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 09:15:48 -549.529906 8.299375 BFGS: 1 09:15:48 -547.864860 16.630901 BFGS: 2 09:15:49 -560.451705 7.163755 BFGS: 3 09:15:49 -545.388888 40.890099 BFGS: 4 09:15:50 -557.808258 9.642709 BFGS: 5 09:15:50 -547.949323 28.810494 BFGS: 6 09:15:50 -548.939076 29.799031 BFGS: 7 09:15:50 -552.621225 24.504400 BFGS: 8 09:15:50 -553.931921 26.081192 BFGS: 9 09:15:50 -554.916573 15.051921 BFGS: 10 09:15:51 -557.664161 10.924238 BFGS: 11 09:15:51 -560.289302 16.943224 BFGS: 12 09:15:51 -560.007809 17.390741 BFGS: 13 09:15:51 -557.208553 22.144778 BFGS: 14 09:15:52 -559.195067 12.341579 BFGS: 15 09:15:52 -557.600082 14.459704 BFGS: 16 09:15:52 -561.248481 15.638179 BFGS: 17 09:15:52 -564.273445 12.131314 BFGS: 18 09:15:53 -561.056131 25.734177 BFGS: 19 09:15:53 -567.298253 5.112638 BFGS: 20 09:15:54 -568.253813 13.884185 BFGS: 21 09:15:54 -571.719810 5.295983 BFGS: 22 09:15:55 -575.526142 5.388399 BFGS: 23 09:15:55 -578.672924 9.378170 BFGS: 24 09:15:55 -581.907930 11.704025 BFGS: 25 09:15:56 -585.765777 13.144134 BFGS: 26 09:15:56 -590.079228 13.007359 BFGS: 27 09:15:56 -594.994439 13.368084 BFGS: 28 09:15:57 -600.200020 14.014179 BFGS: 29 09:15:58 -605.643776 15.241089 BFGS: 30 09:15:58 -609.671543 15.939276 BFGS: 31 09:15:59 -614.680906 16.576569 BFGS: 32 09:15:59 -619.219672 17.044649 BFGS: 33 09:16:00 -625.866749 18.014352 BFGS: 34 09:16:00 -632.924872 18.229322 BFGS: 35 09:16:01 -639.817637 23.660114 BFGS: 36 09:16:01 -646.864574 28.627089 BFGS: 37 09:16:01 -653.905260 29.787001 BFGS: 38 09:16:01 -660.752729 27.358141 BFGS: 39 09:16:02 -668.130522 24.285181 BFGS: 40 09:16:02 -677.121521 21.715711 BFGS: 41 09:16:02 -687.877647 17.981697 BFGS: 42 09:16:02 -698.131531 16.901525 BFGS: 43 09:16:03 -712.332608 17.333731 BFGS: 44 09:16:03 -735.346523 18.209222 BFGS: 45 09:16:04 -752.236804 19.504216 BFGS: 46 09:16:04 -779.210830 15.522484 BFGS: 47 09:16:04 -810.709915 16.517318 BFGS: 48 09:16:05 -829.420205 15.204805 BFGS: 49 09:16:05 -845.655678 22.099646 BFGS: 50 09:16:06 -861.143872 21.301670 BFGS: 51 09:16:06 -875.274330 19.886533 BFGS: 52 09:16:06 -886.404855 13.103068 BFGS: 53 09:16:07 -895.426858 13.071329 BFGS: 54 09:16:07 -903.567114 13.276450 BFGS: 55 09:16:08 -911.222676 12.822841 BFGS: 56 09:16:08 -920.178478 14.342368 BFGS: 57 09:16:08 -929.427645 16.553996 BFGS: 58 09:16:09 -937.653595 21.772446 BFGS: 59 09:16:09 -950.530717 21.696903 BFGS: 60 09:16:09 -962.774267 24.569380 BFGS: 61 09:16:09 -986.390925 28.987003 BFGS: 62 09:16:09 -1006.462558 31.162134 BFGS: 63 09:16:10 -1021.181747 30.211052 BFGS: 64 09:16:10 -1037.375570 27.525008 BFGS: 65 09:16:11 -1051.657473 29.248942 BFGS: 66 09:16:11 -1064.547177 29.936496 BFGS: 67 09:16:11 -1081.050821 39.469769 BFGS: 68 09:16:11 -1096.465555 36.469155 BFGS: 69 09:16:12 -1111.153846 37.993200 BFGS: 70 09:16:12 -1121.208458 44.766780 BFGS: 71 09:16:13 -1136.931699 28.531404 BFGS: 72 09:16:13 -1155.608256 28.806249 BFGS: 73 09:16:14 -1173.052535 34.620253 BFGS: 74 09:16:15 -1181.773485 56.381434 BFGS: 75 09:16:15 -1192.654488 32.110012 BFGS: 76 09:16:15 -1198.512984 24.860836 BFGS: 77 09:16:16 -1204.143031 23.953171 BFGS: 78 09:16:16 -1214.701814 20.867992 BFGS: 79 09:16:16 -1222.676999 22.609438 BFGS: 80 09:16:17 -1230.065910 41.406448 BFGS: 81 09:16:17 -1232.600956 32.506258 BFGS: 82 09:16:17 -1239.641271 26.298660 BFGS: 83 09:16:17 -1243.671141 20.132674 BFGS: 84 09:16:18 -1248.037129 10.923630 BFGS: 85 09:16:18 -1252.289338 13.150594 BFGS: 86 09:16:19 -1256.833495 15.595654 BFGS: 87 09:16:19 -1263.944570 23.923899 BFGS: 88 09:16:20 -1273.936406 26.384138 BFGS: 89 09:16:20 -1282.671198 35.053125 BFGS: 90 09:16:20 -1298.031088 29.584773 BFGS: 91 09:16:21 -1308.257354 28.983669 BFGS: 92 09:16:21 -1318.992134 34.181347 BFGS: 93 09:16:21 -1328.273453 34.563962 BFGS: 94 09:16:21 -1335.894044 28.251287 BFGS: 95 09:16:22 -1344.216025 33.418263 BFGS: 96 09:16:22 -1350.502527 30.913159 BFGS: 97 09:16:22 -1355.857021 25.828091 BFGS: 98 09:16:23 -1360.760633 23.354861 BFGS: 99 09:16:23 -1366.875260 26.721550 BFGS: 100 09:16:23 -1373.311863 24.919954 BFGS: 101 09:16:23 -1378.645717 26.841477 BFGS: 102 09:16:23 -1383.459347 33.791489 BFGS: 103 09:16:24 -1387.858931 39.295262 BFGS: 104 09:16:24 -1392.357960 46.241740 BFGS: 105 09:16:24 -1398.876471 54.350012 BFGS: 106 09:16:25 -1405.427809 63.629261 BFGS: 107 09:16:25 -1412.456957 77.747622 BFGS: 108 09:16:25 -1418.749305 88.330033 BFGS: 109 09:16:25 -1424.918154 87.644305 BFGS: 110 09:16:25 -1433.216030 86.027667 BFGS: 111 09:16:25 -1441.953931 55.037442 BFGS: 112 09:16:25 -1444.548073 68.437593 BFGS: 113 09:16:25 -1459.133745 46.462071 BFGS: 114 09:16:25 -1466.587230 37.329794 BFGS: 115 09:16:25 -1471.383630 33.884343 BFGS: 116 09:16:26 -1476.265599 31.992231 BFGS: 117 09:16:26 -1480.656483 32.450340 BFGS: 118 09:16:26 -1484.874290 33.467155 BFGS: 119 09:16:26 -1488.723831 34.720711 BFGS: 120 09:16:26 -1492.179222 36.656958 BFGS: 121 09:16:26 -1495.497738 38.893276 BFGS: 122 09:16:26 -1499.228725 41.133720 BFGS: 123 09:16:26 -1503.746436 43.030872 BFGS: 124 09:16:27 -1508.017425 45.970815 BFGS: 125 09:16:27 -1511.595802 47.191342 BFGS: 126 09:16:27 -1515.197792 47.364164 BFGS: 127 09:16:27 -1518.685616 47.290327 BFGS: 128 09:16:27 -1522.228418 46.974023 BFGS: 129 09:16:27 -1525.705977 46.659384 BFGS: 130 09:16:27 -1529.748789 45.852677 BFGS: 131 09:16:27 -1532.895342 45.383515 BFGS: 132 09:16:28 -1536.863873 43.757588 BFGS: 133 09:16:28 -1540.809854 41.186684 BFGS: 134 09:16:28 -1545.166971 37.929474 BFGS: 135 09:16:28 -1549.605113 34.466454 BFGS: 136 09:16:28 -1553.983401 31.248709 BFGS: 137 09:16:28 -1557.748475 28.586552 BFGS: 138 09:16:28 -1561.094030 26.185848 BFGS: 139 09:16:29 -1563.943756 24.611999 BFGS: 140 09:16:29 -1566.570699 24.621185 BFGS: 141 09:16:29 -1568.923628 24.552401 BFGS: 142 09:16:29 -1571.196527 24.314741 BFGS: 143 09:16:29 -1573.397630 23.893550 BFGS: 144 09:16:29 -1575.637893 23.250871 BFGS: 145 09:16:30 -1577.931158 22.776415 BFGS: 146 09:16:30 -1580.384992 22.318266 BFGS: 147 09:16:30 -1583.010903 22.309147 BFGS: 148 09:16:30 -1585.912687 21.173174 BFGS: 149 09:16:30 -1589.207816 20.670847 BFGS: 150 09:16:31 -1592.823964 19.004443 BFGS: 151 09:16:31 -1597.277717 17.152561 BFGS: 152 09:16:31 -1601.731823 15.775590 BFGS: 153 09:16:31 -1606.193850 15.389397 BFGS: 154 09:16:32 -1609.871101 16.439797 BFGS: 155 09:16:32 -1613.135731 17.273683 BFGS: 156 09:16:32 -1615.642738 18.311049 BFGS: 157 09:16:33 -1617.908823 17.873898 BFGS: 158 09:16:33 -1619.606557 17.274416 BFGS: 159 09:16:33 -1621.333347 18.564319 BFGS: 160 09:16:33 -1623.023986 19.047464 BFGS: 161 09:16:33 -1624.768747 19.167330 BFGS: 162 09:16:34 -1626.613710 21.609513 BFGS: 163 09:16:34 -1628.521275 24.048057 BFGS: 164 09:16:34 -1630.453111 26.069588 BFGS: 165 09:16:34 -1632.314684 26.926626 BFGS: 166 09:16:34 -1634.022304 29.342685 BFGS: 167 09:16:35 -1635.794965 32.543666 BFGS: 168 09:16:35 -1638.414758 33.953140 BFGS: 169 09:16:35 -1641.556506 33.476328 BFGS: 170 09:16:35 -1644.651244 32.470370 BFGS: 171 09:16:35 -1647.918187 30.244082 BFGS: 172 09:16:36 -1651.012063 28.148548 BFGS: 173 09:16:36 -1653.923450 25.587818 BFGS: 174 09:16:36 -1656.994730 22.839311 BFGS: 175 09:16:36 -1659.595118 21.515010 BFGS: 176 09:16:36 -1662.410105 19.648087 BFGS: 177 09:16:37 -1664.816897 18.256426 BFGS: 178 09:16:37 -1667.392186 16.257612 BFGS: 179 09:16:37 -1669.704544 14.596503 BFGS: 180 09:16:37 -1672.084389 12.412197 BFGS: 181 09:16:37 -1674.254971 11.085000 BFGS: 182 09:16:37 -1676.418896 9.616868 BFGS: 183 09:16:37 -1678.250440 9.032982 BFGS: 184 09:16:37 -1679.722958 11.640961 BFGS: 185 09:16:38 -1680.391058 9.106868 BFGS: 186 09:16:38 -1681.227997 6.151046 BFGS: 187 09:16:38 -1681.912298 7.662311 BFGS: 188 09:16:38 -1682.471322 9.736234 BFGS: 189 09:16:38 -1683.020058 9.016191 BFGS: 190 09:16:38 -1683.425919 7.913249 BFGS: 191 09:16:38 -1683.737366 6.901618 BFGS: 192 09:16:38 -1684.124385 5.158060 BFGS: 193 09:16:39 -1684.425304 5.318484 BFGS: 194 09:16:39 -1684.714700 5.508189 BFGS: 195 09:16:39 -1684.989812 5.887110 BFGS: 196 09:16:39 -1685.275338 6.611440 BFGS: 197 09:16:39 -1685.577258 7.452325 BFGS: 198 09:16:39 -1685.876505 8.366138 BFGS: 199 09:16:40 -1686.180808 9.542973 BFGS: 200 09:16:40 -1686.483692 10.758194 BFGS: 201 09:16:40 -1686.782514 11.994437 BFGS: 202 09:16:40 -1687.073620 13.243152 BFGS: 203 09:16:40 -1687.357274 14.680561 BFGS: 204 09:16:40 -1687.632077 16.646663 BFGS: 205 09:16:40 -1687.901341 18.514232 BFGS: 206 09:16:40 -1688.162369 20.545730 BFGS: 207 09:16:40 -1688.425379 22.185598 BFGS: 208 09:16:40 -1688.700142 23.818851 BFGS: 209 09:16:40 -1688.986024 25.568404 BFGS: 210 09:16:40 -1689.151461 26.749099 BFGS: 211 09:16:40 -1689.383881 26.945021 BFGS: 212 09:16:41 -1689.562175 27.513019 BFGS: 213 09:16:41 -1689.775329 27.452741 BFGS: 214 09:16:41 -1689.994185 27.569238 BFGS: 215 09:16:41 -1690.200911 27.603093 BFGS: 216 09:16:41 -1690.412978 27.725789 BFGS: 217 09:16:41 -1690.610379 27.779194 BFGS: 218 09:16:41 -1690.817639 27.874306 BFGS: 219 09:16:41 -1691.018487 27.845937 BFGS: 220 09:16:41 -1691.230030 27.862325 BFGS: 221 09:16:42 -1691.434131 27.773834 BFGS: 222 09:16:42 -1691.652362 27.731834 BFGS: 223 09:16:42 -1691.860906 27.572819 BFGS: 224 09:16:42 -1692.083921 27.489252 BFGS: 225 09:16:42 -1692.295698 27.270524 BFGS: 226 09:16:42 -1692.521360 27.148939 BFGS: 227 09:16:42 -1692.737371 26.902458 BFGS: 228 09:16:42 -1692.964631 26.732316 BFGS: 229 09:16:42 -1693.184296 26.464203 BFGS: 230 09:16:42 -1693.412229 26.259594 BFGS: 231 09:16:43 -1693.633163 25.970090 BFGS: 232 09:16:43 -1693.860506 25.743749 BFGS: 233 09:16:43 -1694.081870 25.440377 BFGS: 234 09:16:43 -1694.306468 25.198255 BFGS: 235 09:16:43 -1694.526720 24.891541 BFGS: 236 09:16:43 -1694.750109 24.638103 BFGS: 237 09:16:43 -1694.968626 24.323522 BFGS: 238 09:16:43 -1695.189734 24.067532 BFGS: 239 09:16:43 -1695.405762 23.747901 BFGS: 240 09:16:43 -1695.624326 23.494656 BFGS: 241 09:16:43 -1695.837808 23.173891 BFGS: 242 09:16:44 -1696.052240 22.913710 BFGS: 243 09:16:44 -1696.264092 22.610801 BFGS: 244 09:16:44 -1696.477547 22.356028 BFGS: 245 09:16:44 -1696.687989 22.056649 BFGS: 246 09:16:44 -1696.900164 21.807145 BFGS: 247 09:16:44 -1697.109810 21.515742 BFGS: 248 09:16:44 -1697.321162 21.268542 BFGS: 249 09:16:44 -1697.530896 20.988584 BFGS: 250 09:16:44 -1697.742056 20.737258 BFGS: 251 09:16:44 -1697.952599 20.464970 BFGS: 252 09:16:44 -1698.165286 20.207684 BFGS: 253 09:16:45 -1698.380142 19.944421 BFGS: 254 09:16:45 -1698.595126 19.670119 BFGS: 255 09:16:45 -1698.811177 19.398327 BFGS: 256 09:16:45 -1699.028312 19.119544 BFGS: 257 09:16:45 -1699.245759 18.836857 BFGS: 258 09:16:45 -1699.464180 18.548786 BFGS: 259 09:16:45 -1699.684969 18.261310 BFGS: 260 09:16:45 -1699.905366 17.957148 BFGS: 261 09:16:45 -1700.128617 17.665941 BFGS: 262 09:16:45 -1700.352409 17.341902 BFGS: 263 09:16:45 -1700.578095 17.035579 BFGS: 264 09:16:45 -1700.804471 16.690044 BFGS: 265 09:16:45 -1701.031982 16.367624 BFGS: 266 09:16:46 -1701.259929 16.002932 BFGS: 267 09:16:46 -1701.489200 15.675382 BFGS: 268 09:16:46 -1701.716956 15.282965 BFGS: 269 09:16:46 -1701.947222 14.974953 BFGS: 270 09:16:46 -1702.172214 14.526294 BFGS: 271 09:16:46 -1702.402235 14.287608 BFGS: 272 09:16:46 -1702.622818 13.786893 BFGS: 273 09:16:46 -1702.851245 13.617409 BFGS: 274 09:16:46 -1703.068803 13.128823 BFGS: 275 09:16:46 -1703.292612 12.941314 BFGS: 276 09:16:46 -1703.508946 12.548276 BFGS: 277 09:16:46 -1703.727399 12.367780 BFGS: 278 09:16:47 -1703.940733 12.439285 BFGS: 279 09:16:47 -1704.153658 12.529209 BFGS: 280 09:16:47 -1704.361943 12.624889 BFGS: 281 09:16:47 -1704.568414 12.730602 BFGS: 282 09:16:47 -1704.771018 12.837979 BFGS: 283 09:16:47 -1704.971229 12.939383 BFGS: 284 09:16:47 -1705.166616 13.053617 BFGS: 285 09:16:48 -1705.361062 13.173108 BFGS: 286 09:16:48 -1705.551828 13.284120 BFGS: 287 09:16:48 -1705.741142 13.399883 BFGS: 288 09:16:48 -1705.927428 13.502187 BFGS: 289 09:16:48 -1706.112194 13.612618 BFGS: 290 09:16:48 -1706.295730 13.713549 BFGS: 291 09:16:48 -1706.477211 13.817795 BFGS: 292 09:16:48 -1706.659041 13.908428 BFGS: 293 09:16:48 -1706.838965 14.005434 BFGS: 294 09:16:48 -1707.018571 14.091195 BFGS: 295 09:16:49 -1707.199265 14.177851 BFGS: 296 09:16:49 -1707.380125 14.244237 BFGS: 297 09:16:49 -1707.562131 14.377524 BFGS: 298 09:16:49 -1707.744811 14.614555 BFGS: 299 09:16:49 -1707.929804 14.772675 BFGS: 300 09:16:49 -1708.115387 14.974692 BFGS: 301 09:16:49 -1708.302667 15.119005 BFGS: 302 09:16:49 -1708.493450 15.282629 BFGS: 303 09:16:49 -1708.687886 15.421975 BFGS: 304 09:16:49 -1708.885874 15.547674 BFGS: 305 09:16:49 -1709.088909 15.675841 BFGS: 306 09:16:50 -1709.295179 15.760998 BFGS: 307 09:16:50 -1709.508516 15.875435 BFGS: 308 09:16:50 -1709.723586 15.923706 BFGS: 309 09:16:50 -1709.946310 16.000929 BFGS: 310 09:16:50 -1710.170298 16.044430 BFGS: 311 09:16:50 -1710.410258 16.110850 BFGS: 312 09:16:50 -1710.658858 16.165581 BFGS: 313 09:16:50 -1710.948848 16.221257 BFGS: 314 09:16:50 -1711.244611 16.319883 BFGS: 315 09:16:50 -1711.486731 16.418932 BFGS: 316 09:16:50 -1711.841576 16.402772 BFGS: 317 09:16:50 -1712.268318 16.590217 BFGS: 318 09:16:51 -1712.789002 16.538187 BFGS: 319 09:16:51 -1713.466833 16.866425 BFGS: 320 09:16:51 -1714.381121 16.373010 BFGS: 321 09:16:51 -1715.529801 18.841324 BFGS: 322 09:16:51 -1716.733011 21.599877 BFGS: 323 09:16:51 -1718.380232 24.722662 BFGS: 324 09:16:51 -1720.520296 26.309670 BFGS: 325 09:16:51 -1722.140917 28.098846 BFGS: 326 09:16:51 -1723.946483 29.656209 BFGS: 327 09:16:51 -1726.611268 22.441485 BFGS: 328 09:16:51 -1728.223322 15.369298 BFGS: 329 09:16:51 -1729.124051 14.576435 BFGS: 330 09:16:51 -1730.077733 13.966173 BFGS: 331 09:16:52 -1731.035231 13.962777 BFGS: 332 09:16:52 -1732.080569 15.396290 BFGS: 333 09:16:52 -1733.126305 18.014882 BFGS: 334 09:16:52 -1733.860117 19.038099 BFGS: 335 09:16:52 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-2408.778770 79.795581 BFGS: 1096 09:18:10 -2408.985319 80.767595 BFGS: 1097 09:18:10 -2409.191799 81.724879 BFGS: 1098 09:18:10 -2409.400325 82.668123 BFGS: 1099 09:18:10 -2409.606853 83.601607 BFGS: 1100 09:18:10 -2409.813919 84.526196 BFGS: 1101 09:18:10 -2410.022860 85.425968 BFGS: 1102 09:18:10 -2410.233848 86.322702 BFGS: 1103 09:18:10 -2410.447734 87.195652 BFGS: 1104 09:18:11 -2410.664019 88.061842 BFGS: 1105 09:18:11 -2410.882543 88.899410 BFGS: 1106 09:18:11 -2411.103509 89.735508 BFGS: 1107 09:18:11 -2411.327038 90.539701 BFGS: 1108 09:18:11 -2411.554011 91.340773 BFGS: 1109 09:18:11 -2411.786228 92.106124 BFGS: 1110 09:18:11 -2412.021649 92.870132 BFGS: 1111 09:18:11 -2412.261501 93.610156 BFGS: 1112 09:18:11 -2412.506592 94.343011 BFGS: 1113 09:18:11 -2412.756025 95.039590 BFGS: 1114 09:18:12 -2413.009696 95.730421 BFGS: 1115 09:18:12 -2413.267845 96.394601 BFGS: 1116 09:18:12 -2413.531084 97.043322 BFGS: 1117 09:18:12 -2413.799991 97.672029 BFGS: 1118 09:18:12 -2414.074758 98.281040 BFGS: 1119 09:18:12 -2414.354451 98.876188 BFGS: 1120 09:18:12 -2414.639607 99.445923 BFGS: 1121 09:18:12 -2414.931001 100.003526 BFGS: 1122 09:18:13 -2415.229152 100.536782 BFGS: 1123 09:18:13 -2415.534654 101.060044 BFGS: 1124 09:18:13 -2415.846481 101.546858 BFGS: 1125 09:18:13 -2416.165381 102.031111 BFGS: 1126 09:18:13 -2416.491129 102.470943 BFGS: 1127 09:18:13 -2416.823343 102.912339 BFGS: 1128 09:18:13 -2417.161500 103.307114 BFGS: 1129 09:18:13 -2417.506709 103.711479 BFGS: 1130 09:18:13 -2417.858547 104.059312 BFGS: 1131 09:18:14 -2418.217522 104.423532 BFGS: 1132 09:18:14 -2418.583459 104.730892 BFGS: 1133 09:18:14 -2418.956841 105.050998 BFGS: 1134 09:18:14 -2419.335984 105.300897 BFGS: 1135 09:18:14 -2419.723162 105.589210 BFGS: 1136 09:18:14 -2420.116131 105.777826 BFGS: 1137 09:18:14 -2420.517573 106.041415 BFGS: 1138 09:18:14 -2420.923568 106.154844 BFGS: 1139 09:18:14 -2421.339988 106.411285 BFGS: 1140 09:18:15 -2421.758385 106.411921 BFGS: 1141 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-2997.361762 44.655882 BFGS: 1970 09:20:50 -2998.128750 46.922327 BFGS: 1971 09:20:50 -2998.956873 47.643897 BFGS: 1972 09:20:50 -2999.631793 48.008371 BFGS: 1973 09:20:51 -3000.289626 46.620352 BFGS: 1974 09:20:51 -3000.795701 45.774724 BFGS: 1975 09:20:51 -3001.202229 43.684067 BFGS: 1976 09:20:51 -3001.550732 42.615432 BFGS: 1977 09:20:51 -3001.913972 41.429176 BFGS: 1978 09:20:52 -3002.346676 41.062922 BFGS: 1979 09:20:52 -3002.884083 41.542053 BFGS: 1980 09:20:52 -3003.537273 42.503112 BFGS: 1981 09:20:52 -3004.266580 43.828497 BFGS: 1982 09:20:53 -3004.971172 43.732001 BFGS: 1983 09:20:53 -3005.418252 42.739950 BFGS: 1984 09:20:53 -3005.620969 41.310099 BFGS: 1985 09:20:53 -3005.822009 43.318550 BFGS: 1986 09:20:54 -3006.046160 43.783476 BFGS: 1987 09:20:54 -3006.259770 42.785066 BFGS: 1988 09:20:54 -3006.415380 41.629165 BFGS: 1989 09:20:54 -3006.556066 40.858605 BFGS: 1990 09:20:55 -3006.723045 40.559945 BFGS: 1991 09:20:55 -3007.029825 40.423409 BFGS: 1992 09:20:55 -3007.603471 41.045516 BFGS: 1993 09:20:55 -3008.408778 42.231695 BFGS: 1994 09:20:56 -3009.285676 43.272499 BFGS: 1995 09:20:56 -3010.208555 44.264094 BFGS: 1996 09:20:56 -3011.171701 45.239486 BFGS: 1997 09:20:56 -3012.166513 46.334765 BFGS: 1998 09:20:56 -3013.208810 47.144088 BFGS: 1999 09:20:57 -3014.296857 47.665696 BFGS: 2000 09:20:57 -3015.442377 47.960500 BFGS: 2001 09:20:57 -3016.636495 48.095009 BFGS: 2002 09:20:57 -3017.886126 48.179734 BFGS: 2003 09:20:57 -3019.193155 49.616886 BFGS: 2004 09:20:58 -3020.580918 51.916398 BFGS: 2005 09:20:58 -3022.083250 52.365618 BFGS: 2006 09:20:58 -3023.806216 49.433745 BFGS: 2007 09:20:58 -3025.351172 48.078522 BFGS: 2008 09:20:58 -3027.528727 49.354554 BFGS: 2009 09:20:59 -3029.284669 44.630444 BFGS: 2010 09:20:59 -3032.982569 40.534273 BFGS: 2011 09:20:59 -3039.322466 41.535533 BFGS: 2012 09:20:59 -3044.409889 44.862702 BFGS: 2013 09:21:00 -3048.941073 47.683864 BFGS: 2014 09:21:00 -3052.101476 49.136184 BFGS: 2015 09:21:00 -3056.679448 50.857962 BFGS: 2016 09:21:01 -3059.104391 49.399747 BFGS: 2017 09:21:01 -3061.356535 34.992888 BFGS: 2018 09:21:01 -3062.337410 38.845224 BFGS: 2019 09:21:01 -3062.951334 34.642618 BFGS: 2020 09:21:01 -3063.448481 31.719705 BFGS: 2021 09:21:02 -3063.808689 32.456712 BFGS: 2022 09:21:02 -3064.327354 32.751469 BFGS: 2023 09:21:02 -3064.548999 34.975074 BFGS: 2024 09:21:02 -3064.978443 35.656983 BFGS: 2025 09:21:03 -3065.266201 33.215102 BFGS: 2026 09:21:03 -3065.523566 33.260606 BFGS: 2027 09:21:03 -3065.767308 30.998715 BFGS: 2028 09:21:03 -3065.922132 31.953160 BFGS: 2029 09:21:04 -3066.050026 33.381247 BFGS: 2030 09:21:04 -3066.188992 34.307142 BFGS: 2031 09:21:04 -3066.317656 35.098738 BFGS: 2032 09:21:04 -3066.427827 33.470485 BFGS: 2033 09:21:04 -3066.523873 31.830030 BFGS: 2034 09:21:05 -3066.611367 28.226581 BFGS: 2035 09:21:05 -3066.687141 25.498934 BFGS: 2036 09:21:05 -3066.741191 23.093028 BFGS: 2037 09:21:05 -3066.787426 21.828430 BFGS: 2038 09:21:06 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27.373021 BFGS: 2246 09:21:34 -3267.325874 26.540100 BFGS: 2247 09:21:34 -3268.792266 26.220910 BFGS: 2248 09:21:34 -3270.153967 25.647011 BFGS: 2249 09:21:35 -3271.418739 25.354310 BFGS: 2250 09:21:35 -3272.637845 25.755324 BFGS: 2251 09:21:35 -3273.775024 24.732191 BFGS: 2252 09:21:35 -3274.944673 28.774659 BFGS: 2253 09:21:35 -3276.176090 26.796076 BFGS: 2254 09:21:35 -3277.171876 34.214572 BFGS: 2255 09:21:35 -3278.396400 30.783085 BFGS: 2256 09:21:35 -3279.161304 29.078030 BFGS: 2257 09:21:36 -3279.765995 28.349539 BFGS: 2258 09:21:36 -3280.411701 24.828711 BFGS: 2259 09:21:36 -3281.033128 24.643389 BFGS: 2260 09:21:36 -3281.798044 22.956464 BFGS: 2261 09:21:36 -3282.521950 24.774488 BFGS: 2262 09:21:36 -3283.295224 23.684490 BFGS: 2263 09:21:36 -3283.916885 27.509622 BFGS: 2264 09:21:37 -3284.435914 25.846412 BFGS: 2265 09:21:37 -3284.975646 29.327643 BFGS: 2266 09:21:37 -3285.484387 29.357499 BFGS: 2267 09:21:37 -3285.898899 29.618896 BFGS: 2268 09:21:37 -3286.227080 28.277272 BFGS: 2269 09:21:37 -3286.426867 27.245184 BFGS: 2270 09:21:37 -3286.549582 28.236350 BFGS: 2271 09:21:38 -3286.618579 26.949294 BFGS: 2272 09:21:38 -3286.657374 29.408344 BFGS: 2273 09:21:38 -3286.676574 29.749362 BFGS: 2274 09:21:38 -3286.686947 30.409995 BFGS: 2275 09:21:38 -3286.689974 30.505836 BFGS: 2276 09:21:38 -3286.694650 30.749350 BFGS: 2277 09:21:38 -3286.696987 30.827634 BFGS: 2278 09:21:39 -3286.703915 30.954935 BFGS: 2279 09:21:39 -3286.714503 31.096470 BFGS: 2280 09:21:39 -3286.739464 31.212883 BFGS: 2281 09:21:39 -3286.792023 31.379999 BFGS: 2282 09:21:39 -3286.914160 31.380060 BFGS: 2283 09:21:39 -3287.192040 31.180669 BFGS: 2284 09:21:39 -3287.829790 30.099889 BFGS: 2285 09:21:40 -3289.199171 27.455213 BFGS: 2286 09:21:40 -3291.716525 21.778821 BFGS: 2287 09:21:40 -3294.900410 12.885474 BFGS: 2288 09:21:40 -3296.781908 7.209549 BFGS: 2289 09:21:40 -3297.263422 2.993615 BFGS: 2290 09:21:40 -3297.342545 1.700425 BFGS: 2291 09:21:40 -3297.348895 1.748350 BFGS: 2292 09:21:40 -3297.350341 1.766747 BFGS: 2293 09:21:41 -3297.350747 1.769564 BFGS: 2294 09:21:41 -3297.351001 1.764104 BFGS: 2295 09:21:41 -3297.351146 1.756777 BFGS: 2296 09:21:41 -3297.351249 1.746729 BFGS: 2297 09:21:41 -3297.351296 1.743388 BFGS: 2298 09:21:41 -3297.351344 1.738165 BFGS: 2299 09:21:41 -3297.351353 1.739199 BFGS: 2300 09:21:42 -3297.351374 1.742863 BFGS: 2301 09:21:42 -3297.351391 1.744911 BFGS: 2302 09:21:42 -3297.351460 1.750149 BFGS: 2303 09:21:42 -3297.351598 1.756321 BFGS: 2304 09:21:42 -3297.351979 1.765787 BFGS: 2305 09:21:42 -3297.352897 1.778470 BFGS: 2306 09:21:42 -3297.355228 1.793938 BFGS: 2307 09:21:43 -3297.360924 1.812548 BFGS: 2308 09:21:43 -3297.374754 1.817131 BFGS: 2309 09:21:43 -3297.406534 1.850004 BFGS: 2310 09:21:43 -3297.459678 2.613434 BFGS: 2311 09:21:43 -3297.519411 3.142093 BFGS: 2312 09:21:43 -3297.585235 3.490586 BFGS: 2313 09:21:43 -3297.655281 3.699487 BFGS: 2314 09:21:44 -3297.727968 3.796083 BFGS: 2315 09:21:44 -3297.801135 3.800151 BFGS: 2316 09:21:44 -3297.873815 3.724294 BFGS: 2317 09:21:44 -3297.944623 3.580272 BFGS: 2318 09:21:44 -3298.012316 3.378965 BFGS: 2319 09:21:44 -3298.075823 3.128102 BFGS: 2320 09:21:44 -3298.134060 2.835634 BFGS: 2321 09:21:45 -3298.186176 2.506370 BFGS: 2322 09:21:45 -3298.231401 2.143661 BFGS: 2323 09:21:45 -3298.269086 1.749922 BFGS: 2324 09:21:45 -3298.298511 1.328893 BFGS: 2325 09:21:45 -3298.319108 0.880094 BFGS: 2326 09:21:45 -3298.330261 0.391205 BFGS: 2327 09:21:45 -3298.332072 0.079973 BFGS: 2328 09:21:45 -3298.332110 0.055650 BFGS: 2329 09:21:46 -3298.332148 0.006153 BFGS: 2330 09:21:46 -3298.332148 0.002114 BFGS: 2331 09:21:46 -3298.332148 0.001016 BFGS: 2332 09:21:46 -3298.332148 0.000322 BFGS: 2333 09:21:46 -3298.332148 0.000109 BFGS: 2334 09:21:46 -3298.332148 0.000035 BFGS: 2335 09:21:46 -3298.332148 0.000016 BFGS: 2336 09:21:47 -3298.332148 0.000010 BFGS: 2337 09:21:47 -3298.332148 0.000004 BFGS: 2338 09:21:47 -3298.332148 0.000003 BFGS: 2339 09:21:47 -3298.332148 0.000001 BFGS: 2340 09:21:47 -3298.332148 0.000001 BFGS: 2341 09:21:47 -3298.332148 0.000000 BFGS: 2342 09:21:47 -3298.332148 0.000000 BFGS: 2343 09:21:48 -3298.332148 0.000000 BFGS: 2344 09:21:48 -3298.332148 0.000000 BFGS: 2345 09:21:48 -3298.332148 0.000000 BFGS: 2346 09:21:48 -3298.332148 0.000000 BFGS: 2347 09:21:48 -3298.332148 0.000000 BFGS: 2348 09:21:48 -3298.332148 0.000000 BFGS: 2349 09:21:48 -3298.332148 0.000000 Minimization converged after 2349 steps. Maximum force component: 2.575324340651879e-08 eV/Angstrom Maximum stress component: 1.8625852652062593e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.18632614 0.25 0.25300726] [0.31367386 0.75 0.75300726] [0.81367386 0.75 0.74699274] [0.68632614 0.25 0.24699274] [0.24691439 0.25 0.99675044] [0.25308561 0.75 0.49675044] [0.75308561 0.75 0.00324956] [0.74691439 0.25 0.50324956] [0.78764726 0.02073489 0.55624816] [0.71235274 0.97926511 0.05624816] [0.21235274 0.52073489 0.44375184] [0.28764726 0.47926511 0.94375184] [0.21235274 0.97926511 0.44375184] [0.28764726 0.02073489 0.94375184] [0.78764726 0.47926511 0.55624816] [0.71235274 0.52073489 0.05624816] [0.73616709 0.97804106 0.74630731] [0.76383291 0.02195894 0.24630731] [0.26383291 0.47804106 0.25369269] [0.23616709 0.52195894 0.75369269] [0.26383291 0.02195894 0.25369269] [0.23616709 0.97804106 0.75369269] [0.73616709 0.52195894 0.74630731] [0.76383291 0.47804106 0.24630731] [0.23246148 0.25 0.44520533] [0.26753852 0.75 0.94520533] [0.76753852 0.75 0.55479467] [0.73246148 0.25 0.05479467] [0.24995458 0.25 0.38685241] [0.25004542 0.75 0.88685241] [0.75004542 0.75 0.61314759] [0.74995458 0.25 0.11314759] [0.80248662 0.84592666 0.39701404] [0.69751338 0.15407334 0.89701404] [0.19751338 0.34592666 0.60298596] [0.30248662 0.65407334 0.10298596] [0.19751338 0.15407334 0.60298596] [0.30248662 0.84592666 0.10298596] [0.80248662 0.65407334 0.39701404] [0.69751338 0.34592666 0.89701404] [0.76469763 0.84610188 0.44010611] [0.73530237 0.15389812 0.94010611] [0.23530237 0.34610188 0.55989389] [0.26469763 0.65389812 0.05989389] [0.23530237 0.15389812 0.55989389] [0.26469763 0.84610188 0.05989389] [0.76469763 0.65389812 0.44010611] [0.73530237 0.34610188 0.94010611] [0.75587742 0.91356535 0.55439027] [0.74412258 0.08643465 0.05439027] [0.24412258 0.41356535 0.44560973] [0.25587742 0.58643465 0.94560973] [0.24412258 0.08643465 0.44560973] [0.25587742 0.91356535 0.94560973] [0.75587742 0.58643465 0.55439027] [0.74412258 0.41356535 0.05439027] [0.78287018 0.84243253 0.37531809] [0.71712982 0.15756747 0.87531809] [0.21712982 0.34243253 0.62468191] [0.28287018 0.65756747 0.12468191] [0.21712982 0.15756747 0.62468191] [0.28287018 0.84243253 0.12468191] [0.78287018 0.65756747 0.37531809] [0.71712982 0.34243253 0.87531809] [0.76526459 0.65452095 0.80475699] [0.73473541 0.34547905 0.30475699] [0.23473541 0.15452095 0.19524301] [0.26526459 0.84547905 0.69524301] [0.23473541 0.34547905 0.19524301] [0.26526459 0.65452095 0.69524301] [0.76526459 0.84547905 0.80475699] [0.73473541 0.15452095 0.30475699] [0.78177116 0.84517971 0.73997005] [0.71822884 0.15482029 0.23997005] [0.21822884 0.34517971 0.26002995] [0.28177116 0.65482029 0.76002995] [0.21822884 0.15482029 0.26002995] [0.28177116 0.84517971 0.76002995] [0.78177116 0.65482029 0.73997005] [0.71822884 0.34517971 0.23997005] [0.7648721 0.84578577 0.67090457] [0.7351279 0.15421423 0.17090457] [0.2351279 0.34578577 0.32909543] [0.2648721 0.65421423 0.82909543] [0.2351279 0.15421423 0.32909543] [0.2648721 0.84578577 0.82909543] [0.7648721 0.65421423 0.67090457] [0.7351279 0.34578577 0.17090457] [0.78248438 0.84316877 0.87276006] [0.71751562 0.15683123 0.37276006] [0.21751562 0.34316877 0.12723994] [0.28248438 0.65683123 0.62723994] [0.21751562 0.15683123 0.12723994] [0.28248438 0.84316877 0.62723994] [0.78248438 0.65683123 0.87276006] [0.71751562 0.34316877 0.37276006] [0.2784263 0.25 0.60089262] [0.2215737 0.75 0.10089262] [0.7215737 0.75 0.39910738] [0.7784263 0.25 0.89910738] [0.1914599 0.25 0.88147999] [0.3085401 0.75 0.38147999] [0.8085401 0.75 0.11852001] [0.6914599 0.25 0.61852001]] cellpar = Cell([[30.871102279059567, -7.09137553486134e-35, 0.0], [1.1877754261219678e-35, 3.1361967325375857, 0.0], [0.0, 0.0, 4.56331289108244]]) forces = [[-1.83163919e-09 -4.94804599e-29 -4.64728856e-09] [ 1.83163919e-09 -3.95843679e-29 -4.64728856e-09] [ 1.83163919e-09 -4.20744333e-45 4.64728856e-09] [-1.83163919e-09 7.91687358e-29 4.64728856e-09] [ 1.09971525e-09 -1.58337472e-28 -1.65187550e-11] [-1.09971525e-09 2.52614687e-45 -1.65187550e-11] [-1.09971525e-09 1.58337472e-28 1.65187550e-11] [ 1.09971525e-09 1.13805058e-28 1.65187550e-11] [ 1.15228290e-09 5.34019188e-09 2.57582928e-09] [-1.15228290e-09 -5.34019188e-09 2.57582928e-09] [-1.15228290e-09 5.34019188e-09 -2.57582928e-09] [ 1.15228290e-09 -5.34019188e-09 -2.57582928e-09] [-1.15228290e-09 -5.34019188e-09 -2.57582928e-09] [ 1.15228290e-09 5.34019188e-09 -2.57582928e-09] [ 1.15228290e-09 -5.34019188e-09 2.57582928e-09] [-1.15228290e-09 5.34019188e-09 2.57582928e-09] [ 3.72496403e-09 -4.69193270e-09 -1.57559709e-09] [-3.72496403e-09 4.69193270e-09 -1.57559709e-09] [-3.72496403e-09 -4.69193270e-09 1.57559709e-09] [ 3.72496403e-09 4.69193270e-09 1.57559709e-09] [-3.72496403e-09 4.69193270e-09 1.57559709e-09] [ 3.72496403e-09 -4.69193270e-09 1.57559709e-09] [ 3.72496403e-09 4.69193270e-09 -1.57559709e-09] [-3.72496403e-09 -4.69193270e-09 -1.57559709e-09] [-2.16426938e-09 1.58337472e-28 5.04372182e-09] [ 2.16426938e-09 -4.97152540e-45 5.04372182e-09] [ 2.16426938e-09 -3.95843679e-28 -5.04372182e-09] [-2.16426938e-09 2.37506207e-28 -5.04372182e-09] [-3.67380219e-09 9.30232646e-28 3.82441196e-09] [ 3.67380219e-09 -3.16674943e-28 3.82441196e-09] [ 3.67380219e-09 -6.33349886e-28 -3.82441196e-09] [-3.67380219e-09 1.97921839e-29 -3.82441196e-09] [ 2.83575519e-10 2.57532434e-08 1.76893893e-09] [-2.83575519e-10 -2.57532434e-08 1.76893893e-09] [-2.83575519e-10 2.57532434e-08 -1.76893893e-09] [ 2.83575519e-10 -2.57532434e-08 -1.76893893e-09] [-2.83575519e-10 -2.57532434e-08 -1.76893893e-09] [ 2.83575519e-10 2.57532434e-08 -1.76893893e-09] [ 2.83575519e-10 -2.57532434e-08 1.76893893e-09] [-2.83575519e-10 2.57532434e-08 1.76893893e-09] [ 2.16452084e-09 4.16199820e-09 -5.91327824e-09] [-2.16452084e-09 -4.16199820e-09 -5.91327824e-09] [-2.16452084e-09 4.16199820e-09 5.91327824e-09] [ 2.16452084e-09 -4.16199820e-09 5.91327824e-09] [-2.16452084e-09 -4.16199820e-09 5.91327824e-09] [ 2.16452084e-09 4.16199820e-09 5.91327824e-09] [ 2.16452084e-09 -4.16199820e-09 -5.91327824e-09] [-2.16452084e-09 4.16199820e-09 -5.91327824e-09] [-3.38826195e-09 -2.30559516e-09 6.63290368e-09] [ 3.38826195e-09 2.30559516e-09 6.63290368e-09] [ 3.38826195e-09 -2.30559516e-09 -6.63290368e-09] [-3.38826195e-09 2.30559516e-09 -6.63290368e-09] [ 3.38826195e-09 2.30559516e-09 -6.63290368e-09] [-3.38826195e-09 -2.30559516e-09 -6.63290368e-09] [-3.38826195e-09 2.30559516e-09 6.63290368e-09] [ 3.38826195e-09 -2.30559516e-09 6.63290368e-09] [-3.07449579e-09 -1.29832660e-09 -1.70507452e-09] [ 3.07449579e-09 1.29832660e-09 -1.70507452e-09] [ 3.07449579e-09 -1.29832660e-09 1.70507452e-09] [-3.07449579e-09 1.29832660e-09 1.70507452e-09] [ 3.07449579e-09 1.29832660e-09 1.70507452e-09] [-3.07449579e-09 -1.29832660e-09 1.70507452e-09] [-3.07449579e-09 1.29832660e-09 -1.70507452e-09] [ 3.07449579e-09 -1.29832660e-09 -1.70507452e-09] [-2.14953869e-10 1.83834779e-08 1.21722290e-09] [ 2.14953869e-10 -1.83834779e-08 1.21722290e-09] [ 2.14953869e-10 1.83834779e-08 -1.21722290e-09] [-2.14953869e-10 -1.83834779e-08 -1.21722290e-09] [ 2.14953869e-10 -1.83834779e-08 -1.21722290e-09] [-2.14953869e-10 1.83834779e-08 -1.21722290e-09] [-2.14953869e-10 -1.83834779e-08 1.21722290e-09] [ 2.14953869e-10 1.83834779e-08 1.21722290e-09] [-2.20560881e-09 1.72539002e-08 -7.06044845e-10] [ 2.20560881e-09 -1.72539002e-08 -7.06044845e-10] [ 2.20560881e-09 1.72539002e-08 7.06044845e-10] [-2.20560881e-09 -1.72539002e-08 7.06044845e-10] [ 2.20560881e-09 -1.72539002e-08 7.06044845e-10] [-2.20560881e-09 1.72539002e-08 7.06044845e-10] [-2.20560881e-09 -1.72539002e-08 -7.06044845e-10] [ 2.20560881e-09 1.72539002e-08 -7.06044845e-10] [-2.09569627e-09 1.89333905e-08 -1.48241532e-09] [ 2.09569627e-09 -1.89333905e-08 -1.48241532e-09] [ 2.09569627e-09 1.89333905e-08 1.48241532e-09] [-2.09569627e-09 -1.89333905e-08 1.48241532e-09] [ 2.09569627e-09 -1.89333905e-08 1.48241532e-09] [-2.09569627e-09 1.89333905e-08 1.48241532e-09] [-2.09569627e-09 -1.89333905e-08 -1.48241532e-09] [ 2.09569627e-09 1.89333905e-08 -1.48241532e-09] [ 1.81712320e-09 9.99505952e-10 -2.90267566e-10] [-1.81712320e-09 -9.99505952e-10 -2.90267566e-10] [-1.81712320e-09 9.99505952e-10 2.90267566e-10] [ 1.81712320e-09 -9.99505952e-10 2.90267566e-10] [-1.81712320e-09 -9.99505952e-10 2.90267566e-10] [ 1.81712320e-09 9.99505952e-10 2.90267566e-10] [ 1.81712320e-09 -9.99505952e-10 -2.90267566e-10] [-1.81712320e-09 9.99505952e-10 -2.90267566e-10] [-1.63071673e-09 3.74590601e-45 -1.69986490e-10] [ 1.63071673e-09 -3.74590601e-45 -1.69986490e-10] [ 1.63071673e-09 -3.74590601e-45 1.69986490e-10] [-1.63071673e-09 3.74590601e-45 1.69986490e-10] [ 9.59835573e-10 2.37506207e-28 -2.98988766e-09] [-9.59835573e-10 -1.18753104e-28 -2.98988766e-09] [-9.59835573e-10 1.58337472e-28 2.98988766e-09] [ 9.59835573e-10 -2.20483041e-45 2.98988766e-09]] stress = [ 5.78638870e-11 -1.86258527e-10 1.51570104e-11 0.00000000e+00 0.00000000e+00 -1.04292954e-30] energy per atom = -31.714732193176033 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0