element(s): ['S'] AFLOW prototype label: A_aP28_2_14i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.9495', '0.38087087', '0.66776388', '78.9845', '85.203', '99.0303', '0.34877149', '0.67012133', '0.43139547', '0.27788038', '0.92336109', '0.44455277', '0.14946637', '0.80460175', '0.44226791', '0.090202254', '0.68177284', '0.627937', '0.06821847', '0.96032517', '0.7024663', '0.16301686', '0.023608159', '0.81866969', '0.11044906', '0.88461589', '0.0060881321', '0.11921806', '0.5432287', '0.054612382', '0.22200822', '0.50493062', '0.15723622', '0.3213629', '0.43182586', '0.044584447', '0.41512629', '0.71870169', '0.98363782', '0.40407461', '0.87923222', '0.79876763', '0.46279487', '0.7075716', '0.67615922', '0.36604841', '0.50358933', '0.61304861'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.34877149 0.67012133 0.43139547] [0.27788038 0.92336109 0.44455277] [0.14946637 0.80460175 0.44226791] [0.09020225 0.68177284 0.627937 ] [0.06821847 0.96032517 0.7024663 ] [0.16301686 0.02360816 0.81866969] [0.11044906 0.88461589 0.00608813] [0.11921806 0.5432287 0.05461238] [0.22200822 0.50493062 0.15723622] [0.3213629 0.43182586 0.04458445] [0.41512629 0.71870169 0.98363782] [0.40407461 0.87923222 0.79876763] [0.46279487 0.7075716 0.67615922] [0.36604841 0.50358933 0.61304861]] spacegroup = 2 cell = [[15.9495, 0, 0], [-0.95346527292642, 5.9994069759705, 0], [0.89065516610164, 2.2021281205189, 10.382221119101]] ========================================= Step Time Energy fmax BFGS: 0 16:37:13 -152.447180 3.7212 BFGS: 1 16:37:13 -153.464008 3.5541 BFGS: 2 16:37:13 -154.168988 2.7982 BFGS: 3 16:37:13 -154.815506 2.3016 BFGS: 4 16:37:13 -155.423522 2.0478 BFGS: 5 16:37:13 -156.055101 2.5076 BFGS: 6 16:37:13 -156.579927 3.0883 BFGS: 7 16:37:13 -158.026473 2.4746 BFGS: 8 16:37:13 -159.114249 2.9968 BFGS: 9 16:37:13 -160.177114 3.4671 BFGS: 10 16:37:13 -161.237207 3.9465 BFGS: 11 16:37:13 -162.288718 4.4340 BFGS: 12 16:37:13 -163.325619 4.9158 BFGS: 13 16:37:13 -164.348320 5.3894 BFGS: 14 16:37:14 -165.362450 5.8490 BFGS: 15 16:37:14 -166.374731 6.2855 BFGS: 16 16:37:14 -167.399500 6.6987 BFGS: 17 16:37:14 -168.464167 7.0886 BFGS: 18 16:37:14 -169.605923 7.4505 BFGS: 19 16:37:14 -170.884055 7.7824 BFGS: 20 16:37:14 -172.345224 8.0810 BFGS: 21 16:37:14 -173.858230 8.3661 BFGS: 22 16:37:14 -175.447451 8.6442 BFGS: 23 16:37:14 -177.126993 8.6861 BFGS: 24 16:37:14 -178.917264 8.6236 BFGS: 25 16:37:14 -180.899261 8.6244 BFGS: 26 16:37:14 -183.136352 8.6117 BFGS: 27 16:37:14 -185.557177 8.6077 BFGS: 28 16:37:14 -188.117708 9.3255 BFGS: 29 16:37:14 -190.813589 10.0193 BFGS: 30 16:37:14 -193.624245 10.6065 BFGS: 31 16:37:14 -196.586997 10.9814 BFGS: 32 16:37:14 -199.660969 11.0030 BFGS: 33 16:37:14 -202.766951 10.5306 BFGS: 34 16:37:15 -205.747305 9.2411 BFGS: 35 16:37:15 -208.371902 8.9409 BFGS: 36 16:37:15 -210.479848 8.6172 BFGS: 37 16:37:15 -212.041841 8.2037 BFGS: 38 16:37:15 -213.420666 7.8328 BFGS: 39 16:37:15 -214.795941 7.5827 BFGS: 40 16:37:15 -216.124448 7.7898 BFGS: 41 16:37:15 -217.452241 8.3632 BFGS: 42 16:37:15 -218.777910 8.9070 BFGS: 43 16:37:15 -220.096524 9.5180 BFGS: 44 16:37:15 -221.399147 10.0723 BFGS: 45 16:37:15 -222.681596 10.7161 BFGS: 46 16:37:15 -223.931580 11.1638 BFGS: 47 16:37:15 -225.155553 11.9176 BFGS: 48 16:37:15 -226.332857 12.0784 BFGS: 49 16:37:15 -227.489745 12.8299 BFGS: 50 16:37:15 -228.604853 13.0227 BFGS: 51 16:37:15 -229.699834 13.4672 BFGS: 52 16:37:15 -230.776477 13.7065 BFGS: 53 16:37:15 -231.841491 14.0193 BFGS: 54 16:37:15 -232.903222 14.2336 BFGS: 55 16:37:15 -233.960082 14.4918 BFGS: 56 16:37:15 -235.017493 14.6812 BFGS: 57 16:37:15 -236.070949 14.9120 BFGS: 58 16:37:16 -237.124330 15.0846 BFGS: 59 16:37:16 -238.172541 15.3116 BFGS: 60 16:37:16 -239.219403 15.4893 BFGS: 61 16:37:16 -240.260609 15.7325 BFGS: 62 16:37:16 -241.300102 15.9335 BFGS: 63 16:37:16 -242.335001 16.1997 BFGS: 64 16:37:16 -243.369357 16.4358 BFGS: 65 16:37:16 -244.401919 16.7180 BFGS: 66 16:37:16 -245.435337 16.9907 BFGS: 67 16:37:16 -246.468597 17.2868 BFGS: 68 16:37:16 -247.503085 17.5873 BFGS: 69 16:37:16 -248.538762 17.9046 BFGS: 70 16:37:16 -249.577797 18.2286 BFGS: 71 16:37:16 -250.617599 18.5843 BFGS: 72 16:37:16 -251.662125 18.9244 BFGS: 73 16:37:16 -252.705036 19.3299 BFGS: 74 16:37:16 -253.755908 19.6691 BFGS: 75 16:37:16 -254.805854 20.0957 BFGS: 76 16:37:16 -255.862103 20.4767 BFGS: 77 16:37:16 -256.921038 20.8846 BFGS: 78 16:37:16 -257.984301 21.2934 BFGS: 79 16:37:17 -259.051347 21.7022 BFGS: 80 16:37:17 -260.120903 22.1511 BFGS: 81 16:37:17 -261.193248 22.9179 BFGS: 82 16:37:17 -262.268179 23.7153 BFGS: 83 16:37:17 -263.345533 24.4549 BFGS: 84 16:37:17 -264.426998 25.1671 BFGS: 85 16:37:17 -265.511707 25.9149 BFGS: 86 16:37:17 -266.603976 27.3898 BFGS: 87 16:37:18 -267.698501 28.9107 BFGS: 88 16:37:18 -268.802421 30.3638 BFGS: 89 16:37:18 -269.911901 31.7520 BFGS: 90 16:37:18 -271.030385 33.1244 BFGS: 91 16:37:18 -272.155993 34.3752 BFGS: 92 16:37:18 -273.287612 35.5993 BFGS: 93 16:37:19 -274.424280 36.6890 BFGS: 94 16:37:19 -275.565369 37.7236 BFGS: 95 16:37:19 -276.712015 38.6171 BFGS: 96 16:37:19 -277.859219 39.4341 BFGS: 97 16:37:19 -279.013375 40.1070 BFGS: 98 16:37:19 -280.165244 40.6994 BFGS: 99 16:37:19 -281.325728 41.1469 BFGS: 100 16:37:19 -282.485852 41.5079 BFGS: 101 16:37:20 -283.654966 41.7199 BFGS: 102 16:37:20 -284.827880 41.8598 BFGS: 103 16:37:20 -286.007490 41.8571 BFGS: 104 16:37:20 -287.193296 41.7990 BFGS: 105 16:37:20 -288.383600 41.5844 BFGS: 106 16:37:20 -289.581100 41.3658 BFGS: 107 16:37:20 -290.780252 40.9823 BFGS: 108 16:37:21 -291.984710 40.6209 BFGS: 109 16:37:21 -293.187893 40.1157 BFGS: 110 16:37:21 -294.391936 39.6135 BFGS: 111 16:37:21 -295.595791 39.0199 BFGS: 112 16:37:21 -296.796348 39.5356 BFGS: 113 16:37:21 -297.996285 40.3755 BFGS: 114 16:37:22 -299.190514 41.1817 BFGS: 115 16:37:22 -300.382498 42.1447 BFGS: 116 16:37:22 -301.567754 43.0055 BFGS: 117 16:37:22 -302.750115 44.0794 BFGS: 118 16:37:22 -303.931037 44.9846 BFGS: 119 16:37:22 -305.104509 46.1150 BFGS: 120 16:37:22 -306.289041 47.0952 BFGS: 121 16:37:22 -307.461054 48.2153 BFGS: 122 16:37:22 -308.655283 49.2928 BFGS: 123 16:37:22 -309.842903 50.3908 BFGS: 124 16:37:22 -311.050847 51.5562 BFGS: 125 16:37:22 -312.264859 52.7002 BFGS: 126 16:37:22 -313.492861 53.9348 BFGS: 127 16:37:23 -314.732738 55.1643 BFGS: 128 16:37:23 -315.981335 56.4783 BFGS: 129 16:37:23 -317.241111 57.7781 BFGS: 130 16:37:23 -318.507490 59.1746 BFGS: 131 16:37:23 -319.785337 60.5018 BFGS: 132 16:37:23 -321.070295 62.0202 BFGS: 133 16:37:23 -322.362190 63.3488 BFGS: 134 16:37:23 -323.662583 65.0102 BFGS: 135 16:37:23 -324.965731 66.3936 BFGS: 136 16:37:23 -326.272835 68.1165 BFGS: 137 16:37:23 -327.580241 69.6085 BFGS: 138 16:37:24 -328.883920 71.3511 BFGS: 139 16:37:24 -330.183887 72.8604 BFGS: 140 16:37:24 -331.469878 74.5195 BFGS: 141 16:37:24 -332.747721 76.1631 BFGS: 142 16:37:24 -333.985063 77.4814 BFGS: 143 16:37:24 -335.205780 79.3931 BFGS: 144 16:37:24 -336.372121 80.3924 BFGS: 145 16:37:25 -337.524148 82.2914 BFGS: 146 16:37:25 -338.649508 83.3870 BFGS: 147 16:37:25 -339.763204 84.8817 BFGS: 148 16:37:25 -340.880692 86.1499 BFGS: 149 16:37:25 -341.989458 87.2324 BFGS: 150 16:37:25 -343.108100 88.3039 BFGS: 151 16:37:26 -344.230045 89.0861 BFGS: 152 16:37:26 -345.359350 89.7772 BFGS: 153 16:37:26 -346.496528 90.1657 BFGS: 154 16:37:26 -347.640848 90.4498 BFGS: 155 16:37:26 -348.796818 90.3603 BFGS: 156 16:37:27 -349.970466 90.2597 BFGS: 157 16:37:27 -351.154489 89.7569 BFGS: 158 16:37:27 -352.364334 89.2056 BFGS: 159 16:37:27 -353.588056 88.4827 BFGS: 160 16:37:27 -354.839992 87.5216 BFGS: 161 16:37:27 -356.110334 86.5760 BFGS: 162 16:37:27 -357.402869 85.4032 BFGS: 163 16:37:27 -358.706954 84.2370 BFGS: 164 16:37:28 -360.019140 82.9941 BFGS: 165 16:37:28 -361.327749 81.6961 BFGS: 166 16:37:28 -362.629465 80.4768 BFGS: 167 16:37:28 -363.912858 79.1234 BFGS: 168 16:37:28 -365.177453 78.0011 BFGS: 169 16:37:28 -366.413170 76.6656 BFGS: 170 16:37:28 -367.623301 75.6405 BFGS: 171 16:37:28 -368.807292 74.4453 BFGS: 172 16:37:28 -369.963040 73.3877 BFGS: 173 16:37:28 -371.104936 72.3756 BFGS: 174 16:37:29 -372.227812 71.3206 BFGS: 175 16:37:29 -373.346740 70.3063 BFGS: 176 16:37:29 -374.461741 69.2422 BFGS: 177 16:37:29 -375.576064 68.1356 BFGS: 178 16:37:29 -376.686257 66.9915 BFGS: 179 16:37:29 -377.792796 65.8363 BFGS: 180 16:37:29 -378.892946 64.6607 BFGS: 181 16:37:29 -379.991380 63.4962 BFGS: 182 16:37:29 -381.085438 62.3043 BFGS: 183 16:37:29 -382.181003 61.1253 BFGS: 184 16:37:29 -383.275550 59.9102 BFGS: 185 16:37:30 -384.374319 58.6994 BFGS: 186 16:37:30 -385.476033 57.4545 BFGS: 187 16:37:30 -386.584082 58.4295 BFGS: 188 16:37:30 -387.697530 61.6454 BFGS: 189 16:37:30 -388.821451 64.9142 BFGS: 190 16:37:30 -389.956042 68.1646 BFGS: 191 16:37:30 -391.102151 71.3975 BFGS: 192 16:37:30 -392.255850 74.5602 BFGS: 193 16:37:31 -393.414779 77.5948 BFGS: 194 16:37:31 -394.566442 80.4835 BFGS: 195 16:37:31 -395.708219 83.0937 BFGS: 196 16:37:31 -396.829451 85.5275 BFGS: 197 16:37:31 -397.928928 87.5816 BFGS: 198 16:37:32 -399.002291 89.4731 BFGS: 199 16:37:32 -400.049686 90.9915 BFGS: 200 16:37:32 -401.075356 92.3969 BFGS: 201 16:37:32 -402.086796 93.4948 BFGS: 202 16:37:32 -403.087438 94.5311 BFGS: 203 16:37:32 -404.081941 96.0718 BFGS: 204 16:37:33 -405.073923 97.6224 BFGS: 205 16:37:33 -406.070520 98.9802 BFGS: 206 16:37:33 -407.073511 100.3554 BFGS: 207 16:37:33 -408.091836 101.5737 BFGS: 208 16:37:33 -409.127435 102.7911 BFGS: 209 16:37:33 -410.190114 103.8839 BFGS: 210 16:37:33 -411.279401 104.9525 BFGS: 211 16:37:34 -412.402975 105.8968 BFGS: 212 16:37:34 -413.556553 106.7739 BFGS: 213 16:37:34 -414.739672 107.4993 BFGS: 214 16:37:34 -415.937746 108.1299 BFGS: 215 16:37:34 -417.145114 108.5783 BFGS: 216 16:37:34 -418.352001 108.9461 BFGS: 217 16:37:34 -419.557572 109.1319 BFGS: 218 16:37:35 -420.759376 109.2723 BFGS: 219 16:37:35 -421.962619 109.2333 BFGS: 220 16:37:35 -423.172392 109.1728 BFGS: 221 16:37:35 -424.388880 108.9336 BFGS: 222 16:37:35 -425.622883 108.6611 BFGS: 223 16:37:35 -426.870250 108.2014 BFGS: 224 16:37:35 -428.142972 107.6955 BFGS: 225 16:37:35 -429.435766 106.9843 BFGS: 226 16:37:36 -430.766330 106.1880 BFGS: 227 16:37:36 -432.120110 105.1718 BFGS: 228 16:37:36 -433.521256 104.0360 BFGS: 229 16:37:36 -434.946188 102.6783 BFGS: 230 16:37:36 -436.425914 101.1667 BFGS: 231 16:37:36 -437.928740 99.4515 BFGS: 232 16:37:36 -439.493338 97.5352 BFGS: 233 16:37:37 -441.078041 95.4866 BFGS: 234 16:37:37 -442.702157 93.3081 BFGS: 235 16:37:37 -444.325690 91.1253 BFGS: 236 16:37:37 -445.941068 89.0053 BFGS: 237 16:37:37 -447.506182 87.0829 BFGS: 238 16:37:37 -449.019145 85.3911 BFGS: 239 16:37:37 -450.481064 83.8831 BFGS: 240 16:37:37 -451.936251 82.4103 BFGS: 241 16:37:38 -453.413554 80.8794 BFGS: 242 16:37:38 -454.945571 79.2283 BFGS: 243 16:37:38 -456.530111 77.4758 BFGS: 244 16:37:38 -458.165664 75.6598 BFGS: 245 16:37:38 -459.829712 73.8127 BFGS: 246 16:37:38 -461.501731 72.0165 BFGS: 247 16:37:38 -463.140265 70.3254 BFGS: 248 16:37:38 -464.737289 68.7721 BFGS: 249 16:37:38 -466.275244 67.3487 BFGS: 250 16:37:38 -467.772076 66.0246 BFGS: 251 16:37:38 -469.233090 64.7569 BFGS: 252 16:37:39 -470.679399 63.5117 BFGS: 253 16:37:39 -472.119107 62.2449 BFGS: 254 16:37:39 -473.567215 60.9374 BFGS: 255 16:37:39 -475.022100 59.6129 BFGS: 256 16:37:39 -476.490838 58.2633 BFGS: 257 16:37:39 -477.970070 56.9299 BFGS: 258 16:37:39 -479.477096 55.4970 BFGS: 259 16:37:39 -480.821163 54.8942 BFGS: 260 16:37:39 -482.268115 53.8239 BFGS: 261 16:37:39 -483.701763 52.8278 BFGS: 262 16:37:39 -485.125903 51.8733 BFGS: 263 16:37:39 -486.541346 50.9512 BFGS: 264 16:37:40 -487.949674 50.0585 BFGS: 265 16:37:40 -489.352793 49.1898 BFGS: 266 16:37:40 -490.749471 48.3449 BFGS: 267 16:37:40 -492.141389 47.5206 BFGS: 268 16:37:40 -493.525995 46.7151 BFGS: 269 16:37:40 -494.905815 45.9260 BFGS: 270 16:37:40 -496.278138 45.1548 BFGS: 271 16:37:40 -497.643130 44.3975 BFGS: 272 16:37:40 -499.000755 43.6516 BFGS: 273 16:37:40 -500.350553 42.9233 BFGS: 274 16:37:40 -501.691993 42.2066 BFGS: 275 16:37:40 -503.026634 41.5009 BFGS: 276 16:37:40 -504.355702 40.7977 BFGS: 277 16:37:40 -505.677355 40.1097 BFGS: 278 16:37:41 -506.994180 39.4304 BFGS: 279 16:37:41 -508.304605 38.7602 BFGS: 280 16:37:41 -509.614073 38.0933 BFGS: 281 16:37:41 -510.918403 37.4403 BFGS: 282 16:37:41 -512.222565 36.7913 BFGS: 283 16:37:41 -513.523412 36.1575 BFGS: 284 16:37:41 -514.828538 35.5256 BFGS: 285 16:37:41 -516.130947 34.9066 BFGS: 286 16:37:41 -517.440065 34.2869 BFGS: 287 16:37:41 -518.748193 33.6776 BFGS: 288 16:37:41 -520.059385 33.0755 BFGS: 289 16:37:42 -521.372323 32.4795 BFGS: 290 16:37:42 -522.687673 31.8903 BFGS: 291 16:37:42 -524.003721 31.3113 BFGS: 292 16:37:42 -525.324749 30.7322 BFGS: 293 16:37:42 -526.647681 30.1661 BFGS: 294 16:37:42 -527.968164 29.6081 BFGS: 295 16:37:42 -529.289244 29.0562 BFGS: 296 16:37:42 -530.604805 28.5236 BFGS: 297 16:37:42 -531.930027 28.1899 BFGS: 298 16:37:42 -533.241772 28.2448 BFGS: 299 16:37:42 -534.573508 28.3284 BFGS: 300 16:37:42 -535.884002 28.4554 BFGS: 301 16:37:42 -537.220807 28.6108 BFGS: 302 16:37:42 -538.537325 28.8012 BFGS: 303 16:37:42 -539.878096 29.0256 BFGS: 304 16:37:42 -541.205434 29.2742 BFGS: 305 16:37:42 -542.552862 29.5520 BFGS: 306 16:37:42 -543.898234 29.8431 BFGS: 307 16:37:42 -545.261506 30.1533 BFGS: 308 16:37:42 -546.629580 30.4727 BFGS: 309 16:37:42 -548.012764 30.8074 BFGS: 310 16:37:42 -549.403932 31.1455 BFGS: 311 16:37:42 -550.804414 31.5089 BFGS: 312 16:37:43 -552.202554 31.9068 BFGS: 313 16:37:43 -553.609910 32.3549 BFGS: 314 16:37:43 -555.008855 32.8615 BFGS: 315 16:37:43 -556.421770 33.4185 BFGS: 316 16:37:43 -557.820575 34.0645 BFGS: 317 16:37:43 -559.247159 34.6877 BFGS: 318 16:37:43 -560.669969 35.4465 BFGS: 319 16:37:43 -562.135254 36.0545 BFGS: 320 16:37:43 -563.605287 36.8707 BFGS: 321 16:37:43 -565.112079 37.4514 BFGS: 322 16:37:43 -566.619774 38.2601 BFGS: 323 16:37:43 -568.129993 39.0828 BFGS: 324 16:37:43 -569.705060 39.4373 BFGS: 325 16:37:43 -571.419673 40.1389 BFGS: 326 16:37:43 -573.274312 40.6615 BFGS: 327 16:37:43 -575.233669 41.1103 BFGS: 328 16:37:43 -577.243933 41.5853 BFGS: 329 16:37:43 -579.293886 42.0065 BFGS: 330 16:37:44 -581.412570 42.4239 BFGS: 331 16:37:44 -583.544000 42.7738 BFGS: 332 16:37:44 -585.785282 43.0879 BFGS: 333 16:37:44 -588.069713 43.2956 BFGS: 334 16:37:44 -590.449862 43.4461 BFGS: 335 16:37:44 -592.887926 43.4892 BFGS: 336 16:37:44 -595.407311 43.4724 BFGS: 337 16:37:44 -597.992146 43.3472 BFGS: 338 16:37:44 -600.659959 43.1640 BFGS: 339 16:37:44 -603.395311 42.8734 BFGS: 340 16:37:44 -606.197874 42.5513 BFGS: 341 16:37:44 -609.073546 42.1194 BFGS: 342 16:37:45 -611.999136 41.6984 BFGS: 343 16:37:45 -614.993480 41.1556 BFGS: 344 16:37:45 -618.022969 40.6854 BFGS: 345 16:37:45 -621.111219 40.0534 BFGS: 346 16:37:45 -624.219028 39.6020 BFGS: 347 16:37:45 -627.367080 38.8925 BFGS: 348 16:37:45 -630.527560 39.0151 BFGS: 349 16:37:45 -633.706198 38.8107 BFGS: 350 16:37:45 -636.886591 38.8006 BFGS: 351 16:37:45 -640.082816 38.3904 BFGS: 352 16:37:45 -643.282662 38.1116 BFGS: 353 16:37:45 -646.499008 37.5356 BFGS: 354 16:37:45 -649.763874 36.9792 BFGS: 355 16:37:45 -653.061059 36.1995 BFGS: 356 16:37:45 -656.458797 35.4086 BFGS: 357 16:37:45 -659.919562 34.4050 BFGS: 358 16:37:46 -663.570552 33.7928 BFGS: 359 16:37:46 -667.306482 33.2870 BFGS: 360 16:37:46 -671.147522 32.6897 BFGS: 361 16:37:46 -675.007909 32.0547 BFGS: 362 16:37:46 -678.894533 31.3063 BFGS: 363 16:37:46 -682.838664 32.0131 BFGS: 364 16:37:46 -686.840122 33.3950 BFGS: 365 16:37:46 -690.917877 34.5261 BFGS: 366 16:37:46 -695.065295 35.7723 BFGS: 367 16:37:46 -699.289553 36.7480 BFGS: 368 16:37:46 -703.494271 37.7793 BFGS: 369 16:37:46 -707.569879 38.3989 BFGS: 370 16:37:46 -711.605721 39.1202 BFGS: 371 16:37:46 -715.455829 39.2594 BFGS: 372 16:37:47 -719.282646 39.7555 BFGS: 373 16:37:47 -722.933896 39.3039 BFGS: 374 16:37:47 -726.576528 39.8352 BFGS: 375 16:37:47 -729.949296 38.5716 BFGS: 376 16:37:47 -732.852141 39.0078 BFGS: 377 16:37:47 -735.776200 37.3165 BFGS: 378 16:37:47 -738.164490 37.2552 BFGS: 379 16:37:47 -740.813752 35.6754 BFGS: 380 16:37:47 -743.055499 34.9471 BFGS: 381 16:37:47 -745.462500 33.6222 BFGS: 382 16:37:47 -747.723732 32.4169 BFGS: 383 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16:46:19 -982.269766 3.1432 BFGS: 9642 16:46:19 -982.269766 3.1432 BFGS: 9643 16:46:19 -982.269766 3.1432 BFGS: 9644 16:46:19 -982.269766 3.1432 BFGS: 9645 16:46:19 -982.269766 3.1432 BFGS: 9646 16:46:19 -982.269766 3.1432 BFGS: 9647 16:46:19 -982.269766 3.1432 BFGS: 9648 16:46:19 -982.269766 3.1432 BFGS: 9649 16:46:19 -982.269766 3.1432 BFGS: 9650 16:46:19 -982.269766 3.1432 BFGS: 9651 16:46:19 -982.269766 3.1432 BFGS: 9652 16:46:19 -982.269766 3.1432 BFGS: 9653 16:46:19 -982.269766 3.1432 BFGS: 9654 16:46:19 -982.269766 3.1432 BFGS: 9655 16:46:19 -982.269766 3.1432 BFGS: 9656 16:46:20 -982.269766 3.1432 BFGS: 9657 16:46:20 -982.269766 3.1432 BFGS: 9658 16:46:20 -982.269766 3.1432 BFGS: 9659 16:46:20 -982.269766 3.1432 BFGS: 9660 16:46:20 -982.269766 3.1432 BFGS: 9661 16:46:20 -982.269766 3.1432 BFGS: 9662 16:46:20 -982.269766 3.1432 BFGS: 9663 16:46:20 -982.269766 3.1432 BFGS: 9664 16:46:20 -982.269766 3.1432 BFGS: 9665 16:46:20 -982.269766 3.1432 BFGS: 9666 16:46:20 -982.269766 3.1432 BFGS: 9667 16:46:20 -982.269766 3.1432 BFGS: 9668 16:46:20 -982.269766 3.1432 BFGS: 9669 16:46:20 -982.269766 3.1432 BFGS: 9670 16:46:20 -982.269766 3.1432 BFGS: 9671 16:46:20 -982.269766 3.1432 BFGS: 9672 16:46:20 -982.269766 3.1432 BFGS: 9673 16:46:20 -982.269766 3.1432 BFGS: 9674 16:46:20 -982.269766 3.1432 BFGS: 9675 16:46:20 -982.269766 3.1432 BFGS: 9676 16:46:20 -982.269766 3.1432 BFGS: 9677 16:46:20 -982.269766 3.1432 BFGS: 9678 16:46:20 -982.269766 3.1432 BFGS: 9679 16:46:20 -982.269766 3.1432 BFGS: 9680 16:46:20 -982.269766 3.1432 BFGS: 9681 16:46:21 -982.269766 3.1432 BFGS: 9682 16:46:21 -982.269766 3.1432 BFGS: 9683 16:46:21 -982.269766 3.1432 BFGS: 9684 16:46:21 -982.269766 3.1432 BFGS: 9685 16:46:21 -982.269766 3.1432 BFGS: 9686 16:46:21 -982.269766 3.1432 BFGS: 9687 16:46:21 -982.269766 3.1432 BFGS: 9688 16:46:21 -982.269766 3.1432 BFGS: 9689 16:46:21 -982.269766 3.1432 BFGS: 9690 16:46:21 -982.269766 3.1432 BFGS: 9691 16:46:21 -982.269766 3.1432 BFGS: 9692 16:46:21 -982.269766 3.1432 BFGS: 9693 16:46:21 -982.269766 3.1432 BFGS: 9694 16:46:21 -982.269766 3.1432 BFGS: 9695 16:46:21 -982.269766 3.1432 BFGS: 9696 16:46:21 -982.269766 3.1432 BFGS: 9697 16:46:21 -982.269766 3.1432 BFGS: 9698 16:46:21 -982.269766 3.1432 BFGS: 9699 16:46:21 -982.269766 3.1432 BFGS: 9700 16:46:21 -982.269766 3.1432 BFGS: 9701 16:46:21 -982.269766 3.1432 BFGS: 9702 16:46:21 -982.269766 3.1432 BFGS: 9703 16:46:21 -982.269766 3.1432 BFGS: 9704 16:46:21 -982.269766 3.1432 BFGS: 9705 16:46:21 -982.269766 3.1432 BFGS: 9706 16:46:22 -982.269766 3.1432 BFGS: 9707 16:46:22 -982.269766 3.1432 BFGS: 9708 16:46:22 -982.269766 3.1432 BFGS: 9709 16:46:22 -982.269766 3.1432 BFGS: 9710 16:46:22 -982.269766 3.1432 BFGS: 9711 16:46:22 -982.269766 3.1432 BFGS: 9712 16:46:22 -982.269766 3.1432 BFGS: 9713 16:46:22 -982.269766 3.1432 BFGS: 9714 16:46:22 -982.269766 3.1432 BFGS: 9715 16:46:22 -982.269766 3.1432 BFGS: 9716 16:46:22 -982.269766 3.1432 BFGS: 9717 16:46:22 -982.269766 3.1432 BFGS: 9718 16:46:22 -982.269766 3.1432 BFGS: 9719 16:46:22 -982.269766 3.1432 BFGS: 9720 16:46:22 -982.269766 3.1432 BFGS: 9721 16:46:22 -982.269766 3.1432 BFGS: 9722 16:46:22 -982.269766 3.1432 BFGS: 9723 16:46:22 -982.269766 3.1432 BFGS: 9724 16:46:22 -982.269766 3.1432 BFGS: 9725 16:46:22 -982.269766 3.1432 BFGS: 9726 16:46:22 -982.269766 3.1432 BFGS: 9727 16:46:22 -982.269766 3.1432 BFGS: 9728 16:46:22 -982.269766 3.1432 BFGS: 9729 16:46:22 -982.269766 3.1432 BFGS: 9730 16:46:22 -982.269766 3.1432 BFGS: 9731 16:46:23 -982.269766 3.1432 BFGS: 9732 16:46:23 -982.269766 3.1432 BFGS: 9733 16:46:23 -982.269766 3.1432 BFGS: 9734 16:46:23 -982.269766 3.1432 BFGS: 9735 16:46:23 -982.269766 3.1432 BFGS: 9736 16:46:23 -982.269766 3.1432 BFGS: 9737 16:46:23 -982.269766 3.1432 BFGS: 9738 16:46:23 -982.269766 3.1432 BFGS: 9739 16:46:23 -982.269766 3.1432 BFGS: 9740 16:46:23 -982.269766 3.1432 BFGS: 9741 16:46:23 -982.269766 3.1432 BFGS: 9742 16:46:23 -982.269766 3.1432 BFGS: 9743 16:46:23 -982.269766 3.1432 BFGS: 9744 16:46:23 -982.269766 3.1432 BFGS: 9745 16:46:23 -982.269766 3.1432 BFGS: 9746 16:46:23 -982.269766 3.1432 BFGS: 9747 16:46:23 -982.269766 3.1432 BFGS: 9748 16:46:23 -982.269766 3.1432 BFGS: 9749 16:46:23 -982.269766 3.1432 BFGS: 9750 16:46:23 -982.269766 3.1432 BFGS: 9751 16:46:23 -982.269766 3.1432 BFGS: 9752 16:46:23 -982.269766 3.1432 BFGS: 9753 16:46:23 -982.269766 3.1432 BFGS: 9754 16:46:23 -982.269766 3.1432 BFGS: 9755 16:46:23 -982.269766 3.1432 BFGS: 9756 16:46:24 -982.269766 3.1432 BFGS: 9757 16:46:24 -982.269766 3.1432 BFGS: 9758 16:46:24 -982.269766 3.1432 BFGS: 9759 16:46:24 -982.269766 3.1432 BFGS: 9760 16:46:24 -982.269766 3.1432 BFGS: 9761 16:46:24 -982.269766 3.1432 BFGS: 9762 16:46:24 -982.269766 3.1432 BFGS: 9763 16:46:24 -982.269766 3.1432 BFGS: 9764 16:46:24 -982.269766 3.1432 BFGS: 9765 16:46:24 -982.269766 3.1432 BFGS: 9766 16:46:24 -982.269766 3.1432 BFGS: 9767 16:46:24 -982.269766 3.1432 BFGS: 9768 16:46:24 -982.269766 3.1432 BFGS: 9769 16:46:24 -982.269766 3.1432 BFGS: 9770 16:46:24 -982.269766 3.1432 BFGS: 9771 16:46:24 -982.269766 3.1432 BFGS: 9772 16:46:24 -982.269766 3.1432 BFGS: 9773 16:46:24 -982.269766 3.1432 BFGS: 9774 16:46:24 -982.269766 3.1432 BFGS: 9775 16:46:24 -982.269766 3.1432 BFGS: 9776 16:46:24 -982.269766 3.1432 BFGS: 9777 16:46:24 -982.269766 3.1432 BFGS: 9778 16:46:24 -982.269766 3.1432 BFGS: 9779 16:46:24 -982.269766 3.1432 BFGS: 9780 16:46:24 -982.269766 3.1432 BFGS: 9781 16:46:25 -982.269766 3.1432 BFGS: 9782 16:46:25 -982.269766 3.1432 BFGS: 9783 16:46:25 -982.269766 3.1432 BFGS: 9784 16:46:25 -982.269766 3.1432 BFGS: 9785 16:46:25 -982.269766 3.1432 BFGS: 9786 16:46:25 -982.269766 3.1432 BFGS: 9787 16:46:25 -982.269766 3.1432 BFGS: 9788 16:46:25 -982.269766 3.1432 BFGS: 9789 16:46:25 -982.269766 3.1432 BFGS: 9790 16:46:25 -982.269766 3.1432 BFGS: 9791 16:46:25 -982.269766 3.1432 BFGS: 9792 16:46:25 -982.269766 3.1432 BFGS: 9793 16:46:25 -982.269766 3.1432 BFGS: 9794 16:46:25 -982.269766 3.1432 BFGS: 9795 16:46:25 -982.269766 3.1432 BFGS: 9796 16:46:25 -982.269766 3.1432 BFGS: 9797 16:46:25 -982.269766 3.1432 BFGS: 9798 16:46:25 -982.269766 3.1432 BFGS: 9799 16:46:25 -982.269766 3.1432 BFGS: 9800 16:46:25 -982.269766 3.1432 BFGS: 9801 16:46:25 -982.269766 3.1432 BFGS: 9802 16:46:25 -982.269766 3.1432 BFGS: 9803 16:46:25 -982.269766 3.1432 BFGS: 9804 16:46:25 -982.269766 3.1432 BFGS: 9805 16:46:25 -982.269766 3.1432 BFGS: 9806 16:46:26 -982.269766 3.1432 BFGS: 9807 16:46:26 -982.269766 3.1432 BFGS: 9808 16:46:26 -982.269766 3.1432 BFGS: 9809 16:46:26 -982.269766 3.1432 BFGS: 9810 16:46:26 -982.269766 3.1432 BFGS: 9811 16:46:26 -982.269766 3.1432 BFGS: 9812 16:46:26 -982.269766 3.1432 BFGS: 9813 16:46:26 -982.269766 3.1432 BFGS: 9814 16:46:26 -982.269766 3.1432 BFGS: 9815 16:46:26 -982.269766 3.1432 BFGS: 9816 16:46:26 -982.269766 3.1432 BFGS: 9817 16:46:26 -982.269766 3.1432 BFGS: 9818 16:46:26 -982.269766 3.1432 BFGS: 9819 16:46:26 -982.269766 3.1432 BFGS: 9820 16:46:26 -982.269766 3.1432 BFGS: 9821 16:46:26 -982.269766 3.1432 BFGS: 9822 16:46:26 -982.269766 3.1432 BFGS: 9823 16:46:26 -982.269766 3.1432 BFGS: 9824 16:46:26 -982.269766 3.1432 BFGS: 9825 16:46:26 -982.269766 3.1432 BFGS: 9826 16:46:26 -982.269766 3.1432 BFGS: 9827 16:46:26 -982.269766 3.1432 BFGS: 9828 16:46:26 -982.269766 3.1432 BFGS: 9829 16:46:26 -982.269766 3.1432 BFGS: 9830 16:46:26 -982.269766 3.1432 BFGS: 9831 16:46:27 -982.269766 3.1432 BFGS: 9832 16:46:27 -982.269766 3.1432 BFGS: 9833 16:46:27 -982.269766 3.1432 BFGS: 9834 16:46:27 -982.269766 3.1432 BFGS: 9835 16:46:27 -982.269766 3.1432 BFGS: 9836 16:46:27 -982.269766 3.1432 BFGS: 9837 16:46:27 -982.269766 3.1432 BFGS: 9838 16:46:27 -982.269766 3.1432 BFGS: 9839 16:46:27 -982.269766 3.1432 BFGS: 9840 16:46:27 -982.269766 3.1432 BFGS: 9841 16:46:27 -982.269766 3.1432 BFGS: 9842 16:46:27 -982.269766 3.1432 BFGS: 9843 16:46:27 -982.269766 3.1432 BFGS: 9844 16:46:27 -982.269766 3.1432 BFGS: 9845 16:46:27 -982.269766 3.1432 BFGS: 9846 16:46:27 -982.269766 3.1432 BFGS: 9847 16:46:27 -982.269766 3.1432 BFGS: 9848 16:46:27 -982.269766 3.1432 BFGS: 9849 16:46:27 -982.269766 3.1432 BFGS: 9850 16:46:27 -982.269766 3.1432 BFGS: 9851 16:46:27 -982.269766 3.1432 BFGS: 9852 16:46:27 -982.269766 3.1432 BFGS: 9853 16:46:27 -982.269766 3.1432 BFGS: 9854 16:46:27 -982.269766 3.1432 BFGS: 9855 16:46:27 -982.269766 3.1432 BFGS: 9856 16:46:28 -982.269766 3.1432 BFGS: 9857 16:46:28 -982.269766 3.1432 BFGS: 9858 16:46:28 -982.269766 3.1432 BFGS: 9859 16:46:28 -982.269766 3.1432 BFGS: 9860 16:46:28 -982.269766 3.1432 BFGS: 9861 16:46:28 -982.269766 3.1432 BFGS: 9862 16:46:28 -982.269766 3.1432 BFGS: 9863 16:46:28 -982.269766 3.1432 BFGS: 9864 16:46:28 -982.269766 3.1432 BFGS: 9865 16:46:28 -982.269766 3.1432 BFGS: 9866 16:46:28 -982.269766 3.1432 BFGS: 9867 16:46:28 -982.269766 3.1432 BFGS: 9868 16:46:28 -982.269766 3.1432 BFGS: 9869 16:46:28 -982.269766 3.1432 BFGS: 9870 16:46:28 -982.269766 3.1432 BFGS: 9871 16:46:28 -982.269766 3.1432 BFGS: 9872 16:46:28 -982.269766 3.1432 BFGS: 9873 16:46:28 -982.269766 3.1432 BFGS: 9874 16:46:28 -982.269766 3.1432 BFGS: 9875 16:46:28 -982.269766 3.1432 BFGS: 9876 16:46:28 -982.269766 3.1432 BFGS: 9877 16:46:28 -982.269766 3.1432 BFGS: 9878 16:46:28 -982.269766 3.1432 BFGS: 9879 16:46:28 -982.269766 3.1432 BFGS: 9880 16:46:28 -982.269766 3.1432 BFGS: 9881 16:46:29 -982.269766 3.1432 BFGS: 9882 16:46:29 -982.269766 3.1432 BFGS: 9883 16:46:29 -982.269766 3.1432 BFGS: 9884 16:46:29 -982.269766 3.1432 BFGS: 9885 16:46:29 -982.269766 3.1432 BFGS: 9886 16:46:29 -982.269766 3.1432 BFGS: 9887 16:46:29 -982.269766 3.1432 BFGS: 9888 16:46:29 -982.269766 3.1432 BFGS: 9889 16:46:29 -982.269766 3.1432 BFGS: 9890 16:46:29 -982.269766 3.1432 BFGS: 9891 16:46:29 -982.269766 3.1432 BFGS: 9892 16:46:29 -982.269766 3.1432 BFGS: 9893 16:46:29 -982.269766 3.1432 BFGS: 9894 16:46:29 -982.269766 3.1432 BFGS: 9895 16:46:29 -982.269766 3.1432 BFGS: 9896 16:46:29 -982.269766 3.1432 BFGS: 9897 16:46:29 -982.269766 3.1432 BFGS: 9898 16:46:29 -982.269766 3.1432 BFGS: 9899 16:46:29 -982.269766 3.1432 BFGS: 9900 16:46:29 -982.269766 3.1432 BFGS: 9901 16:46:29 -982.269766 3.1432 BFGS: 9902 16:46:29 -982.269766 3.1432 BFGS: 9903 16:46:29 -982.269766 3.1432 BFGS: 9904 16:46:29 -982.269766 3.1432 BFGS: 9905 16:46:29 -982.269766 3.1432 BFGS: 9906 16:46:30 -982.269766 3.1432 BFGS: 9907 16:46:30 -982.269766 3.1432 BFGS: 9908 16:46:30 -982.269766 3.1432 BFGS: 9909 16:46:30 -982.269766 3.1432 BFGS: 9910 16:46:30 -982.269766 3.1432 BFGS: 9911 16:46:30 -982.269766 3.1432 BFGS: 9912 16:46:30 -982.269766 3.1432 BFGS: 9913 16:46:30 -982.269766 3.1432 BFGS: 9914 16:46:30 -982.269766 3.1432 BFGS: 9915 16:46:30 -982.269766 3.1432 BFGS: 9916 16:46:30 -982.269766 3.1432 BFGS: 9917 16:46:30 -982.269766 3.1432 BFGS: 9918 16:46:30 -982.269766 3.1432 BFGS: 9919 16:46:30 -982.269766 3.1432 BFGS: 9920 16:46:30 -982.269766 3.1432 BFGS: 9921 16:46:30 -982.269766 3.1432 BFGS: 9922 16:46:30 -982.269766 3.1432 BFGS: 9923 16:46:30 -982.269766 3.1432 BFGS: 9924 16:46:30 -982.269766 3.1432 BFGS: 9925 16:46:30 -982.269766 3.1432 BFGS: 9926 16:46:30 -982.269766 3.1432 BFGS: 9927 16:46:30 -982.269766 3.1432 BFGS: 9928 16:46:30 -982.269766 3.1432 BFGS: 9929 16:46:30 -982.269766 3.1432 BFGS: 9930 16:46:30 -982.269766 3.1432 BFGS: 9931 16:46:31 -982.269766 3.1432 BFGS: 9932 16:46:31 -982.269766 3.1432 BFGS: 9933 16:46:31 -982.269766 3.1432 BFGS: 9934 16:46:31 -982.269766 3.1432 BFGS: 9935 16:46:31 -982.269766 3.1432 BFGS: 9936 16:46:31 -982.269766 3.1432 BFGS: 9937 16:46:31 -982.269766 3.1432 BFGS: 9938 16:46:31 -982.269766 3.1432 BFGS: 9939 16:46:31 -982.269766 3.1432 BFGS: 9940 16:46:31 -982.269766 3.1432 BFGS: 9941 16:46:31 -982.269766 3.1432 BFGS: 9942 16:46:31 -982.269766 3.1432 BFGS: 9943 16:46:31 -982.269766 3.1432 BFGS: 9944 16:46:31 -982.269766 3.1432 BFGS: 9945 16:46:31 -982.269766 3.1432 BFGS: 9946 16:46:31 -982.269766 3.1432 BFGS: 9947 16:46:31 -982.269766 3.1432 BFGS: 9948 16:46:31 -982.269766 3.1432 BFGS: 9949 16:46:31 -982.269766 3.1432 BFGS: 9950 16:46:31 -982.269766 3.1432 BFGS: 9951 16:46:31 -982.269766 3.1432 BFGS: 9952 16:46:31 -982.269766 3.1432 BFGS: 9953 16:46:31 -982.269766 3.1432 BFGS: 9954 16:46:31 -982.269766 3.1432 BFGS: 9955 16:46:31 -982.269766 3.1432 BFGS: 9956 16:46:32 -982.269766 3.1432 BFGS: 9957 16:46:32 -982.269766 3.1432 BFGS: 9958 16:46:32 -982.269766 3.1432 BFGS: 9959 16:46:32 -982.269766 3.1432 BFGS: 9960 16:46:32 -982.269766 3.1432 BFGS: 9961 16:46:32 -982.269766 3.1432 BFGS: 9962 16:46:32 -982.269766 3.1432 BFGS: 9963 16:46:32 -982.269766 3.1432 BFGS: 9964 16:46:32 -982.269766 3.1432 BFGS: 9965 16:46:32 -982.269766 3.1432 BFGS: 9966 16:46:32 -982.269766 3.1432 BFGS: 9967 16:46:32 -982.269766 3.1432 BFGS: 9968 16:46:32 -982.269766 3.1432 BFGS: 9969 16:46:32 -982.269766 3.1432 BFGS: 9970 16:46:32 -982.269766 3.1432 BFGS: 9971 16:46:32 -982.269766 3.1432 BFGS: 9972 16:46:32 -982.269766 3.1432 BFGS: 9973 16:46:32 -982.269766 3.1432 BFGS: 9974 16:46:32 -982.269766 3.1432 BFGS: 9975 16:46:32 -982.269766 3.1432 BFGS: 9976 16:46:32 -982.269766 3.1432 BFGS: 9977 16:46:32 -982.269766 3.1432 BFGS: 9978 16:46:32 -982.269766 3.1432 BFGS: 9979 16:46:32 -982.269766 3.1432 BFGS: 9980 16:46:32 -982.269766 3.1432 BFGS: 9981 16:46:33 -982.269766 3.1432 BFGS: 9982 16:46:33 -982.269766 3.1432 BFGS: 9983 16:46:33 -982.269766 3.1432 BFGS: 9984 16:46:33 -982.269766 3.1432 BFGS: 9985 16:46:33 -982.269766 3.1432 BFGS: 9986 16:46:33 -982.269766 3.1432 BFGS: 9987 16:46:33 -982.269766 3.1432 BFGS: 9988 16:46:33 -982.269766 3.1432 BFGS: 9989 16:46:33 -982.269766 3.1432 BFGS: 9990 16:46:33 -982.269766 3.1432 BFGS: 9991 16:46:33 -982.269766 3.1432 BFGS: 9992 16:46:33 -982.269766 3.1432 BFGS: 9993 16:46:33 -982.269766 3.1432 BFGS: 9994 16:46:33 -982.269766 3.1432 BFGS: 9995 16:46:33 -982.269766 3.1432 BFGS: 9996 16:46:33 -982.269766 3.1432 BFGS: 9997 16:46:33 -982.269766 3.1432 BFGS: 9998 16:46:33 -982.269766 3.1432 BFGS: 9999 16:46:33 -982.269766 3.1432 BFGS: 10000 16:46:33 -982.269766 3.1432 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.3944161701998015 eV/Angstrom Maximum stress component: 0.2567317381530628 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.22436574 0.98335179 0.34290262] [0.77563426 0.01664821 0.65709738] [0.11917961 0.91319363 0.72260441] [0.88082039 0.08680637 0.27739559] [0.91222934 0.77585948 0.48118613] [0.08777066 0.22414052 0.51881387] [0.94994394 0.46509431 0.68900642] [0.05005606 0.53490569 0.31099358] [0.98259125 0.15551637 0.8977057 ] [0.01740875 0.84448363 0.1022943 ] [0.32842139 0.04997396 0.96684683] [0.67157861 0.95002604 0.03315317] [0.15693453 0.60253682 0.93216535] [0.84306547 0.39746318 0.06783465] [0.1905363 0.29464598 0.13766815] [0.8094637 0.70535402 0.86233185] [0.36318512 0.73935227 0.17158819] [0.63681488 0.26064773 0.82841181] [0.46448199 0.80725871 0.79408154] [0.53551801 0.19274129 0.20591846] [0.39698649 0.43153169 0.37671291] [0.60301351 0.56846831 0.62328709] [0.43192276 0.1190473 0.58890946] [0.56807724 0.8809527 0.41109054] [0.25900685 0.67271952 0.55058932] [0.74099315 0.32728048 0.44941068] [0.29516606 0.36252221 0.7598792 ] [0.70483394 0.63747779 0.2401208 ]] cellpar = Cell([[5.398695675767986, 0.049190515951598006, -0.11108961502361422], [-0.450809045680438, 6.094150782059497, -0.3482052140892461], [0.4961674661547275, 1.348905826281463, 5.22489474534778]]) forces = [[ 0.84515681 -0.08275365 3.17557675] [-0.84515681 0.08275365 -3.17557675] [ 2.81368574 0.30619523 2.23087674] [-2.81368574 -0.30619523 -2.23087674] [ 0.8794201 0.49750478 1.74034588] [-0.8794201 -0.49750478 -1.74034588] [-0.20915989 1.66625953 0.60693598] [ 0.20915989 -1.66625953 -0.60693598] [ 1.9341898 -0.77626924 -0.83397202] [-1.9341898 0.77626924 0.83397202] [-4.2099714 0.8347841 -3.05726548] [ 4.2099714 -0.8347841 3.05726548] [ 0.15568762 -0.9387558 -1.79293376] [-0.15568762 0.9387558 1.79293376] [ 2.00289052 -0.02052947 -1.32121472] [-2.00289052 0.02052947 1.32121472] [-1.49883723 -1.10979026 -1.51813446] [ 1.49883723 1.10979026 1.51813446] [ 2.47320669 0.75027917 -0.00739822] [-2.47320669 -0.75027917 0.00739822] [ 0.10812228 -0.65737995 2.74486524] [-0.10812228 0.65737995 -2.74486524] [-2.61221793 0.69132279 -4.39441617] [ 2.61221793 -0.69132279 4.39441617] [-2.02755688 0.02218227 -1.03600891] [ 2.02755688 -0.02218227 1.03600891] [-0.66817467 0.67085339 0.97851945] [ 0.66817467 -0.67085339 -0.97851945]] stress = [ 0.0468539 0.08622046 0.25673174 -0.02065304 0.02738378 0.0051761 ] energy per atom = -35.08106305488954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0