953 BFGS: 83 13:38:50 -380.477678 11.8657 BFGS: 84 13:38:50 -382.422462 11.7524 BFGS: 85 13:38:50 -384.391930 11.6409 BFGS: 86 13:38:50 -386.404194 11.5767 BFGS: 87 13:38:50 -388.458454 11.5223 BFGS: 88 13:38:50 -390.636910 11.6166 BFGS: 89 13:38:50 -392.799642 11.4268 BFGS: 90 13:38:50 -394.984721 11.2999 BFGS: 91 13:38:50 -397.270574 12.4199 BFGS: 92 13:38:50 -399.742544 13.4936 BFGS: 93 13:38:50 -402.437129 14.2499 BFGS: 94 13:38:50 -405.357796 14.7279 BFGS: 95 13:38:50 -408.496211 14.9878 BFGS: 96 13:38:50 -411.837163 15.0780 BFGS: 97 13:38:50 -415.357555 15.0346 BFGS: 98 13:38:51 -419.014312 14.8636 BFGS: 99 13:38:51 -422.740394 14.5840 BFGS: 100 13:38:51 -426.447440 14.2354 BFGS: 101 13:38:51 -430.040020 14.3991 BFGS: 102 13:38:51 -433.502566 14.5969 BFGS: 103 13:38:51 -437.062449 14.8343 BFGS: 104 13:38:51 -440.762670 15.1916 BFGS: 105 13:38:51 -444.736588 15.8641 BFGS: 106 13:38:51 -448.370192 16.1614 BFGS: 107 13:38:51 -452.141324 16.4804 BFGS: 108 13:38:51 -456.037087 16.8688 BFGS: 109 13:38:51 -460.057719 17.4394 BFGS: 110 13:38:51 -464.199194 18.0711 BFGS: 111 13:38:52 -468.464970 18.7355 BFGS: 112 13:38:52 -472.846395 19.4171 BFGS: 113 13:38:52 -477.340179 20.0940 BFGS: 114 13:38:52 -481.946608 20.7806 BFGS: 115 13:38:52 -486.648704 21.4494 BFGS: 116 13:38:52 -491.438813 22.1090 BFGS: 117 13:38:52 -496.292347 22.7480 BFGS: 118 13:38:52 -501.195632 23.3740 BFGS: 119 13:38:52 -506.115656 23.9597 BFGS: 120 13:38:52 -511.040986 24.5032 BFGS: 121 13:38:53 -515.966581 25.0194 BFGS: 122 13:38:53 -520.904184 25.5209 BFGS: 123 13:38:53 -525.901527 26.0224 BFGS: 124 13:38:53 -531.010240 26.5605 BFGS: 125 13:38:53 -536.244073 27.1351 BFGS: 126 13:38:53 -541.593458 27.7176 BFGS: 127 13:38:53 -547.055656 28.2983 BFGS: 128 13:38:53 -552.633028 28.8844 BFGS: 129 13:38:53 -558.306280 29.4840 BFGS: 130 13:38:53 -564.046616 30.0419 BFGS: 131 13:38:54 -569.761895 30.5472 BFGS: 132 13:38:54 -575.230814 30.9719 BFGS: 133 13:38:54 -580.381471 31.3090 BFGS: 134 13:38:54 -585.276963 31.5565 BFGS: 135 13:38:54 -589.970292 31.7237 BFGS: 136 13:38:54 -594.544078 31.8614 BFGS: 137 13:38:54 -598.951651 31.9505 BFGS: 138 13:38:54 -603.465683 32.0957 BFGS: 139 13:38:54 -609.318963 32.6903 BFGS: 140 13:38:55 -613.488267 32.6815 BFGS: 141 13:38:55 -617.640468 32.7201 BFGS: 142 13:38:55 -621.819616 32.7678 BFGS: 143 13:38:55 -626.330447 32.7752 BFGS: 144 13:38:55 -631.461824 32.6852 BFGS: 145 13:38:55 -636.528752 32.5567 BFGS: 146 13:38:55 -641.298652 32.3726 BFGS: 147 13:38:55 -645.502476 32.1921 BFGS: 148 13:38:55 -649.561293 31.9450 BFGS: 149 13:38:56 -653.584489 31.7149 BFGS: 150 13:38:56 -657.586324 31.4373 BFGS: 151 13:38:56 -661.428706 31.1924 BFGS: 152 13:38:56 -665.131373 30.9110 BFGS: 153 13:38:56 -668.742546 30.6917 BFGS: 154 13:38:56 -672.249426 30.3893 BFGS: 155 13:38:56 -675.724832 30.1794 BFGS: 156 13:38:56 -679.123978 29.8676 BFGS: 157 13:38:56 -682.507819 29.6525 BFGS: 158 13:38:56 -685.837719 29.3643 BFGS: 159 13:38:57 -689.152846 29.1170 BFGS: 160 13:38:57 -692.445028 28.8588 BFGS: 161 13:38:57 -695.718483 28.5986 BFGS: 162 13:38:57 -698.984347 28.3305 BFGS: 163 13:38:57 -702.242963 28.0678 BFGS: 164 13:38:57 -705.502208 27.8235 BFGS: 165 13:38:57 -708.754567 27.5725 BFGS: 166 13:38:57 -711.999773 27.3086 BFGS: 167 13:38:57 -715.246068 27.0466 BFGS: 168 13:38:58 -718.502453 26.7833 BFGS: 169 13:38:58 -721.786839 26.5368 BFGS: 170 13:38:58 -725.105985 26.2742 BFGS: 171 13:38:58 -728.467755 26.0078 BFGS: 172 13:38:58 -731.889834 25.7320 BFGS: 173 13:38:58 -735.376992 25.4365 BFGS: 174 13:38:58 -738.940269 25.1266 BFGS: 175 13:38:58 -742.588298 24.7646 BFGS: 176 13:38:58 -746.370091 24.4273 BFGS: 177 13:38:59 -750.104440 24.0892 BFGS: 178 13:38:59 -753.328004 23.8252 BFGS: 179 13:38:59 -756.814857 23.5432 BFGS: 180 13:38:59 -760.368419 23.2534 BFGS: 181 13:38:59 -764.088731 22.8265 BFGS: 182 13:38:59 -767.220689 22.9013 BFGS: 183 13:38:59 -770.264616 23.8754 BFGS: 184 13:38:59 -773.382900 24.5068 BFGS: 185 13:39:00 -777.089569 25.7864 BFGS: 186 13:39:00 -780.732861 26.7350 BFGS: 187 13:39:00 -784.331796 28.0018 BFGS: 188 13:39:00 -787.843966 28.8800 BFGS: 189 13:39:00 -791.266507 30.0211 BFGS: 190 13:39:00 -794.595459 30.5282 BFGS: 191 13:39:00 -797.759820 31.2853 BFGS: 192 13:39:00 -800.737063 31.3275 BFGS: 193 13:39:00 -803.495220 31.6726 BFGS: 194 13:39:00 -806.152803 31.1262 BFGS: 195 13:39:01 -808.506343 31.4557 BFGS: 196 13:39:01 -811.719419 29.8948 BFGS: 197 13:39:01 -814.627984 29.2193 BFGS: 198 13:39:01 -817.412963 28.2447 BFGS: 199 13:39:01 -819.783151 27.0645 BFGS: 200 13:39:01 -822.357023 26.5467 BFGS: 201 13:39:01 -825.148507 24.9664 BFGS: 202 13:39:01 -828.366785 25.4173 BFGS: 203 13:39:01 -832.112181 25.4859 BFGS: 204 13:39:01 -835.679141 27.3263 BFGS: 205 13:39:02 -839.186972 29.4984 BFGS: 206 13:39:02 -842.727342 31.7296 BFGS: 207 13:39:02 -846.327709 34.2662 BFGS: 208 13:39:02 -850.108442 37.1113 BFGS: 209 13:39:02 -853.956351 40.0551 BFGS: 210 13:39:02 -858.160681 43.7529 BFGS: 211 13:39:02 -862.350376 47.1419 BFGS: 212 13:39:02 -867.215720 51.8552 BFGS: 213 13:39:03 -871.835382 55.8335 BFGS: 214 13:39:03 -875.784732 59.3647 BFGS: 215 13:39:03 -879.574880 62.0932 BFGS: 216 13:39:03 -883.013762 64.2101 BFGS: 217 13:39:03 -886.518427 65.6182 BFGS: 218 13:39:04 -889.905977 66.3623 BFGS: 219 13:39:04 -893.471824 66.4194 BFGS: 220 13:39:04 -897.147583 66.0615 BFGS: 221 13:39:04 -901.003933 64.6481 BFGS: 222 13:39:05 -905.011077 67.6518 BFGS: 223 13:39:05 -909.422293 70.0227 BFGS: 224 13:39:05 -914.735374 72.0003 BFGS: 225 13:39:06 -921.049245 73.3343 BFGS: 226 13:39:06 -927.781002 72.9234 BFGS: 227 13:39:06 -934.790910 73.0628 BFGS: 228 13:39:06 -941.161414 71.1818 BFGS: 229 13:39:07 -947.670963 68.7256 BFGS: 230 13:39:07 -954.886898 64.2080 BFGS: 231 13:39:07 -961.699894 59.2801 BFGS: 232 13:39:07 -969.199368 52.2119 BFGS: 233 13:39:08 -975.542557 45.8543 BFGS: 234 13:39:08 -980.659986 40.1290 BFGS: 235 13:39:08 -985.258950 34.9319 BFGS: 236 13:39:08 -989.436119 30.1100 BFGS: 237 13:39:08 -993.145070 25.8228 BFGS: 238 13:39:09 -996.569813 22.1351 BFGS: 239 13:39:09 -999.539316 21.3767 BFGS: 240 13:39:09 -1002.310408 19.5226 BFGS: 241 13:39:09 -1004.743847 18.9493 BFGS: 242 13:39:09 -1007.040506 17.6931 BFGS: 243 13:39:09 -1009.159159 18.3761 BFGS: 244 13:39:09 -1011.163787 19.5347 BFGS: 245 13:39:09 -1013.110093 20.8543 BFGS: 246 13:39:10 -1014.957193 21.9538 BFGS: 247 13:39:10 -1016.801283 23.1768 BFGS: 248 13:39:10 -1018.575763 24.2143 BFGS: 249 13:39:10 -1020.356856 25.2681 BFGS: 250 13:39:10 -1022.095951 26.1998 BFGS: 251 13:39:10 -1023.834409 27.0364 BFGS: 252 13:39:10 -1025.539196 27.7157 BFGS: 253 13:39:11 -1027.231440 28.2658 BFGS: 254 13:39:11 -1028.887347 28.5711 BFGS: 255 13:39:11 -1030.513283 28.6438 BFGS: 256 13:39:11 -1032.099948 28.4158 BFGS: 257 13:39:12 -1033.650485 27.8803 BFGS: 258 13:39:12 -1035.108198 27.0116 BFGS: 259 13:39:12 -1036.463635 25.8509 BFGS: 260 13:39:12 -1037.728206 24.4026 BFGS: 261 13:39:13 -1038.934539 22.6666 BFGS: 262 13:39:13 -1040.088149 20.6299 BFGS: 263 13:39:13 -1041.217357 18.2801 BFGS: 264 13:39:14 -1042.324526 16.7981 BFGS: 265 13:39:14 -1043.451802 15.9397 BFGS: 266 13:39:14 -1044.583384 14.8887 BFGS: 267 13:39:14 -1045.795408 13.3296 BFGS: 268 13:39:15 -1047.007727 11.3108 BFGS: 269 13:39:15 -1048.333264 11.4052 BFGS: 270 13:39:15 -1049.137303 11.5807 BFGS: 271 13:39:16 -1049.859911 11.1593 BFGS: 272 13:39:16 -1050.607209 9.3004 BFGS: 273 13:39:16 -1051.170573 6.7364 BFGS: 274 13:39:17 -1051.474563 5.7747 BFGS: 275 13:39:17 -1051.731660 5.9626 BFGS: 276 13:39:17 -1052.035828 5.1556 BFGS: 277 13:39:17 -1052.302022 3.8913 BFGS: 278 13:39:18 -1052.450857 4.4692 BFGS: 279 13:39:18 -1052.515372 3.6889 BFGS: 280 13:39:18 -1052.588183 2.1660 BFGS: 281 13:39:19 -1052.608961 2.0921 BFGS: 282 13:39:19 -1052.622679 2.1986 BFGS: 283 13:39:19 -1052.629187 2.1735 BFGS: 284 13:39:20 -1052.641063 2.0812 BFGS: 285 13:39:20 -1052.649547 2.0853 BFGS: 286 13:39:20 -1052.664465 1.8155 BFGS: 287 13:39:20 -1052.673690 1.6336 BFGS: 288 13:39:21 -1052.683131 1.3136 BFGS: 289 13:39:21 -1052.689036 1.0374 BFGS: 290 13:39:21 -1052.693570 0.7808 BFGS: 291 13:39:21 -1052.695572 0.8027 BFGS: 292 13:39:21 -1052.696803 0.8550 BFGS: 293 13:39:22 -1052.697752 0.8725 BFGS: 294 13:39:22 -1052.698711 0.8301 BFGS: 295 13:39:22 -1052.699429 0.7265 BFGS: 296 13:39:22 -1052.699842 0.6214 BFGS: 297 13:39:23 -1052.700021 0.5707 BFGS: 298 13:39:23 -1052.700120 0.5464 BFGS: 299 13:39:23 -1052.700186 0.5397 BFGS: 300 13:39:24 -1052.700271 0.5414 BFGS: 301 13:39:24 -1052.700347 0.5504 BFGS: 302 13:39:24 -1052.700401 0.5595 BFGS: 303 13:39:24 -1052.700424 0.5603 BFGS: 304 13:39:25 -1052.700436 0.5566 BFGS: 305 13:39:25 -1052.700443 0.5512 BFGS: 306 13:39:25 -1052.700446 0.5454 BFGS: 307 13:39:25 -1052.700449 0.5400 BFGS: 308 13:39:26 -1052.700451 0.5369 BFGS: 309 13:39:26 -1052.700452 0.5362 BFGS: 310 13:39:26 -1052.700453 0.5370 BFGS: 311 13:39:27 -1052.700453 0.5381 BFGS: 312 13:39:27 -1052.700453 0.5389 BFGS: 313 13:39:27 -1052.700453 0.5397 BFGS: 314 13:39:27 -1052.700453 0.5400 BFGS: 315 13:39:28 -1052.700453 0.5406 BFGS: 316 13:39:28 -1052.700453 0.5409 BFGS: 317 13:39:28 -1052.700453 0.5419 BFGS: 318 13:39:28 -1052.700453 0.5431 BFGS: 319 13:39:29 -1052.700454 0.5454 BFGS: 320 13:39:29 -1052.700455 0.5488 BFGS: 321 13:39:29 -1052.700459 0.5546 BFGS: 322 13:39:29 -1052.700468 0.5639 BFGS: 323 13:39:30 -1052.700491 0.5793 BFGS: 324 13:39:30 -1052.700553 0.6048 BFGS: 325 13:39:30 -1052.700714 0.6476 BFGS: 326 13:39:30 -1052.701138 0.7205 BFGS: 327 13:39:31 -1052.702264 0.8482 BFGS: 328 13:39:31 -1052.705349 1.0961 BFGS: 329 13:39:31 -1052.713677 1.5784 BFGS: 330 13:39:32 -1052.740191 2.7112 BFGS: 331 13:39:32 -1052.823947 5.8841 BFGS: 332 13:39:32 -1052.867342 8.9572 BFGS: 333 13:39:32 -1053.024860 8.4438 BFGS: 334 13:39:32 -1053.431595 8.3943 BFGS: 335 13:39:32 -1053.910408 7.8526 BFGS: 336 13:39:33 -1054.632071 5.3163 BFGS: 337 13:39:33 -1054.962963 3.9719 BFGS: 338 13:39:33 -1054.919199 4.5507 BFGS: 339 13:39:33 -1055.108495 3.3885 BFGS: 340 13:39:34 -1055.120656 3.6486 BFGS: 341 13:39:34 -1055.126404 3.8180 BFGS: 342 13:39:34 -1055.128484 3.8664 BFGS: 343 13:39:34 -1055.130089 3.8958 BFGS: 344 13:39:35 -1055.130682 3.8728 BFGS: 345 13:39:35 -1055.132504 3.7968 BFGS: 346 13:39:35 -1055.135255 3.6942 BFGS: 347 13:39:36 -1055.142760 3.4869 BFGS: 348 13:39:36 -1055.159434 3.0917 BFGS: 349 13:39:36 -1055.195805 2.3547 BFGS: 350 13:39:36 -1055.254818 2.1326 BFGS: 351 13:39:37 -1055.314426 1.3897 BFGS: 352 13:39:37 -1055.344240 0.5287 BFGS: 353 13:39:37 -1055.350273 0.1881 BFGS: 354 13:39:37 -1055.350640 0.0786 BFGS: 355 13:39:37 -1055.350670 0.0225 BFGS: 356 13:39:38 -1055.350675 0.0062 BFGS: 357 13:39:38 -1055.350675 0.0008 BFGS: 358 13:39:38 -1055.350675 0.0002 BFGS: 359 13:39:38 -1055.350675 0.0001 BFGS: 360 13:39:39 -1055.350675 0.0000 BFGS: 361 13:39:39 -1055.350675 0.0000 BFGS: 362 13:39:39 -1055.350675 0.0000 BFGS: 363 13:39:39 -1055.350675 0.0000 BFGS: 364 13:39:39 -1055.350675 0.0000 BFGS: 365 13:39:39 -1055.350675 0.0000 BFGS: 366 13:39:39 -1055.350675 0.0000 BFGS: 367 13:39:39 -1055.350675 0.0000 Minimization converged after 367 steps. Maximum force component: 8.630257921987076e-09 eV/Angstrom Maximum stress component: 1.3131452755236044e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.13695268e-01 4.53228895e-02 2.79400609e-01] [2.86304732e-01 9.54677111e-01 7.79400609e-01] [7.86304732e-01 5.45322889e-01 2.20599391e-01] [7.13695268e-01 4.54677111e-01 7.20599391e-01] [4.99811123e-01 6.62822877e-01 9.67154745e-01] [1.88877150e-04 3.37177123e-01 4.67154745e-01] [5.00188877e-01 1.62822877e-01 5.32845255e-01] [9.99811123e-01 8.37177123e-01 3.28452555e-02] [4.72382600e-01 5.06168245e-01 4.60383644e-01] [2.76174001e-02 4.93831755e-01 9.60383644e-01] [5.27617400e-01 6.16824466e-03 3.96163561e-02] [9.72382600e-01 9.93831755e-01 5.39616356e-01] [7.21408275e-01 8.84656162e-01 2.92812184e-01] [7.78591725e-01 1.15343838e-01 7.92812184e-01] [2.78591725e-01 3.84656162e-01 2.07187816e-01] [2.21408275e-01 6.15343838e-01 7.07187816e-01] [9.36320362e-01 6.81188953e-01 4.83795053e-01] [5.63679638e-01 3.18811047e-01 9.83795053e-01] [6.36796381e-02 1.81188953e-01 1.62049472e-02] [4.36320362e-01 8.18811047e-01 5.16204947e-01] [7.83272293e-01 7.96893311e-01 7.38191403e-01] [7.16727707e-01 2.03106689e-01 2.38191403e-01] [2.16727707e-01 2.96893311e-01 7.61808597e-01] [2.83272293e-01 7.03106689e-01 2.61808597e-01]] cellpar = Cell([2.4382003250964437, 3.927444809946422, 4.545683731355982]) forces = [[ 8.54954321e-09 -1.39123980e-09 4.25983147e-09] [-8.54954321e-09 1.39123980e-09 4.25983147e-09] [-8.54954321e-09 -1.39123980e-09 -4.25983147e-09] [ 8.54954321e-09 1.39123980e-09 -4.25983147e-09] [ 1.48336188e-09 -8.63025792e-09 1.48799842e-10] [-1.48336188e-09 8.63025792e-09 1.48799842e-10] [-1.48336188e-09 -8.63025792e-09 -1.48799842e-10] [ 1.48336188e-09 8.63025792e-09 -1.48799842e-10] [ 3.71265348e-09 -1.05869063e-09 -1.49089161e-09] [-3.71265348e-09 1.05869063e-09 -1.49089161e-09] [-3.71265348e-09 -1.05869063e-09 1.49089161e-09] [ 3.71265348e-09 1.05869063e-09 1.49089161e-09] [-1.50087902e-09 2.56332182e-09 -7.46339402e-09] [ 1.50087902e-09 -2.56332182e-09 -7.46339402e-09] [ 1.50087902e-09 2.56332182e-09 7.46339402e-09] [-1.50087902e-09 -2.56332182e-09 7.46339402e-09] [-6.41885859e-09 7.23338094e-10 3.35737401e-09] [ 6.41885859e-09 -7.23338094e-10 3.35737401e-09] [ 6.41885859e-09 7.23338094e-10 -3.35737401e-09] [-6.41885859e-09 -7.23338094e-10 -3.35737401e-09] [ 8.24024489e-10 -2.81003789e-09 3.65727568e-10] [-8.24024489e-10 2.81003789e-09 3.65727568e-10] [-8.24024489e-10 -2.81003789e-09 -3.65727568e-10] [ 8.24024489e-10 2.81003789e-09 -3.65727568e-10]] stress = [1.05699189e-09 1.31314528e-09 1.11173216e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -43.97294479920395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0