element(s): ['C', 'H', 'P'] AFLOW prototype label: A3B9C_oP104_62_2c2d_2c8d_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['22.4019', '0.42150889', '0.24541222', '0.94803214', '0.25653964', '0.30506632', '0.71501351', '0.94985365', '0.056597876', '0.30371721', '0.91515041', '0.023273823', '0.39533155', '0.22948109', '0.579247', '0.94235689', '0.89946078', '0.77107205', '0.80454745', '0.89838558', '0.25028501', '0.076772665', '0.84389835', '0.68199442', '0.94819972', '0.88940683', '0.96902224', '0.89436532', '0.90278223', '0.72977123', '0.96232311', '0.99995531', '0.71075636', '0.67039606', '0.65595159', '0.34728072', '0.79931974', '0.88447946', '0.052569513', '0.85243325', '0.90314928', '0.29274053', '0.78411506', '0.99934915', '0.30476316'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P'] representative atom coordinates = [[0.94803214 0.25 0.25653964] [0.30506632 0.25 0.71501351] [0.94235689 0.89946078 0.77107205] [0.80454745 0.89838558 0.25028501] [0.94985365 0.25 0.05659788] [0.30371721 0.25 0.91515041] [0.07677267 0.84389835 0.68199442] [0.94819972 0.88940683 0.96902224] [0.89436532 0.90278223 0.72977123] [0.96232311 0.99995531 0.71075636] [0.67039606 0.65595159 0.34728072] [0.79931974 0.88447946 0.05256951] [0.85243325 0.90314928 0.29274053] [0.78411506 0.99934915 0.30476316] [0.02327382 0.25 0.39533155] [0.22948109 0.25 0.579247 ]] spacegroup = 62 cell = [[22.4019, 0, 0], [0, 9.4426, 0], [0, 0, 5.4977]] ========================================= Step Time Energy fmax BFGS: 0 17:53:14 -549.529906 8.2994 BFGS: 1 17:53:17 -547.864860 16.6309 BFGS: 2 17:53:18 -560.451705 7.1638 BFGS: 3 17:53:18 -545.388888 40.8901 BFGS: 4 17:53:20 -557.808258 9.6427 BFGS: 5 17:53:21 -547.949323 28.8105 BFGS: 6 17:53:22 -548.939076 29.7990 BFGS: 7 17:53:24 -552.621225 24.5044 BFGS: 8 17:53:25 -553.931921 26.0812 BFGS: 9 17:53:28 -554.916573 15.0519 BFGS: 10 17:53:30 -557.664161 10.9242 BFGS: 11 17:53:31 -560.289302 16.9432 BFGS: 12 17:53:34 -560.007809 17.3907 BFGS: 13 17:53:37 -557.208553 22.1448 BFGS: 14 17:53:39 -559.195067 12.3416 BFGS: 15 17:53:42 -557.600082 14.4597 BFGS: 16 17:53:44 -561.248481 15.6382 BFGS: 17 17:53:45 -564.273445 12.1313 BFGS: 18 17:53:47 -561.056131 25.7342 BFGS: 19 17:53:49 -567.298253 5.1126 BFGS: 20 17:53:51 -568.253813 13.8842 BFGS: 21 17:53:53 -571.719810 5.2960 BFGS: 22 17:53:56 -575.526142 5.3884 BFGS: 23 17:53:58 -578.672924 9.3782 BFGS: 24 17:54:00 -581.907930 11.7040 BFGS: 25 17:54:01 -585.765777 13.1441 BFGS: 26 17:54:03 -590.079228 13.0074 BFGS: 27 17:54:05 -594.994439 13.3681 BFGS: 28 17:54:07 -600.200020 14.0142 BFGS: 29 17:54:09 -605.643776 15.2411 BFGS: 30 17:54:11 -609.671543 15.9393 BFGS: 31 17:54:14 -614.680906 16.5766 BFGS: 32 17:54:18 -619.219672 17.0446 BFGS: 33 17:54:22 -625.866749 18.0144 BFGS: 34 17:54:24 -632.924872 18.2293 BFGS: 35 17:54:27 -639.817637 23.6601 BFGS: 36 17:54:29 -646.864574 28.6271 BFGS: 37 17:54:33 -653.905260 29.7870 BFGS: 38 17:54:34 -660.752729 27.3581 BFGS: 39 17:54:36 -668.130522 24.2852 BFGS: 40 17:54:38 -677.121521 21.7157 BFGS: 41 17:54:39 -687.877647 17.9817 BFGS: 42 17:54:40 -698.131531 16.9015 BFGS: 43 17:54:41 -712.332608 17.3337 BFGS: 44 17:54:42 -735.346523 18.2092 BFGS: 45 17:54:44 -752.236804 19.5042 BFGS: 46 17:54:46 -779.210829 15.5225 BFGS: 47 17:54:47 -810.709915 16.5173 BFGS: 48 17:54:47 -829.420205 15.2048 BFGS: 49 17:54:49 -845.655677 22.0996 BFGS: 50 17:54:49 -861.143872 21.3017 BFGS: 51 17:54:50 -875.274330 19.8865 BFGS: 52 17:54:52 -886.404855 13.1031 BFGS: 53 17:54:53 -895.426858 13.0713 BFGS: 54 17:54:54 -903.567114 13.2765 BFGS: 55 17:54:56 -911.222676 12.8228 BFGS: 56 17:54:56 -920.178478 14.3424 BFGS: 57 17:54:58 -929.427645 16.5540 BFGS: 58 17:54:59 -937.653595 21.7724 BFGS: 59 17:55:00 -950.530717 21.6969 BFGS: 60 17:55:02 -962.774266 24.5694 BFGS: 61 17:55:04 -986.390925 28.9870 BFGS: 62 17:55:07 -1006.462559 31.1621 BFGS: 63 17:55:11 -1021.181750 30.2111 BFGS: 64 17:55:12 -1037.375574 27.5250 BFGS: 65 17:55:15 -1051.657477 29.2489 BFGS: 66 17:55:18 -1064.547182 29.9365 BFGS: 67 17:55:20 -1081.050826 39.4698 BFGS: 68 17:55:20 -1096.465559 36.4692 BFGS: 69 17:55:21 -1111.153850 37.9932 BFGS: 70 17:55:22 -1121.208462 44.7668 BFGS: 71 17:55:23 -1136.931699 28.5314 BFGS: 72 17:55:25 -1155.608255 28.8063 BFGS: 73 17:55:26 -1173.052548 34.6203 BFGS: 74 17:55:27 -1181.773492 56.3815 BFGS: 75 17:55:28 -1192.654505 32.1100 BFGS: 76 17:55:29 -1198.513011 24.8608 BFGS: 77 17:55:30 -1204.143068 23.9532 BFGS: 78 17:55:32 -1214.701833 20.8681 BFGS: 79 17:55:33 -1222.676957 22.6095 BFGS: 80 17:55:34 -1230.065934 41.4065 BFGS: 81 17:55:36 -1232.601155 32.5063 BFGS: 82 17:55:38 -1239.641209 26.2985 BFGS: 83 17:55:40 -1243.671145 20.1331 BFGS: 84 17:55:41 -1248.037099 10.9233 BFGS: 85 17:55:43 -1252.289267 13.1505 BFGS: 86 17:55:44 -1256.833424 15.5957 BFGS: 87 17:55:45 -1263.944641 23.9244 BFGS: 88 17:55:46 -1273.937090 26.3843 BFGS: 89 17:55:46 -1282.671908 35.0531 BFGS: 90 17:55:47 -1298.031545 29.5977 BFGS: 91 17:55:47 -1308.261496 28.9197 BFGS: 92 17:55:49 -1319.002071 34.1924 BFGS: 93 17:55:51 -1328.282830 34.5565 BFGS: 94 17:55:53 -1335.897547 28.2563 BFGS: 95 17:55:53 -1344.215965 33.4545 BFGS: 96 17:55:55 -1350.509047 30.9618 BFGS: 97 17:55:56 -1355.871634 25.8204 BFGS: 98 17:55:58 -1360.773414 23.3595 BFGS: 99 17:55:59 -1366.892315 26.7110 BFGS: 100 17:56:01 -1373.325873 24.9409 BFGS: 101 17:56:02 -1378.664523 26.8437 BFGS: 102 17:56:04 -1383.485639 33.8412 BFGS: 103 17:56:06 -1387.887047 39.3561 BFGS: 104 17:56:08 -1392.387402 46.3228 BFGS: 105 17:56:09 -1398.886960 54.4936 BFGS: 106 17:56:11 -1405.387139 63.8279 BFGS: 107 17:56:12 -1412.389505 77.9556 BFGS: 108 17:56:13 -1418.653013 88.4893 BFGS: 109 17:56:14 -1424.771362 87.8233 BFGS: 110 17:56:15 -1432.972469 85.9710 BFGS: 111 17:56:17 -1441.484625 55.3166 BFGS: 112 17:56:19 -1443.949579 68.6757 BFGS: 113 17:56:22 -1458.677545 49.1284 BFGS: 114 17:56:23 -1466.067890 38.7895 BFGS: 115 17:56:25 -1470.899085 35.1812 BFGS: 116 17:56:26 -1475.847165 33.0279 BFGS: 117 17:56:28 -1480.308771 33.1805 BFGS: 118 17:56:29 -1484.573654 34.3405 BFGS: 119 17:56:30 -1488.326454 35.7981 BFGS: 120 17:56:31 -1491.764486 37.6029 BFGS: 121 17:56:33 -1495.283351 39.5884 BFGS: 122 17:56:36 -1499.709701 41.4497 BFGS: 123 17:56:39 -1505.246604 43.5682 BFGS: 124 17:56:40 -1509.383009 45.6180 BFGS: 125 17:56:42 -1513.401025 46.7530 BFGS: 126 17:56:44 -1517.451535 46.3101 BFGS: 127 17:56:46 -1521.465887 45.6305 BFGS: 128 17:56:49 -1525.401549 44.3384 BFGS: 129 17:56:50 -1529.193316 42.8118 BFGS: 130 17:56:51 -1532.879715 41.0025 BFGS: 131 17:56:53 -1536.606133 39.4848 BFGS: 132 17:56:55 -1540.332701 38.1101 BFGS: 133 17:56:56 -1544.128231 36.6833 BFGS: 134 17:56:58 -1547.808694 35.3993 BFGS: 135 17:56:59 -1551.487996 33.8148 BFGS: 136 17:57:01 -1555.045171 32.1070 BFGS: 137 17:57:02 -1558.464769 30.4778 BFGS: 138 17:57:03 -1561.807621 28.4701 BFGS: 139 17:57:05 -1565.495292 25.5963 BFGS: 140 17:57:08 -1568.696159 25.2616 BFGS: 141 17:57:09 -1571.923251 25.0474 BFGS: 142 17:57:10 -1576.177299 23.7293 BFGS: 143 17:57:12 -1580.000417 21.5327 BFGS: 144 17:57:13 -1584.376586 18.6234 BFGS: 145 17:57:15 -1588.446535 17.5687 BFGS: 146 17:57:17 -1593.117904 16.7309 BFGS: 147 17:57:19 -1598.382788 17.0475 BFGS: 148 17:57:19 -1604.328496 18.7028 BFGS: 149 17:57:21 -1609.679974 17.7383 BFGS: 150 17:57:22 -1614.336616 18.2230 BFGS: 151 17:57:23 -1617.823264 13.1764 BFGS: 152 17:57:25 -1620.329883 14.8233 BFGS: 153 17:57:27 -1622.050827 14.3631 BFGS: 154 17:57:29 -1623.317350 14.6307 BFGS: 155 17:57:29 -1624.275727 17.9594 BFGS: 156 17:57:30 -1625.705941 19.5432 BFGS: 157 17:57:31 -1627.696813 19.7781 BFGS: 158 17:57:32 -1630.274524 22.1266 BFGS: 159 17:57:33 -1632.945407 26.2790 BFGS: 160 17:57:33 -1632.000204 65.4009 BFGS: 161 17:57:34 -1636.477748 64.5122 BFGS: 162 17:57:34 -1641.055207 51.6674 BFGS: 163 17:57:35 -1647.126780 27.2799 BFGS: 164 17:57:37 -1650.264083 27.7599 BFGS: 165 17:57:38 -1653.388052 29.2928 BFGS: 166 17:57:40 -1656.514256 31.7437 BFGS: 167 17:57:43 -1660.076377 34.8245 BFGS: 168 17:57:45 -1663.597689 38.8835 BFGS: 169 17:57:47 -1667.467871 42.2667 BFGS: 170 17:57:51 -1671.351815 45.6749 BFGS: 171 17:57:53 -1675.664209 48.5208 BFGS: 172 17:57:55 -1679.999693 51.0054 BFGS: 173 17:57:59 -1685.035445 53.1238 BFGS: 174 17:58:00 -1689.949935 54.7759 BFGS: 175 17:58:02 -1695.909959 56.9202 BFGS: 176 17:58:03 -1701.231136 58.2131 BFGS: 177 17:58:05 -1707.384958 57.4312 BFGS: 178 17:58:07 -1711.229477 46.9836 BFGS: 179 17:58:10 -1716.796073 46.9277 BFGS: 180 17:58:11 -1721.269865 44.9624 BFGS: 181 17:58:12 -1725.999864 43.2918 BFGS: 182 17:58:14 -1730.350490 24.4459 BFGS: 183 17:58:15 -1732.477306 16.0494 BFGS: 184 17:58:16 -1733.448638 9.6556 BFGS: 185 17:58:17 -1734.024667 7.7776 BFGS: 186 17:58:19 -1734.430588 7.3237 BFGS: 187 17:58:21 -1734.817693 6.3280 BFGS: 188 17:58:23 -1735.173387 6.7448 BFGS: 189 17:58:25 -1735.390549 5.2988 BFGS: 190 17:58:26 -1735.568871 3.7048 BFGS: 191 17:58:29 -1735.719553 2.9544 BFGS: 192 17:58:30 -1735.840479 3.6394 BFGS: 193 17:58:32 -1735.905717 3.8901 BFGS: 194 17:58:34 -1735.942465 3.8095 BFGS: 195 17:58:37 -1735.971146 3.2288 BFGS: 196 17:58:38 -1736.004537 2.2551 BFGS: 197 17:58:41 -1736.031803 2.1903 BFGS: 198 17:58:45 -1736.058367 2.2710 BFGS: 199 17:58:46 -1736.091313 2.7087 BFGS: 200 17:58:47 -1736.142407 3.2613 BFGS: 201 17:58:48 -1736.216081 3.4266 BFGS: 202 17:58:49 -1736.280352 2.6608 BFGS: 203 17:58:50 -1736.317092 1.7042 BFGS: 204 17:58:52 -1736.336946 1.5083 BFGS: 205 17:58:53 -1736.354431 1.4139 BFGS: 206 17:58:55 -1736.375096 1.4546 BFGS: 207 17:58:56 -1736.393949 1.4054 BFGS: 208 17:58:58 -1736.416285 1.4467 BFGS: 209 17:59:00 -1736.436345 1.5888 BFGS: 210 17:59:01 -1736.460786 1.6204 BFGS: 211 17:59:03 -1736.481596 1.6648 BFGS: 212 17:59:04 -1736.507665 1.8077 BFGS: 213 17:59:07 -1736.534881 1.3137 BFGS: 214 17:59:09 -1736.560067 1.1507 BFGS: 215 17:59:12 -1736.579953 1.3376 BFGS: 216 17:59:14 -1736.597649 1.6076 BFGS: 217 17:59:16 -1736.615154 1.3276 BFGS: 218 17:59:17 -1736.630056 1.0270 BFGS: 219 17:59:21 -1736.639260 1.0365 BFGS: 220 17:59:23 -1736.644487 1.1240 BFGS: 221 17:59:25 -1736.649202 1.1428 BFGS: 222 17:59:27 -1736.656607 1.2020 BFGS: 223 17:59:28 -1736.669871 1.3585 BFGS: 224 17:59:29 -1736.696040 1.7690 BFGS: 225 17:59:30 -1736.724207 2.0026 BFGS: 226 17:59:31 -1736.755942 2.1247 BFGS: 227 17:59:33 -1736.790597 2.1862 BFGS: 228 17:59:33 -1736.827534 2.2017 BFGS: 229 17:59:34 -1736.866230 2.1822 BFGS: 230 17:59:35 -1736.906454 2.1327 BFGS: 231 17:59:37 -1736.945594 2.0822 BFGS: 232 17:59:39 -1736.983855 2.0206 BFGS: 233 17:59:40 -1737.024534 1.9734 BFGS: 234 17:59:42 -1737.063754 1.9882 BFGS: 235 17:59:43 -1737.106107 1.9863 BFGS: 236 17:59:44 -1737.149466 1.9690 BFGS: 237 17:59:45 -1737.192141 1.9484 BFGS: 238 17:59:47 -1737.231133 1.9326 BFGS: 239 17:59:49 -1737.272123 1.8980 BFGS: 240 17:59:50 -1737.313027 1.8449 BFGS: 241 17:59:51 -1737.349999 1.8192 BFGS: 242 17:59:52 -1737.388199 1.7660 BFGS: 243 17:59:54 -1737.425405 1.7040 BFGS: 244 17:59:56 -1737.461195 1.6559 BFGS: 245 17:59:59 -1737.495572 1.6957 BFGS: 246 18:00:01 -1737.527073 1.7339 BFGS: 247 18:00:04 -1737.556972 1.7657 BFGS: 248 18:00:07 -1737.585297 1.8004 BFGS: 249 18:00:09 -1737.611712 1.8305 BFGS: 250 18:00:13 -1737.636105 1.8549 BFGS: 251 18:00:14 -1737.658844 1.8716 BFGS: 252 18:00:16 -1737.679235 1.8868 BFGS: 253 18:00:18 -1737.696447 1.8562 BFGS: 254 18:00:19 -1737.714070 1.8361 BFGS: 255 18:00:20 -1737.729994 1.8223 BFGS: 256 18:00:21 -1737.745091 1.7911 BFGS: 257 18:00:22 -1737.757906 1.7376 BFGS: 258 18:00:23 -1737.770534 1.6756 BFGS: 259 18:00:24 -1737.782192 1.6072 BFGS: 260 18:00:25 -1737.792602 1.5214 BFGS: 261 18:00:26 -1737.802875 1.4058 BFGS: 262 18:00:27 -1737.811561 1.3078 BFGS: 263 18:00:28 -1737.820039 1.2142 BFGS: 264 18:00:29 -1737.827662 1.1220 BFGS: 265 18:00:30 -1737.835532 0.9862 BFGS: 266 18:00:31 -1737.841024 0.8547 BFGS: 267 18:00:34 -1737.845928 0.6889 BFGS: 268 18:00:35 -1737.850125 0.5441 BFGS: 269 18:00:36 -1737.853602 0.5008 BFGS: 270 18:00:37 -1737.856472 0.5174 BFGS: 271 18:00:38 -1737.858708 0.6986 BFGS: 272 18:00:39 -1737.862385 0.6782 BFGS: 273 18:00:40 -1737.877392 1.0111 BFGS: 274 18:00:41 -1737.888275 0.9739 BFGS: 275 18:00:41 -1737.902458 0.9524 BFGS: 276 18:00:43 -1737.922336 1.3334 BFGS: 277 18:00:43 -1737.942484 1.5667 BFGS: 278 18:00:45 -1737.963113 1.6641 BFGS: 279 18:00:47 -1737.985072 1.7174 BFGS: 280 18:00:48 -1738.007292 1.7365 BFGS: 281 18:00:50 -1738.032846 1.7291 BFGS: 282 18:00:53 -1738.055110 1.7685 BFGS: 283 18:00:55 -1738.081039 1.7603 BFGS: 284 18:00:57 -1738.105716 1.8335 BFGS: 285 18:00:59 -1738.132148 1.8718 BFGS: 286 18:01:02 -1738.158552 1.9317 BFGS: 287 18:01:03 -1738.185451 2.0117 BFGS: 288 18:01:05 -1738.212529 2.0996 BFGS: 289 18:01:06 -1738.240414 2.1112 BFGS: 290 18:01:07 -1738.268311 2.1966 BFGS: 291 18:01:08 -1738.296614 2.2452 BFGS: 292 18:01:09 -1738.324965 2.3112 BFGS: 293 18:01:10 -1738.353350 2.3761 BFGS: 294 18:01:11 -1738.382598 2.4358 BFGS: 295 18:01:12 -1738.412199 2.4866 BFGS: 296 18:01:13 -1738.442732 2.5445 BFGS: 297 18:01:14 -1738.470788 2.8843 BFGS: 298 18:01:15 -1738.504006 2.9341 BFGS: 299 18:01:17 -1738.537144 2.9562 BFGS: 300 18:01:18 -1738.570506 2.9812 BFGS: 301 18:01:19 -1738.603879 3.0388 BFGS: 302 18:01:21 -1738.637832 3.0718 BFGS: 303 18:01:22 -1738.671859 3.1032 BFGS: 304 18:01:23 -1738.705959 3.1350 BFGS: 305 18:01:25 -1738.740111 3.1675 BFGS: 306 18:01:26 -1738.774311 3.2010 BFGS: 307 18:01:28 -1738.809035 3.2358 BFGS: 308 18:01:30 -1738.845276 3.2512 BFGS: 309 18:01:33 -1738.881012 3.2804 BFGS: 310 18:01:34 -1738.916636 3.3120 BFGS: 311 18:01:35 -1738.952210 3.3460 BFGS: 312 18:01:36 -1738.987789 3.3809 BFGS: 313 18:01:38 -1739.022852 3.4278 BFGS: 314 18:01:41 -1739.058804 3.4673 BFGS: 315 18:01:43 -1739.095320 3.4866 BFGS: 316 18:01:44 -1739.131873 3.5176 BFGS: 317 18:01:45 -1739.168530 3.5425 BFGS: 318 18:01:48 -1739.205289 3.5704 BFGS: 319 18:01:50 -1739.242137 3.5952 BFGS: 320 18:01:52 -1739.279274 3.6212 BFGS: 321 18:01:54 -1739.318754 3.6227 BFGS: 322 18:01:57 -1739.357312 3.6506 BFGS: 323 18:01:58 -1739.396718 3.6524 BFGS: 324 18:02:00 -1739.435710 3.6737 BFGS: 325 18:02:01 -1739.492077 3.4782 BFGS: 326 18:02:03 -1739.535159 3.6007 BFGS: 327 18:02:05 -1739.576626 3.7304 BFGS: 328 18:02:07 -1739.618024 3.8560 BFGS: 329 18:02:08 -1739.660289 3.9783 BFGS: 330 18:02:09 -1739.702149 4.1043 BFGS: 331 18:02:10 -1739.744067 4.2316 BFGS: 332 18:02:10 -1739.791813 4.3315 BFGS: 333 18:02:12 -1739.836420 4.4636 BFGS: 334 18:02:13 -1739.880341 4.6036 BFGS: 335 18:02:14 -1739.924134 4.7445 BFGS: 336 18:02:15 -1739.968149 4.8910 BFGS: 337 18:02:16 -1740.012197 5.0472 BFGS: 338 18:02:17 -1740.058511 5.1894 BFGS: 339 18:02:18 -1740.104039 5.3510 BFGS: 340 18:02:20 -1740.149516 5.5258 BFGS: 341 18:02:23 -1740.195455 5.7030 BFGS: 342 18:02:26 -1740.241464 5.8887 BFGS: 343 18:02:29 -1740.287613 6.0795 BFGS: 344 18:02:31 -1740.333919 6.2772 BFGS: 345 18:02:32 -1740.381561 6.4743 BFGS: 346 18:02:34 -1740.429026 6.6829 BFGS: 347 18:02:35 -1740.478842 6.8995 BFGS: 348 18:02:36 -1740.532215 7.0923 BFGS: 349 18:02:38 -1740.584883 7.3000 BFGS: 350 18:02:40 -1740.637265 7.5224 BFGS: 351 18:02:42 -1740.689706 7.7509 BFGS: 352 18:02:43 -1740.742244 7.9885 BFGS: 353 18:02:45 -1740.794977 8.2324 BFGS: 354 18:02:49 -1740.847918 8.4839 BFGS: 355 18:02:51 -1740.901332 8.7416 BFGS: 356 18:02:52 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8671 20:20:03 -2709.064758 21.1128 BFGS: 8672 20:20:03 -2709.064758 21.1128 BFGS: 8673 20:20:03 -2709.064758 21.1128 BFGS: 8674 20:20:04 -2709.064758 21.1128 BFGS: 8675 20:20:04 -2709.064758 21.1128 BFGS: 8676 20:20:05 -2709.064758 21.1128 BFGS: 8677 20:20:05 -2709.064758 21.1128 BFGS: 8678 20:20:06 -2709.064758 21.1128 BFGS: 8679 20:20:06 -2709.064758 21.1128 BFGS: 8680 20:20:07 -2709.064758 21.1128 BFGS: 8681 20:20:08 -2709.064758 21.1128 BFGS: 8682 20:20:08 -2709.064758 21.1128 BFGS: 8683 20:20:09 -2709.064758 21.1128 BFGS: 8684 20:20:09 -2709.064758 21.1128 BFGS: 8685 20:20:09 -2709.064758 21.1128 BFGS: 8686 20:20:10 -2709.064758 21.1128 BFGS: 8687 20:20:10 -2709.064758 21.1128 BFGS: 8688 20:20:11 -2709.064758 21.1128 BFGS: 8689 20:20:11 -2709.064758 21.1128 BFGS: 8690 20:20:11 -2709.064758 21.1128 BFGS: 8691 20:20:11 -2709.064758 21.1128 BFGS: 8692 20:20:11 -2709.064758 21.1128 BFGS: 8693 20:20:12 -2709.064758 21.1128 BFGS: 8694 20:20:13 -2709.064758 21.1128 BFGS: 8695 20:20:13 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8744 20:20:33 -2709.064758 21.1128 BFGS: 8745 20:20:33 -2709.064758 21.1128 BFGS: 8746 20:20:33 -2709.064758 21.1128 BFGS: 8747 20:20:34 -2709.064758 21.1128 BFGS: 8748 20:20:34 -2709.064758 21.1128 BFGS: 8749 20:20:35 -2709.064758 21.1128 BFGS: 8750 20:20:36 -2709.064758 21.1128 BFGS: 8751 20:20:36 -2709.064758 21.1128 BFGS: 8752 20:20:37 -2709.064758 21.1128 BFGS: 8753 20:20:37 -2709.064758 21.1128 BFGS: 8754 20:20:38 -2709.064758 21.1128 BFGS: 8755 20:20:38 -2709.064758 21.1128 BFGS: 8756 20:20:39 -2709.064758 21.1128 BFGS: 8757 20:20:40 -2709.064758 21.1128 BFGS: 8758 20:20:40 -2709.064758 21.1128 BFGS: 8759 20:20:40 -2709.064758 21.1128 BFGS: 8760 20:20:41 -2709.064758 21.1128 BFGS: 8761 20:20:41 -2709.064758 21.1128 BFGS: 8762 20:20:41 -2709.064758 21.1128 BFGS: 8763 20:20:41 -2709.064758 21.1128 BFGS: 8764 20:20:41 -2709.064758 21.1128 BFGS: 8765 20:20:42 -2709.064758 21.1128 BFGS: 8766 20:20:42 -2709.064758 21.1128 BFGS: 8767 20:20:42 -2709.064758 21.1128 BFGS: 8768 20:20:43 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8817 20:21:09 -2709.064758 21.1128 BFGS: 8818 20:21:10 -2709.064758 21.1128 BFGS: 8819 20:21:11 -2709.064758 21.1128 BFGS: 8820 20:21:12 -2709.064758 21.1128 BFGS: 8821 20:21:13 -2709.064758 21.1128 BFGS: 8822 20:21:14 -2709.064758 21.1128 BFGS: 8823 20:21:14 -2709.064758 21.1128 BFGS: 8824 20:21:15 -2709.064758 21.1128 BFGS: 8825 20:21:15 -2709.064758 21.1128 BFGS: 8826 20:21:16 -2709.064758 21.1128 BFGS: 8827 20:21:17 -2709.064758 21.1128 BFGS: 8828 20:21:17 -2709.064758 21.1128 BFGS: 8829 20:21:18 -2709.064758 21.1128 BFGS: 8830 20:21:18 -2709.064758 21.1128 BFGS: 8831 20:21:19 -2709.064758 21.1128 BFGS: 8832 20:21:19 -2709.064758 21.1128 BFGS: 8833 20:21:19 -2709.064758 21.1128 BFGS: 8834 20:21:20 -2709.064758 21.1128 BFGS: 8835 20:21:20 -2709.064758 21.1128 BFGS: 8836 20:21:21 -2709.064758 21.1128 BFGS: 8837 20:21:21 -2709.064758 21.1128 BFGS: 8838 20:21:21 -2709.064758 21.1128 BFGS: 8839 20:21:22 -2709.064758 21.1128 BFGS: 8840 20:21:23 -2709.064758 21.1128 BFGS: 8841 20:21:23 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21.1128 BFGS: 9888 20:26:42 -2709.064758 21.1128 BFGS: 9889 20:26:42 -2709.064758 21.1128 BFGS: 9890 20:26:42 -2709.064758 21.1128 BFGS: 9891 20:26:43 -2709.064758 21.1128 BFGS: 9892 20:26:43 -2709.064758 21.1128 BFGS: 9893 20:26:43 -2709.064758 21.1128 BFGS: 9894 20:26:43 -2709.064758 21.1128 BFGS: 9895 20:26:44 -2709.064758 21.1128 BFGS: 9896 20:26:44 -2709.064758 21.1128 BFGS: 9897 20:26:44 -2709.064758 21.1128 BFGS: 9898 20:26:44 -2709.064758 21.1128 BFGS: 9899 20:26:45 -2709.064758 21.1128 BFGS: 9900 20:26:45 -2709.064758 21.1128 BFGS: 9901 20:26:45 -2709.064758 21.1128 BFGS: 9902 20:26:45 -2709.064758 21.1128 BFGS: 9903 20:26:46 -2709.064758 21.1128 BFGS: 9904 20:26:46 -2709.064758 21.1128 BFGS: 9905 20:26:46 -2709.064758 21.1128 BFGS: 9906 20:26:46 -2709.064758 21.1128 BFGS: 9907 20:26:47 -2709.064758 21.1128 BFGS: 9908 20:26:47 -2709.064758 21.1128 BFGS: 9909 20:26:47 -2709.064758 21.1128 BFGS: 9910 20:26:48 -2709.064758 21.1128 BFGS: 9911 20:26:48 -2709.064758 21.1128 BFGS: 9912 20:26:48 -2709.064758 21.1128 BFGS: 9913 20:26:48 -2709.064758 21.1128 BFGS: 9914 20:26:49 -2709.064758 21.1128 BFGS: 9915 20:26:49 -2709.064758 21.1128 BFGS: 9916 20:26:49 -2709.064758 21.1128 BFGS: 9917 20:26:49 -2709.064758 21.1128 BFGS: 9918 20:26:50 -2709.064758 21.1128 BFGS: 9919 20:26:50 -2709.064758 21.1128 BFGS: 9920 20:26:50 -2709.064758 21.1128 BFGS: 9921 20:26:50 -2709.064758 21.1128 BFGS: 9922 20:26:51 -2709.064758 21.1128 BFGS: 9923 20:26:51 -2709.064758 21.1128 BFGS: 9924 20:26:51 -2709.064758 21.1128 BFGS: 9925 20:26:52 -2709.064758 21.1128 BFGS: 9926 20:26:52 -2709.064758 21.1128 BFGS: 9927 20:26:53 -2709.064758 21.1128 BFGS: 9928 20:26:53 -2709.064758 21.1128 BFGS: 9929 20:26:53 -2709.064758 21.1128 BFGS: 9930 20:26:54 -2709.064758 21.1128 BFGS: 9931 20:26:54 -2709.064758 21.1128 BFGS: 9932 20:26:54 -2709.064758 21.1128 BFGS: 9933 20:26:55 -2709.064758 21.1128 BFGS: 9934 20:26:55 -2709.064758 21.1128 BFGS: 9935 20:26:55 -2709.064758 21.1128 BFGS: 9936 20:26:55 -2709.064758 21.1128 BFGS: 9937 20:26:56 -2709.064758 21.1128 BFGS: 9938 20:26:56 -2709.064758 21.1128 BFGS: 9939 20:26:56 -2709.064758 21.1128 BFGS: 9940 20:26:57 -2709.064758 21.1128 BFGS: 9941 20:26:57 -2709.064758 21.1128 BFGS: 9942 20:26:57 -2709.064758 21.1128 BFGS: 9943 20:26:58 -2709.064758 21.1128 BFGS: 9944 20:26:58 -2709.064758 21.1128 BFGS: 9945 20:26:58 -2709.064758 21.1128 BFGS: 9946 20:26:59 -2709.064758 21.1128 BFGS: 9947 20:26:59 -2709.064758 21.1128 BFGS: 9948 20:26:59 -2709.064758 21.1128 BFGS: 9949 20:26:59 -2709.064758 21.1128 BFGS: 9950 20:27:00 -2709.064758 21.1128 BFGS: 9951 20:27:00 -2709.064758 21.1128 BFGS: 9952 20:27:00 -2709.064758 21.1128 BFGS: 9953 20:27:00 -2709.064758 21.1128 BFGS: 9954 20:27:00 -2709.064758 21.1128 BFGS: 9955 20:27:00 -2709.064758 21.1128 BFGS: 9956 20:27:01 -2709.064758 21.1128 BFGS: 9957 20:27:01 -2709.064758 21.1128 BFGS: 9958 20:27:01 -2709.064758 21.1128 BFGS: 9959 20:27:01 -2709.064758 21.1128 BFGS: 9960 20:27:01 -2709.064758 21.1128 BFGS: 9961 20:27:01 -2709.064758 21.1128 BFGS: 9962 20:27:02 -2709.064758 21.1128 BFGS: 9963 20:27:02 -2709.064758 21.1128 BFGS: 9964 20:27:02 -2709.064758 21.1128 BFGS: 9965 20:27:02 -2709.064758 21.1128 BFGS: 9966 20:27:03 -2709.064758 21.1128 BFGS: 9967 20:27:03 -2709.064758 21.1128 BFGS: 9968 20:27:03 -2709.064758 21.1128 BFGS: 9969 20:27:03 -2709.064758 21.1128 BFGS: 9970 20:27:04 -2709.064758 21.1128 BFGS: 9971 20:27:04 -2709.064758 21.1128 BFGS: 9972 20:27:04 -2709.064758 21.1128 BFGS: 9973 20:27:05 -2709.064758 21.1128 BFGS: 9974 20:27:05 -2709.064758 21.1128 BFGS: 9975 20:27:05 -2709.064758 21.1128 BFGS: 9976 20:27:05 -2709.064758 21.1128 BFGS: 9977 20:27:05 -2709.064758 21.1128 BFGS: 9978 20:27:05 -2709.064758 21.1128 BFGS: 9979 20:27:05 -2709.064758 21.1128 BFGS: 9980 20:27:05 -2709.064758 21.1128 BFGS: 9981 20:27:05 -2709.064758 21.1128 BFGS: 9982 20:27:06 -2709.064758 21.1128 BFGS: 9983 20:27:06 -2709.064758 21.1128 BFGS: 9984 20:27:06 -2709.064758 21.1128 BFGS: 9985 20:27:06 -2709.064758 21.1128 BFGS: 9986 20:27:06 -2709.064758 21.1128 BFGS: 9987 20:27:06 -2709.064758 21.1128 BFGS: 9988 20:27:07 -2709.064758 21.1128 BFGS: 9989 20:27:07 -2709.064758 21.1128 BFGS: 9990 20:27:07 -2709.064758 21.1128 BFGS: 9991 20:27:07 -2709.064758 21.1128 BFGS: 9992 20:27:07 -2709.064758 21.1128 BFGS: 9993 20:27:08 -2709.064758 21.1128 BFGS: 9994 20:27:08 -2709.064758 21.1128 BFGS: 9995 20:27:08 -2709.064758 21.1128 BFGS: 9996 20:27:08 -2709.064758 21.1128 BFGS: 9997 20:27:08 -2709.064758 21.1128 BFGS: 9998 20:27:08 -2709.064758 21.1128 BFGS: 9999 20:27:09 -2709.064758 21.1128 BFGS: 10000 20:27:09 -2709.064758 21.1128 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 18.162668998586323 eV/Angstrom Maximum stress component: 1.1346024676324091 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.97473028 0.25 0.43893851] [0.52526972 0.75 0.93893851] [0.02526972 0.75 0.56106149] [0.47473028 0.25 0.06106149] [0.02651375 0.25 0.86313671] [0.47348625 0.75 0.36313671] [0.97348625 0.75 0.13686329] [0.52651375 0.25 0.63686329] [0.01385935 0.98216806 0.85637872] [0.48614065 0.01783194 0.35637872] [0.98614065 0.48216806 0.14362128] [0.51385935 0.51783194 0.64362128] [0.98614065 0.01783194 0.14362128] [0.51385935 0.98216806 0.64362128] [0.01385935 0.51783194 0.85637872] [0.48614065 0.48216806 0.35637872] [0.95572659 0.8962571 0.91558326] [0.54427341 0.1037429 0.41558326] [0.04427341 0.3962571 0.08441674] [0.45572659 0.6037429 0.58441674] [0.04427341 0.1037429 0.08441674] [0.45572659 0.8962571 0.58441674] [0.95572659 0.6037429 0.91558326] [0.54427341 0.3962571 0.41558326] [0.96655027 0.25 0.20843351] [0.53344973 0.75 0.70843351] [0.03344973 0.75 0.79156649] [0.46655027 0.25 0.29156649] [0.02108266 0.25 0.14136889] [0.47891734 0.75 0.64136889] [0.97891734 0.75 0.85863111] [0.52108266 0.25 0.35863111] [0.99096513 0.80357928 0.69285463] [0.50903487 0.19642072 0.19285463] [0.00903487 0.30357928 0.30714537] [0.49096513 0.69642072 0.80714537] [0.00903487 0.19642072 0.30714537] [0.49096513 0.80357928 0.80714537] [0.99096513 0.69642072 0.69285463] [0.50903487 0.30357928 0.19285463] [0.96998631 0.80245832 0.75805536] [0.53001369 0.19754168 0.25805536] [0.03001369 0.30245832 0.24194464] [0.46998631 0.69754168 0.74194464] [0.03001369 0.19754168 0.24194464] [0.46998631 0.80245832 0.74194464] [0.96998631 0.69754168 0.75805536] [0.53001369 0.30245832 0.25805536] [0.01347538 0.80530493 0.74436967] [0.48652462 0.19469507 0.24436967] [0.98652462 0.30530493 0.25563033] [0.51347538 0.69469507 0.75563033] [0.98652462 0.19469507 0.25563033] [0.51347538 0.80530493 0.75563033] [0.01347538 0.69469507 0.74436967] [0.48652462 0.30530493 0.24436967] [0.9819829 0.89936714 0.73504589] [0.5180171 0.10063286 0.23504589] [0.0180171 0.39936714 0.26495411] [0.4819829 0.60063286 0.76495411] [0.0180171 0.10063286 0.26495411] [0.4819829 0.89936714 0.76495411] [0.9819829 0.60063286 0.73504589] [0.5180171 0.39936714 0.23504589] [0.99519028 0.69506177 0.93109238] [0.50480972 0.30493823 0.43109238] [0.00480972 0.19506177 0.06890762] [0.49519028 0.80493823 0.56890762] [0.00480972 0.30493823 0.06890762] [0.49519028 0.69506177 0.56890762] [0.99519028 0.80493823 0.93109238] [0.50480972 0.19506177 0.43109238] [0.99247237 0.82786402 0.81212191] [0.50752763 0.17213598 0.31212191] [0.00752763 0.32786402 0.18787809] [0.49247237 0.67213598 0.68787809] [0.00752763 0.17213598 0.18787809] [0.49247237 0.82786402 0.68787809] [0.99247237 0.67213598 0.81212191] [0.50752763 0.32786402 0.31212191] [0.01529534 0.80195671 0.85982586] [0.48470466 0.19804329 0.35982586] [0.98470466 0.30195671 0.14017414] [0.51529534 0.69804329 0.64017414] [0.98470466 0.19804329 0.14017414] [0.51529534 0.80195671 0.64017414] [0.01529534 0.69804329 0.85982586] [0.48470466 0.30195671 0.35982586] [0.99632927 0.88092519 0.01523684] [0.50367073 0.11907481 0.51523684] [0.00367073 0.38092519 0.98476316] [0.49632927 0.61907481 0.48476316] [0.00367073 0.11907481 0.98476316] [0.49632927 0.88092519 0.48476316] [0.99632927 0.61907481 0.01523684] [0.50367073 0.38092519 0.51523684] [0.04864902 0.25 0.48770103] [0.45135098 0.75 0.98770103] [0.95135098 0.75 0.51229897] [0.54864902 0.25 0.01229897] [0.9547071 0.25 0.93086159] [0.5452929 0.75 0.43086159] [0.0452929 0.75 0.06913841] [0.4547071 0.25 0.56913841]] cellpar = Cell([[23.4343113509064, -1.9112830283728316e-34, 0.0], [1.7812146241042257e-34, 5.618174561989956, 0.0], [0.0, 0.0, 5.086743346080579]]) forces = [[-6.18628227e+00 3.54557166e-29 -2.56779909e+00] [ 6.18628227e+00 -5.04548059e-35 -2.56779909e+00] [ 6.18628227e+00 -5.04548059e-35 2.56779909e+00] [-6.18628227e+00 5.04548059e-35 2.56779909e+00] [-1.39247378e+01 -2.83645216e-28 7.69979216e+00] [ 1.39247378e+01 -5.67290772e-28 7.69979216e+00] [ 1.39247378e+01 2.83645216e-28 -7.69979216e+00] [-1.39247378e+01 1.13569009e-34 -7.69979216e+00] [ 3.66748770e-02 2.00435247e+00 -7.09069903e+00] [-3.66748770e-02 -2.00435247e+00 -7.09069903e+00] [-3.66748770e-02 2.00435247e+00 7.09069903e+00] [ 3.66748770e-02 -2.00435247e+00 7.09069903e+00] [-3.66748770e-02 -2.00435247e+00 7.09069903e+00] [ 3.66748770e-02 2.00435247e+00 7.09069903e+00] [ 3.66748770e-02 -2.00435247e+00 -7.09069903e+00] [-3.66748770e-02 2.00435247e+00 -7.09069903e+00] [-2.42585132e+00 1.81626690e+01 -3.73349687e+00] [ 2.42585132e+00 -1.81626690e+01 -3.73349687e+00] [ 2.42585132e+00 1.81626690e+01 3.73349687e+00] [-2.42585132e+00 -1.81626690e+01 3.73349687e+00] [ 2.42585132e+00 -1.81626690e+01 3.73349687e+00] [-2.42585132e+00 1.81626690e+01 3.73349687e+00] [-2.42585132e+00 -1.81626690e+01 -3.73349687e+00] [ 2.42585132e+00 1.81626690e+01 -3.73349687e+00] [ 3.62176826e+00 -5.31835288e-29 -6.25998165e+00] [-3.62176826e+00 -2.83645300e-28 -6.25998165e+00] [-3.62176826e+00 -2.83645300e-28 6.25998165e+00] [ 3.62176826e+00 -7.09113619e-29 6.25998165e+00] [ 7.85345312e+00 1.41822658e-27 8.94467833e-02] [-7.85345312e+00 -2.26916257e-27 8.94467833e-02] [-7.85345312e+00 -2.26916257e-27 -8.94467833e-02] [ 7.85345312e+00 2.83645323e-27 -8.94467833e-02] [ 3.64537403e+00 5.46186090e+00 -8.14822614e+00] [-3.64537403e+00 -5.46186090e+00 -8.14822614e+00] [-3.64537403e+00 5.46186090e+00 8.14822614e+00] [ 3.64537403e+00 -5.46186090e+00 8.14822614e+00] [-3.64537403e+00 -5.46186090e+00 8.14822614e+00] [ 3.64537403e+00 5.46186090e+00 8.14822614e+00] [ 3.64537403e+00 -5.46186090e+00 -8.14822614e+00] [-3.64537403e+00 5.46186090e+00 -8.14822614e+00] [-3.87869920e+00 1.15922205e+01 5.64917512e+00] [ 3.87869920e+00 -1.15922205e+01 5.64917512e+00] [ 3.87869920e+00 1.15922205e+01 -5.64917512e+00] [-3.87869920e+00 -1.15922205e+01 -5.64917512e+00] [ 3.87869920e+00 -1.15922205e+01 -5.64917512e+00] [-3.87869920e+00 1.15922205e+01 -5.64917512e+00] [-3.87869920e+00 -1.15922205e+01 5.64917512e+00] [ 3.87869920e+00 1.15922205e+01 5.64917512e+00] [ 6.18221081e+00 7.06967508e+00 1.31403915e+01] [-6.18221081e+00 -7.06967508e+00 1.31403915e+01] [-6.18221081e+00 7.06967508e+00 -1.31403915e+01] [ 6.18221081e+00 -7.06967508e+00 -1.31403915e+01] [-6.18221081e+00 -7.06967508e+00 -1.31403915e+01] [ 6.18221081e+00 7.06967508e+00 -1.31403915e+01] [ 6.18221081e+00 -7.06967508e+00 1.31403915e+01] [-6.18221081e+00 7.06967508e+00 1.31403915e+01] [-4.50584492e+00 -9.62678374e+00 2.49776972e+00] [ 4.50584492e+00 9.62678374e+00 2.49776972e+00] [ 4.50584492e+00 -9.62678374e+00 -2.49776972e+00] [-4.50584492e+00 9.62678374e+00 -2.49776972e+00] [ 4.50584492e+00 9.62678374e+00 -2.49776972e+00] [-4.50584492e+00 -9.62678374e+00 -2.49776972e+00] [-4.50584492e+00 9.62678374e+00 2.49776972e+00] [ 4.50584492e+00 -9.62678374e+00 2.49776972e+00] [-1.71487466e+01 1.45435175e+01 7.57030749e+00] [ 1.71487466e+01 -1.45435175e+01 7.57030749e+00] [ 1.71487466e+01 1.45435175e+01 -7.57030749e+00] [-1.71487466e+01 -1.45435175e+01 -7.57030749e+00] [ 1.71487466e+01 -1.45435175e+01 -7.57030749e+00] [-1.71487466e+01 1.45435175e+01 -7.57030749e+00] [-1.71487466e+01 -1.45435175e+01 7.57030749e+00] [ 1.71487466e+01 1.45435175e+01 7.57030749e+00] [ 5.56891922e+00 -1.44898182e+01 -1.64710994e+01] [-5.56891922e+00 1.44898182e+01 -1.64710994e+01] [-5.56891922e+00 -1.44898182e+01 1.64710994e+01] [ 5.56891922e+00 1.44898182e+01 1.64710994e+01] [-5.56891922e+00 1.44898182e+01 1.64710994e+01] [ 5.56891922e+00 -1.44898182e+01 1.64710994e+01] [ 5.56891922e+00 1.44898182e+01 -1.64710994e+01] [-5.56891922e+00 -1.44898182e+01 -1.64710994e+01] [ 8.91008132e+00 1.95056186e+00 6.07279835e+00] [-8.91008132e+00 -1.95056186e+00 6.07279835e+00] [-8.91008132e+00 1.95056186e+00 -6.07279835e+00] [ 8.91008132e+00 -1.95056186e+00 -6.07279835e+00] [-8.91008132e+00 -1.95056186e+00 -6.07279835e+00] [ 8.91008132e+00 1.95056186e+00 -6.07279835e+00] [ 8.91008132e+00 -1.95056186e+00 6.07279835e+00] [-8.91008132e+00 1.95056186e+00 6.07279835e+00] [ 1.78406388e-01 -8.52643055e+00 -1.66354417e+00] [-1.78406388e-01 8.52643055e+00 -1.66354417e+00] [-1.78406388e-01 -8.52643055e+00 1.66354417e+00] [ 1.78406388e-01 8.52643055e+00 1.66354417e+00] [-1.78406388e-01 8.52643055e+00 1.66354417e+00] [ 1.78406388e-01 -8.52643055e+00 1.66354417e+00] [ 1.78406388e-01 8.52643055e+00 -1.66354417e+00] [-1.78406388e-01 -8.52643055e+00 -1.66354417e+00] [-4.07547053e+00 -1.77277998e-29 -7.35050518e+00] [ 4.07547053e+00 -3.32392002e-35 -7.35050518e+00] [ 4.07547053e+00 -3.32392002e-35 7.35050518e+00] [-4.07547053e+00 8.86394978e-30 7.35050518e+00] [ 4.02363199e+00 1.77278003e-29 -1.25734973e+00] [-4.02363199e+00 -1.77278003e-29 -1.25734973e+00] [-4.02363199e+00 -4.43192545e-30 1.25734973e+00] [ 4.02363199e+00 8.86388372e-30 1.25734973e+00]] stress = [-7.21072227e-02 1.13460247e+00 1.09974337e+00 0.00000000e+00 0.00000000e+00 4.35364925e-36] energy per atom = -26.04869959389202 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0