element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP52_156_10a8b8c_10a9b7c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7932', '21.263682', '0.028848921', '0.95188566', '0.83628609', '0.76018506', '0.68270684', '0.52884282', '0.45189268', '0.33656579', '0.25957247', '0.1442447', '0.30773292', '0.80741518', '0.23071556', '0.4230449', '0.11541171', '0.50001106', '0.73117444', '0.92306627', '3.4184515e-05', '0.65384703', '0.10577424', '0.9904266', '0.87493215', '0.72137916', '0.60581334', '0.22112045', '0.49043271', '0.37499345', '0.8460202', '0.96157297', '0.69240365', '0.57692579', '0.77009504', '0.46155818', '0.34615236', '0.19227622', '0.076928752', '0.91344237', '0.067299263', '0.18268451', '0.29813548', '0.41343788', '0.56726972', '0.64424432', '0.7966112', '0.26924654', '0.61540839', '0.038463569', '0.53842591', '0.88460449', '0.15385317', '0.38458364'] 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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 2.8848921e-02] [0.0000000e+00 0.0000000e+00 9.5188566e-01] [0.0000000e+00 0.0000000e+00 8.3628609e-01] [0.0000000e+00 0.0000000e+00 7.6018506e-01] [0.0000000e+00 0.0000000e+00 6.8270684e-01] [0.0000000e+00 0.0000000e+00 5.2884282e-01] [0.0000000e+00 0.0000000e+00 4.5189268e-01] [0.0000000e+00 0.0000000e+00 3.3656579e-01] [0.0000000e+00 0.0000000e+00 2.5957247e-01] [0.0000000e+00 0.0000000e+00 1.4424470e-01] [3.3333333e-01 6.6666667e-01 1.0577424e-01] [3.3333333e-01 6.6666667e-01 9.9042660e-01] [3.3333333e-01 6.6666667e-01 8.7493215e-01] [3.3333333e-01 6.6666667e-01 7.2137916e-01] [3.3333333e-01 6.6666667e-01 6.0581334e-01] [3.3333333e-01 6.6666667e-01 2.2112045e-01] [3.3333333e-01 6.6666667e-01 4.9043271e-01] [3.3333333e-01 6.6666667e-01 3.7499345e-01] [6.6666667e-01 3.3333333e-01 9.1344237e-01] [6.6666667e-01 3.3333333e-01 6.7299263e-02] [6.6666667e-01 3.3333333e-01 1.8268451e-01] [6.6666667e-01 3.3333333e-01 2.9813548e-01] [6.6666667e-01 3.3333333e-01 4.1343788e-01] [6.6666667e-01 3.3333333e-01 5.6726972e-01] [6.6666667e-01 3.3333333e-01 6.4424432e-01] [6.6666667e-01 3.3333333e-01 7.9661120e-01] [0.0000000e+00 0.0000000e+00 3.0773292e-01] [0.0000000e+00 0.0000000e+00 8.0741518e-01] [0.0000000e+00 0.0000000e+00 2.3071556e-01] [0.0000000e+00 0.0000000e+00 4.2304490e-01] [0.0000000e+00 0.0000000e+00 1.1541171e-01] [0.0000000e+00 0.0000000e+00 5.0001106e-01] [0.0000000e+00 0.0000000e+00 7.3117444e-01] [0.0000000e+00 0.0000000e+00 9.2306627e-01] [0.0000000e+00 0.0000000e+00 3.4184515e-05] [0.0000000e+00 0.0000000e+00 6.5384703e-01] [3.3333333e-01 6.6666667e-01 8.4602020e-01] [3.3333333e-01 6.6666667e-01 9.6157297e-01] [3.3333333e-01 6.6666667e-01 6.9240365e-01] [3.3333333e-01 6.6666667e-01 5.7692579e-01] [3.3333333e-01 6.6666667e-01 7.7009504e-01] [3.3333333e-01 6.6666667e-01 4.6155818e-01] [3.3333333e-01 6.6666667e-01 3.4615236e-01] [3.3333333e-01 6.6666667e-01 1.9227622e-01] [3.3333333e-01 6.6666667e-01 7.6928752e-02] [6.6666667e-01 3.3333333e-01 2.6924654e-01] [6.6666667e-01 3.3333333e-01 6.1540839e-01] [6.6666667e-01 3.3333333e-01 3.8463569e-02] [6.6666667e-01 3.3333333e-01 5.3842591e-01] [6.6666667e-01 3.3333333e-01 8.8460449e-01] [6.6666667e-01 3.3333333e-01 1.5385317e-01] [6.6666667e-01 3.3333333e-01 3.8458364e-01]] spacegroup = 156 cell = [[3.7932, 0, 0], [-1.8966, 3.2850075616351, 0], [0, 0, 80.6574]] ========================================= Step Time Energy fmax BFGS: 0 12:05:39 -151.282282 3.264358 BFGS: 1 12:05:39 -151.739571 3.256159 BFGS: 2 12:05:39 -152.229810 3.246573 BFGS: 3 12:05:39 -152.720131 3.237015 BFGS: 4 12:05:39 -153.210638 3.227365 BFGS: 5 12:05:39 -153.701405 3.217525 BFGS: 6 12:05:39 -154.192485 3.207418 BFGS: 7 12:05:39 -154.683911 3.196977 BFGS: 8 12:05:39 -155.175705 3.186188 BFGS: 9 12:05:39 -155.667882 3.175137 BFGS: 10 12:05:39 -156.160362 3.163400 BFGS: 11 12:05:39 -156.653135 3.151381 BFGS: 12 12:05:39 -157.146153 3.138620 BFGS: 13 12:05:40 -157.639403 3.125305 BFGS: 14 12:05:40 -158.132868 3.111422 BFGS: 15 12:05:40 -158.627846 3.097956 BFGS: 16 12:05:40 -159.125978 3.095995 BFGS: 17 12:05:40 -159.624077 3.083478 BFGS: 18 12:05:40 -160.128936 3.069676 BFGS: 19 12:05:40 -160.635329 3.053223 BFGS: 20 12:05:40 -161.137059 3.037205 BFGS: 21 12:05:40 -161.672239 3.021848 BFGS: 22 12:05:40 -162.225455 3.006335 BFGS: 23 12:05:40 -162.819598 2.990999 BFGS: 24 12:05:40 -163.432330 3.037562 BFGS: 25 12:05:40 -164.015366 3.235905 BFGS: 26 12:05:40 -164.566286 3.380076 BFGS: 27 12:05:40 -165.055901 3.432790 BFGS: 28 12:05:41 -165.525743 3.460765 BFGS: 29 12:05:41 -165.987805 3.480275 BFGS: 30 12:05:41 -166.446084 3.497135 BFGS: 31 12:05:41 -166.901054 3.512688 BFGS: 32 12:05:41 -167.352820 3.527700 BFGS: 33 12:05:42 -167.801390 3.542693 BFGS: 34 12:05:42 -168.246701 3.558047 BFGS: 35 12:05:42 -168.688815 3.574185 BFGS: 36 12:05:42 -169.127727 3.591409 BFGS: 37 12:05:42 -169.563586 3.610147 BFGS: 38 12:05:42 -169.996537 3.630744 BFGS: 39 12:05:43 -170.426716 3.653483 BFGS: 40 12:05:43 -170.854391 3.678745 BFGS: 41 12:05:43 -171.279945 3.706945 BFGS: 42 12:05:43 -171.703578 3.738274 BFGS: 43 12:05:44 -172.125528 3.772919 BFGS: 44 12:05:44 -172.546030 3.811032 BFGS: 45 12:05:44 -172.965310 3.852730 BFGS: 46 12:05:44 -173.383588 3.898103 BFGS: 47 12:05:45 -173.801017 3.947180 BFGS: 48 12:05:45 -174.217849 4.000039 BFGS: 49 12:05:45 -174.633744 4.056485 BFGS: 50 12:05:45 -175.050062 4.117152 BFGS: 51 12:05:45 -175.466459 4.181779 BFGS: 52 12:05:45 -175.883250 4.250443 BFGS: 53 12:05:45 -176.300384 4.323032 BFGS: 54 12:05:45 -176.717906 4.399564 BFGS: 55 12:05:45 -177.137486 4.480363 BFGS: 56 12:05:45 -177.558596 4.565088 BFGS: 57 12:05:45 -177.981697 4.666855 BFGS: 58 12:05:45 -178.404907 4.758738 BFGS: 59 12:05:46 -178.833880 4.853549 BFGS: 60 12:05:46 -179.265880 4.950581 BFGS: 61 12:05:46 -179.701906 5.048656 BFGS: 62 12:05:46 -180.141819 5.146485 BFGS: 63 12:05:46 -180.587807 5.240688 BFGS: 64 12:05:46 -181.041510 5.327377 BFGS: 65 12:05:46 -181.505323 5.400162 BFGS: 66 12:05:46 -181.982639 5.449357 BFGS: 67 12:05:46 -182.479821 5.457846 BFGS: 68 12:05:47 -183.004931 5.398754 BFGS: 69 12:05:47 -183.567749 5.229986 BFGS: 70 12:05:47 -184.144382 4.909908 BFGS: 71 12:05:47 -184.704477 4.420451 BFGS: 72 12:05:48 -185.212537 3.796236 BFGS: 73 12:05:48 -185.642345 3.080010 BFGS: 74 12:05:48 -185.983588 2.305946 BFGS: 75 12:05:48 -186.242653 1.522058 BFGS: 76 12:05:49 -186.441375 1.352633 BFGS: 77 12:05:49 -186.606531 1.546306 BFGS: 78 12:05:49 -186.757351 2.102619 BFGS: 79 12:05:49 -186.902958 2.407026 BFGS: 80 12:05:49 -187.045005 2.473674 BFGS: 81 12:05:50 -187.179213 2.276641 BFGS: 82 12:05:50 -187.296340 1.763741 BFGS: 83 12:05:50 -187.389988 0.930095 BFGS: 84 12:05:50 -187.474745 1.629881 BFGS: 85 12:05:50 -187.579432 2.196865 BFGS: 86 12:05:51 -187.700278 2.342624 BFGS: 87 12:05:51 -187.831219 2.280179 BFGS: 88 12:05:51 -187.968855 2.530768 BFGS: 89 12:05:51 -188.106209 3.228249 BFGS: 90 12:05:52 -188.258242 3.915646 BFGS: 91 12:05:52 -188.423967 4.546556 BFGS: 92 12:05:52 -188.594972 5.037871 BFGS: 93 12:05:52 -188.776377 5.354891 BFGS: 94 12:05:52 -188.957057 5.414472 BFGS: 95 12:05:52 -189.140568 5.176993 BFGS: 96 12:05:53 -189.331471 4.607283 BFGS: 97 12:05:53 -189.532487 3.742355 BFGS: 98 12:05:53 -189.718794 2.842643 BFGS: 99 12:05:53 -189.901018 1.985093 BFGS: 100 12:05:53 -190.077312 2.035599 BFGS: 101 12:05:53 -190.265821 3.251909 BFGS: 102 12:05:53 -190.437921 4.472031 BFGS: 103 12:05:54 -190.596762 5.680810 BFGS: 104 12:05:54 -190.754447 6.879151 BFGS: 105 12:05:54 -190.918890 8.052943 BFGS: 106 12:05:54 -191.096555 9.178664 BFGS: 107 12:05:54 -191.284442 10.191089 BFGS: 108 12:05:54 -191.483014 11.058634 BFGS: 109 12:05:55 -191.700131 11.795326 BFGS: 110 12:05:55 -191.946712 12.439447 BFGS: 111 12:05:55 -192.235609 13.007516 BFGS: 112 12:05:55 -192.580041 13.532174 BFGS: 113 12:05:55 -192.991054 14.030496 BFGS: 114 12:05:55 -193.478281 14.515337 BFGS: 115 12:05:56 -194.048907 14.990400 BFGS: 116 12:05:56 -194.705821 15.457689 BFGS: 117 12:05:56 -195.446108 15.899671 BFGS: 118 12:05:56 -196.262114 16.310260 BFGS: 119 12:05:56 -197.140884 16.676718 BFGS: 120 12:05:56 -198.066574 16.972123 BFGS: 121 12:05:57 -199.021205 17.179742 BFGS: 122 12:05:57 -199.974236 17.251831 BFGS: 123 12:05:57 -200.942049 17.227615 BFGS: 124 12:05:57 -201.908589 17.066145 BFGS: 125 12:05:57 -202.859139 16.734436 BFGS: 126 12:05:57 -203.779308 16.208511 BFGS: 127 12:05:57 -204.655180 15.478006 BFGS: 128 12:05:58 -205.473050 14.550711 BFGS: 129 12:05:58 -206.219757 13.455315 BFGS: 130 12:05:58 -206.882291 12.238975 BFGS: 131 12:05:58 -207.452181 10.958408 BFGS: 132 12:05:58 -207.936655 9.664359 BFGS: 133 12:05:59 -208.372450 8.393985 BFGS: 134 12:05:59 -208.808644 7.384492 BFGS: 135 12:05:59 -209.272473 7.759817 BFGS: 136 12:05:59 -209.749469 7.891493 BFGS: 137 12:05:59 -210.187374 7.906813 BFGS: 138 12:06:00 -210.602666 7.854002 BFGS: 139 12:06:00 -211.005057 7.726185 BFGS: 140 12:06:00 -211.398730 7.500854 BFGS: 141 12:06:00 -211.783254 7.164184 BFGS: 142 12:06:01 -212.159498 6.717464 BFGS: 143 12:06:01 -212.532240 6.182024 BFGS: 144 12:06:01 -212.910806 5.564790 BFGS: 145 12:06:01 -213.305678 4.843005 BFGS: 146 12:06:01 -213.723361 4.882118 BFGS: 147 12:06:02 -214.164790 5.896953 BFGS: 148 12:06:02 -214.628646 6.975542 BFGS: 149 12:06:02 -215.114140 8.051168 BFGS: 150 12:06:02 -215.611916 9.036726 BFGS: 151 12:06:03 -216.099088 9.832369 BFGS: 152 12:06:03 -216.599259 10.415706 BFGS: 153 12:06:03 -217.142290 11.018601 BFGS: 154 12:06:03 -217.745589 11.464598 BFGS: 155 12:06:03 -218.426952 12.584812 BFGS: 156 12:06:04 -219.156304 13.470305 BFGS: 157 12:06:04 -219.856828 14.916118 BFGS: 158 12:06:04 -220.672432 15.052734 BFGS: 159 12:06:04 -221.481568 15.471207 BFGS: 160 12:06:05 -222.391181 15.310650 BFGS: 161 12:06:05 -223.330843 14.954347 BFGS: 162 12:06:05 -224.297060 14.337947 BFGS: 163 12:06:05 -225.258799 13.593869 BFGS: 164 12:06:06 -226.219453 12.712981 BFGS: 165 12:06:06 -227.184040 11.772890 BFGS: 166 12:06:06 -228.165415 10.736469 BFGS: 167 12:06:06 -229.181663 9.679578 BFGS: 168 12:06:06 -230.248064 8.551579 BFGS: 169 12:06:07 -231.217571 7.565471 BFGS: 170 12:06:07 -232.110757 6.643327 BFGS: 171 12:06:07 -232.939368 5.753484 BFGS: 172 12:06:07 -233.712499 4.818791 BFGS: 173 12:06:07 -234.441272 3.789420 BFGS: 174 12:06:08 -235.145892 4.256687 BFGS: 175 12:06:08 -235.714225 4.740056 BFGS: 176 12:06:08 -236.216147 4.841864 BFGS: 177 12:06:08 -236.693199 4.627246 BFGS: 178 12:06:09 -237.160207 4.177916 BFGS: 179 12:06:09 -237.618362 3.559653 BFGS: 180 12:06:09 -238.052420 2.847757 BFGS: 181 12:06:09 -238.422282 2.949847 BFGS: 182 12:06:09 -238.740351 3.250775 BFGS: 183 12:06:09 -239.019059 3.453029 BFGS: 184 12:06:09 -239.267840 3.574805 BFGS: 185 12:06:10 -239.494889 3.631126 BFGS: 186 12:06:10 -239.705326 3.636474 BFGS: 187 12:06:10 -239.904108 3.601886 BFGS: 188 12:06:10 -240.093443 3.536888 BFGS: 189 12:06:10 -240.275510 3.444793 BFGS: 190 12:06:10 -240.451495 3.331531 BFGS: 191 12:06:11 -240.622087 3.202062 BFGS: 192 12:06:11 -240.787688 3.058564 BFGS: 193 12:06:11 -240.948560 2.904118 BFGS: 194 12:06:11 -241.104987 2.741332 BFGS: 195 12:06:11 -241.256775 2.571773 BFGS: 196 12:06:11 -241.404612 2.398493 BFGS: 197 12:06:12 -241.548224 2.220657 BFGS: 198 12:06:12 -241.687802 2.285297 BFGS: 199 12:06:12 -241.823436 2.334824 BFGS: 200 12:06:12 -241.955333 2.367598 BFGS: 201 12:06:12 -242.083442 2.385209 BFGS: 202 12:06:12 -242.208124 2.388614 BFGS: 203 12:06:13 -242.329641 2.378643 BFGS: 204 12:06:13 -242.448129 2.356529 BFGS: 205 12:06:13 -242.563748 2.323060 BFGS: 206 12:06:13 -242.676666 2.279297 BFGS: 207 12:06:13 -242.787038 2.225892 BFGS: 208 12:06:13 -242.894905 2.163705 BFGS: 209 12:06:14 -243.000650 2.093697 BFGS: 210 12:06:14 -243.103802 2.014487 BFGS: 211 12:06:14 -243.205069 1.931015 BFGS: 212 12:06:14 -243.304448 1.842351 BFGS: 213 12:06:14 -243.401941 1.748134 BFGS: 214 12:06:14 -243.497926 1.649759 BFGS: 215 12:06:15 -243.592458 1.547211 BFGS: 216 12:06:15 -243.685363 1.440477 BFGS: 217 12:06:15 -243.777097 1.330494 BFGS: 218 12:06:15 -243.867995 1.228978 BFGS: 219 12:06:15 -243.957505 1.272175 BFGS: 220 12:06:15 -244.045625 1.389838 BFGS: 221 12:06:16 -244.132677 1.504094 BFGS: 222 12:06:16 -244.218652 1.614691 BFGS: 223 12:06:16 -244.303582 1.721898 BFGS: 224 12:06:16 -244.387578 1.825867 BFGS: 225 12:06:16 -244.470699 1.926803 BFGS: 226 12:06:17 -244.553063 2.024380 BFGS: 227 12:06:17 -244.634442 2.119305 BFGS: 228 12:06:17 -244.715079 2.210928 BFGS: 229 12:06:17 -244.795001 2.299638 BFGS: 230 12:06:17 -244.874250 2.385040 BFGS: 231 12:06:17 -244.952785 2.468072 BFGS: 232 12:06:18 -245.030702 2.548621 BFGS: 233 12:06:18 -245.108083 2.626319 BFGS: 234 12:06:18 -245.185010 2.702142 BFGS: 235 12:06:18 -245.261254 2.775429 BFGS: 236 12:06:18 -245.336925 2.845996 BFGS: 237 12:06:19 -245.412143 2.913656 BFGS: 238 12:06:19 -245.487042 2.978990 BFGS: 239 12:06:19 -245.561569 3.041527 BFGS: 240 12:06:19 -245.635728 3.101568 BFGS: 241 12:06:20 -245.709578 3.159144 BFGS: 242 12:06:20 -245.783091 3.214326 BFGS: 243 12:06:20 -245.856370 3.267269 BFGS: 244 12:06:20 -245.929433 3.316426 BFGS: 245 12:06:20 -246.002223 3.364183 BFGS: 246 12:06:21 -246.074836 3.410342 BFGS: 247 12:06:21 -246.147237 3.454855 BFGS: 248 12:06:21 -246.219492 3.497097 BFGS: 249 12:06:21 -246.291638 3.537655 BFGS: 250 12:06:22 -246.363690 3.575837 BFGS: 251 12:06:22 -246.435664 3.612500 BFGS: 252 12:06:22 -246.507602 3.646726 BFGS: 253 12:06:22 -246.579481 3.678326 BFGS: 254 12:06:23 -246.651301 3.708486 BFGS: 255 12:06:23 -246.723068 3.737773 BFGS: 256 12:06:23 -246.794834 3.764722 BFGS: 257 12:06:24 -246.866611 3.790587 BFGS: 258 12:06:24 -246.938400 3.814099 BFGS: 259 12:06:24 -247.010216 3.836544 BFGS: 260 12:06:24 -247.081938 3.857177 BFGS: 261 12:06:25 -247.153729 3.876413 BFGS: 262 12:06:25 -247.225559 3.893721 BFGS: 263 12:06:25 -247.297576 3.910499 BFGS: 264 12:06:25 -247.369607 3.925612 BFGS: 265 12:06:26 -247.441682 3.939263 BFGS: 266 12:06:26 -247.513736 3.951324 BFGS: 267 12:06:26 -247.585820 3.962404 BFGS: 268 12:06:26 -247.657983 4.029731 BFGS: 269 12:06:27 -247.730221 4.097663 BFGS: 270 12:06:27 -247.802364 4.166536 BFGS: 271 12:06:27 -247.874583 4.232382 BFGS: 272 12:06:28 -247.946952 4.300241 BFGS: 273 12:06:28 -248.019936 4.331017 BFGS: 274 12:06:28 -248.092982 4.378709 BFGS: 275 12:06:28 -248.166967 4.427124 BFGS: 276 12:06:29 -248.241774 4.476026 BFGS: 277 12:06:29 -248.317841 4.519700 BFGS: 278 12:06:29 -248.395217 4.559741 BFGS: 279 12:06:29 -248.474487 4.595574 BFGS: 280 12:06:30 -248.556002 4.625880 BFGS: 281 12:06:30 -248.639444 4.652446 BFGS: 282 12:06:30 -248.724971 4.675856 BFGS: 283 12:06:30 -248.812705 4.696001 BFGS: 284 12:06:30 -248.902905 4.713290 BFGS: 285 12:06:31 -248.995734 4.727243 BFGS: 286 12:06:31 -249.091353 4.739463 BFGS: 287 12:06:31 -249.190492 4.739045 BFGS: 288 12:06:31 -249.292734 4.746921 BFGS: 289 12:06:31 -249.398395 4.764628 BFGS: 290 12:06:31 -249.507510 4.755722 BFGS: 291 12:06:32 -249.619870 4.756267 BFGS: 292 12:06:32 -249.735755 4.761322 BFGS: 293 12:06:32 -249.855453 4.758632 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48.221795 BFGS: 806 12:08:30 -586.403940 47.841010 BFGS: 807 12:08:30 -586.680426 47.469417 BFGS: 808 12:08:30 -586.954720 47.091658 BFGS: 809 12:08:31 -587.226621 46.721212 BFGS: 810 12:08:31 -587.496364 46.347050 BFGS: 811 12:08:31 -587.763708 45.978513 BFGS: 812 12:08:31 -588.028931 45.607572 BFGS: 813 12:08:32 -588.291753 45.241168 BFGS: 814 12:08:32 -588.552489 44.873541 BFGS: 815 12:08:32 -588.810831 44.509528 BFGS: 816 12:08:32 -589.067116 44.144654 BFGS: 817 12:08:33 -589.321009 43.783544 BFGS: 818 12:08:33 -589.572875 43.416941 BFGS: 819 12:08:33 -589.822308 43.062944 BFGS: 820 12:08:33 -590.069755 42.703497 BFGS: 821 12:08:34 -590.314882 42.347760 BFGS: 822 12:08:34 -590.557987 41.993663 BFGS: 823 12:08:34 -590.798799 41.639651 BFGS: 824 12:08:34 -591.037602 41.288859 BFGS: 825 12:08:35 -591.274161 40.940303 BFGS: 826 12:08:35 -591.508700 40.593459 BFGS: 827 12:08:35 -591.741029 40.246622 BFGS: 828 12:08:35 -591.971347 39.900100 BFGS: 829 12:08:36 -592.199491 39.555342 BFGS: 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BFGS: 952 12:09:08 -607.484398 8.410199 BFGS: 953 12:09:08 -607.529089 8.253844 BFGS: 954 12:09:08 -607.572847 8.076941 BFGS: 955 12:09:09 -607.615717 7.923432 BFGS: 956 12:09:09 -607.657668 7.752606 BFGS: 957 12:09:09 -607.698735 7.599932 BFGS: 958 12:09:10 -607.738904 7.428978 BFGS: 959 12:09:10 -607.778223 7.278256 BFGS: 960 12:09:10 -607.816700 7.134541 BFGS: 961 12:09:10 -607.854353 6.975707 BFGS: 962 12:09:11 -607.891151 6.817724 BFGS: 963 12:09:11 -607.927099 6.664551 BFGS: 964 12:09:11 -607.962213 6.512047 BFGS: 965 12:09:12 -607.996495 6.360358 BFGS: 966 12:09:12 -608.029957 6.207580 BFGS: 967 12:09:12 -608.062598 6.061056 BFGS: 968 12:09:12 -608.094429 5.909559 BFGS: 969 12:09:13 -608.125458 5.762890 BFGS: 970 12:09:13 -608.155693 5.621227 BFGS: 971 12:09:13 -608.185159 5.474166 BFGS: 972 12:09:14 -608.213842 5.330114 BFGS: 973 12:09:14 -608.241754 5.186372 BFGS: 974 12:09:14 -608.268897 5.045309 BFGS: 975 12:09:14 -608.295282 4.903505 BFGS: 976 12:09:15 -608.320914 4.764723 BFGS: 977 12:09:15 -608.345802 4.625362 BFGS: 978 12:09:15 -608.369952 4.488880 BFGS: 979 12:09:16 -608.393372 4.351893 BFGS: 980 12:09:16 -608.416068 4.217704 BFGS: 981 12:09:16 -608.438048 4.083049 BFGS: 982 12:09:16 -608.459318 3.951147 BFGS: 983 12:09:17 -608.479892 3.818790 BFGS: 984 12:09:17 -608.499765 3.687167 BFGS: 985 12:09:17 -608.518991 3.558222 BFGS: 986 12:09:18 -608.537547 3.448477 BFGS: 987 12:09:18 -608.555430 3.309567 BFGS: 988 12:09:18 -608.572649 3.193738 BFGS: 989 12:09:18 -608.589209 3.060576 BFGS: 990 12:09:18 -608.605119 2.944930 BFGS: 991 12:09:18 -608.620385 2.815128 BFGS: 992 12:09:18 -608.635012 2.700866 BFGS: 993 12:09:19 -608.649011 2.573834 BFGS: 994 12:09:19 -608.662385 2.461340 BFGS: 995 12:09:19 -608.675144 2.336812 BFGS: 996 12:09:19 -608.687291 2.226298 BFGS: 997 12:09:19 -608.698839 2.104096 BFGS: 998 12:09:19 -608.709789 1.995721 BFGS: 999 12:09:19 -608.720154 1.875702 BFGS: 1000 12:09:19 -608.729935 1.769594 BFGS: 1001 12:09:19 -608.739146 1.651637 BFGS: 1002 12:09:19 -608.747787 1.548063 BFGS: 1003 12:09:20 -608.755873 1.432019 BFGS: 1004 12:09:20 -608.763408 1.330778 BFGS: 1005 12:09:20 -608.770404 1.219439 BFGS: 1006 12:09:20 -608.776860 1.118808 BFGS: 1007 12:09:20 -608.782791 1.007892 BFGS: 1008 12:09:20 -608.788198 0.910526 BFGS: 1009 12:09:20 -608.793096 0.801156 BFGS: 1010 12:09:20 -608.797486 0.706643 BFGS: 1011 12:09:21 -608.801387 0.599067 BFGS: 1012 12:09:21 -608.804798 0.507003 BFGS: 1013 12:09:21 -608.807739 0.401680 BFGS: 1014 12:09:22 -608.810213 0.324059 BFGS: 1015 12:09:22 -608.812244 0.292632 BFGS: 1016 12:09:22 -608.813852 0.260187 BFGS: 1017 12:09:22 -608.815067 0.278264 BFGS: 1018 12:09:23 -608.815913 0.291761 BFGS: 1019 12:09:23 -608.816482 0.296615 BFGS: 1020 12:09:23 -608.816890 0.289779 BFGS: 1021 12:09:23 -608.817735 0.314231 BFGS: 1022 12:09:24 -608.819214 0.385777 BFGS: 1023 12:09:24 -608.821526 0.400497 BFGS: 1024 12:09:24 -608.823394 0.337575 BFGS: 1025 12:09:24 -608.824454 0.379694 BFGS: 1026 12:09:25 -608.825224 0.416186 BFGS: 1027 12:09:25 -608.825869 0.406115 BFGS: 1028 12:09:25 -608.827267 0.442379 BFGS: 1029 12:09:26 -608.829211 0.663628 BFGS: 1030 12:09:26 -608.831609 0.563824 BFGS: 1031 12:09:26 -608.833409 0.554420 BFGS: 1032 12:09:27 -608.835127 0.436400 BFGS: 1033 12:09:27 -608.837295 0.313325 BFGS: 1034 12:09:27 -608.840572 0.282176 BFGS: 1035 12:09:27 -608.845887 0.609134 BFGS: 1036 12:09:28 -608.851913 0.957467 BFGS: 1037 12:09:28 -608.859519 1.265580 BFGS: 1038 12:09:28 -608.868100 1.520445 BFGS: 1039 12:09:29 -608.877064 1.753843 BFGS: 1040 12:09:29 -608.886791 2.127761 BFGS: 1041 12:09:29 -608.896564 2.534072 BFGS: 1042 12:09:29 -608.906932 2.968422 BFGS: 1043 12:09:29 -608.920585 3.447930 BFGS: 1044 12:09:30 -608.935191 3.939313 BFGS: 1045 12:09:30 -608.952951 4.451432 BFGS: 1046 12:09:30 -608.974747 4.958701 BFGS: 1047 12:09:30 -609.003087 5.449245 BFGS: 1048 12:09:31 -609.039719 5.895480 BFGS: 1049 12:09:31 -609.087975 6.299396 BFGS: 1050 12:09:31 -609.153480 6.645556 BFGS: 1051 12:09:31 -609.240225 6.937968 BFGS: 1052 12:09:32 -609.354828 7.177601 BFGS: 1053 12:09:32 -609.505683 7.356147 BFGS: 1054 12:09:32 -609.703628 7.466038 BFGS: 1055 12:09:33 -609.961810 7.494910 BFGS: 1056 12:09:33 -610.298826 7.423672 BFGS: 1057 12:09:33 -610.739268 7.223554 BFGS: 1058 12:09:33 -611.303014 6.870312 BFGS: 1059 12:09:34 -611.976045 6.332336 BFGS: 1060 12:09:34 -612.537778 5.770077 BFGS: 1061 12:09:34 -612.819101 5.235978 BFGS: 1062 12:09:35 -612.968190 4.750274 BFGS: 1063 12:09:35 -613.102310 4.167526 BFGS: 1064 12:09:35 -613.223919 3.814925 BFGS: 1065 12:09:35 -613.328317 3.682401 BFGS: 1066 12:09:36 -613.421980 3.519689 BFGS: 1067 12:09:36 -613.505978 3.386186 BFGS: 1068 12:09:36 -613.583117 3.225736 BFGS: 1069 12:09:37 -613.652640 3.083308 BFGS: 1070 12:09:37 -613.717420 2.914899 BFGS: 1071 12:09:37 -613.776534 2.753686 BFGS: 1072 12:09:37 -613.831987 2.551256 BFGS: 1073 12:09:38 -613.882740 2.351231 BFGS: 1074 12:09:38 -613.931601 2.112658 BFGS: 1075 12:09:38 -613.976450 1.868452 BFGS: 1076 12:09:38 -614.019648 1.593750 BFGS: 1077 12:09:38 -614.058174 1.324741 BFGS: 1078 12:09:39 -614.094564 1.054165 BFGS: 1079 12:09:39 -614.124069 0.937776 BFGS: 1080 12:09:39 -614.149283 0.852177 BFGS: 1081 12:09:39 -614.164487 0.725133 BFGS: 1082 12:09:40 -614.173047 0.828479 BFGS: 1083 12:09:40 -614.177335 0.802515 BFGS: 1084 12:09:40 -614.185566 0.699435 BFGS: 1085 12:09:40 -614.191950 0.730339 BFGS: 1086 12:09:40 -614.195072 0.688969 BFGS: 1087 12:09:41 -614.198145 0.615718 BFGS: 1088 12:09:41 -614.200274 0.560208 BFGS: 1089 12:09:41 -614.201753 0.600517 BFGS: 1090 12:09:41 -614.202883 0.747777 BFGS: 1091 12:09:42 -614.203818 0.885840 BFGS: 1092 12:09:42 -614.204729 1.002849 BFGS: 1093 12:09:42 -614.205389 1.039854 BFGS: 1094 12:09:42 -614.205910 1.006743 BFGS: 1095 12:09:43 -614.206348 0.930881 BFGS: 1096 12:09:43 -614.206794 0.819185 BFGS: 1097 12:09:43 -614.207216 0.712493 BFGS: 1098 12:09:44 -614.207541 0.656274 BFGS: 1099 12:09:44 -614.207785 0.645660 BFGS: 1100 12:09:44 -614.207997 0.658396 BFGS: 1101 12:09:44 -614.208253 0.684267 BFGS: 1102 12:09:45 -614.208556 0.720974 BFGS: 1103 12:09:45 -614.208968 0.771363 BFGS: 1104 12:09:45 -614.209295 0.806367 BFGS: 1105 12:09:45 -614.209645 0.829028 BFGS: 1106 12:09:45 -614.209935 0.837399 BFGS: 1107 12:09:46 -614.210464 0.837265 BFGS: 1108 12:09:46 -614.211109 0.838025 BFGS: 1109 12:09:46 -614.212246 0.827601 BFGS: 1110 12:09:47 -614.213538 0.865800 BFGS: 1111 12:09:47 -614.215358 0.832354 BFGS: 1112 12:09:47 -614.217686 0.772082 BFGS: 1113 12:09:48 -614.220771 0.786985 BFGS: 1114 12:09:48 -614.223943 0.779356 BFGS: 1115 12:09:48 -614.226727 0.719564 BFGS: 1116 12:09:48 -614.229126 0.640191 BFGS: 1117 12:09:49 -614.231695 0.510119 BFGS: 1118 12:09:49 -614.234557 0.394532 BFGS: 1119 12:09:49 -614.236980 0.531171 BFGS: 1120 12:09:49 -614.238369 0.499560 BFGS: 1121 12:09:50 -614.239103 0.319631 BFGS: 1122 12:09:50 -614.239530 0.114241 BFGS: 1123 12:09:50 -614.239731 0.063826 BFGS: 1124 12:09:50 -614.239784 0.050216 BFGS: 1125 12:09:51 -614.239793 0.034116 BFGS: 1126 12:09:51 -614.239797 0.025824 BFGS: 1127 12:09:51 -614.239799 0.022676 BFGS: 1128 12:09:51 -614.239800 0.023811 BFGS: 1129 12:09:52 -614.239800 0.024582 BFGS: 1130 12:09:52 -614.239801 0.025244 BFGS: 1131 12:09:52 -614.239803 0.022989 BFGS: 1132 12:09:53 -614.239804 0.025177 BFGS: 1133 12:09:53 -614.239806 0.031545 BFGS: 1134 12:09:53 -614.239810 0.038199 BFGS: 1135 12:09:53 -614.239817 0.046900 BFGS: 1136 12:09:54 -614.239833 0.057692 BFGS: 1137 12:09:54 -614.239871 0.075470 BFGS: 1138 12:09:54 -614.239967 0.108996 BFGS: 1139 12:09:55 -614.240219 0.177302 BFGS: 1140 12:09:55 -614.240668 0.259169 BFGS: 1141 12:09:55 -614.241362 0.321121 BFGS: 1142 12:09:55 -614.242617 0.376749 BFGS: 1143 12:09:55 -614.243890 0.428137 BFGS: 1144 12:09:56 -614.245281 0.467431 BFGS: 1145 12:09:56 -614.246884 0.493307 BFGS: 1146 12:09:56 -614.248935 0.505088 BFGS: 1147 12:09:57 -614.251190 0.509274 BFGS: 1148 12:09:57 -614.253669 0.507558 BFGS: 1149 12:09:57 -614.256438 0.500833 BFGS: 1150 12:09:58 -614.259624 0.490408 BFGS: 1151 12:09:58 -614.263169 0.475091 BFGS: 1152 12:09:58 -614.267012 0.457336 BFGS: 1153 12:09:59 -614.271154 0.437425 BFGS: 1154 12:09:59 -614.275590 0.416006 BFGS: 1155 12:09:59 -614.280340 0.393132 BFGS: 1156 12:09:59 -614.285427 0.370041 BFGS: 1157 12:10:00 -614.290880 0.368842 BFGS: 1158 12:10:00 -614.296732 0.368494 BFGS: 1159 12:10:00 -614.303057 0.369232 BFGS: 1160 12:10:00 -614.309965 0.374312 BFGS: 1161 12:10:01 -614.317967 0.379101 BFGS: 1162 12:10:01 -614.326791 0.400470 BFGS: 1163 12:10:01 -614.336428 0.414991 BFGS: 1164 12:10:02 -614.347013 0.429136 BFGS: 1165 12:10:02 -614.359380 0.459897 BFGS: 1166 12:10:02 -614.372969 0.482303 BFGS: 1167 12:10:02 -614.387906 0.508062 BFGS: 1168 12:10:03 -614.405377 0.552194 BFGS: 1169 12:10:03 -614.425263 0.615258 BFGS: 1170 12:10:03 -614.447567 0.672718 BFGS: 1171 12:10:03 -614.472458 0.734574 BFGS: 1172 12:10:04 -614.500394 0.798305 BFGS: 1173 12:10:04 -614.531961 0.866162 BFGS: 1174 12:10:04 -614.567956 0.938003 BFGS: 1175 12:10:04 -614.610217 1.015221 BFGS: 1176 12:10:05 -614.659637 1.097529 BFGS: 1177 12:10:05 -614.717095 1.187243 BFGS: 1178 12:10:05 -614.784251 1.276916 BFGS: 1179 12:10:06 -614.863606 1.378556 BFGS: 1180 12:10:06 -614.957927 1.482221 BFGS: 1181 12:10:06 -615.069894 1.598703 BFGS: 1182 12:10:07 -615.203715 1.792715 BFGS: 1183 12:10:07 -615.365028 2.069447 BFGS: 1184 12:10:07 -615.560068 2.422155 BFGS: 1185 12:10:08 -615.795290 2.849530 BFGS: 1186 12:10:08 -616.080758 3.367562 BFGS: 1187 12:10:08 -616.424688 3.935277 BFGS: 1188 12:10:09 -616.834596 4.459784 BFGS: 1189 12:10:09 -617.303312 4.603807 BFGS: 1190 12:10:09 -617.783639 3.490469 BFGS: 1191 12:10:09 -618.108299 3.307772 BFGS: 1192 12:10:10 -618.267423 3.002882 BFGS: 1193 12:10:10 -618.400611 2.852868 BFGS: 1194 12:10:10 -618.520410 2.854906 BFGS: 1195 12:10:10 -618.627384 2.826654 BFGS: 1196 12:10:11 -618.723617 2.774778 BFGS: 1197 12:10:11 -618.810380 2.737709 BFGS: 1198 12:10:11 -618.888826 2.698839 BFGS: 1199 12:10:11 -618.959744 2.654305 BFGS: 1200 12:10:12 -619.024869 2.606152 BFGS: 1201 12:10:12 -619.084674 2.556710 BFGS: 1202 12:10:12 -619.139744 2.507348 BFGS: 1203 12:10:13 -619.190481 2.456667 BFGS: 1204 12:10:13 -619.237434 2.400467 BFGS: 1205 12:10:13 -619.281160 2.343351 BFGS: 1206 12:10:13 -619.321949 2.284025 BFGS: 1207 12:10:14 -619.360081 2.222758 BFGS: 1208 12:10:14 -619.395678 2.159602 BFGS: 1209 12:10:14 -619.428932 2.094530 BFGS: 1210 12:10:14 -619.459995 2.027697 BFGS: 1211 12:10:14 -619.488994 1.959376 BFGS: 1212 12:10:14 -619.516069 1.889153 BFGS: 1213 12:10:14 -619.541517 1.820314 BFGS: 1214 12:10:15 -619.565138 1.745810 BFGS: 1215 12:10:15 -619.587083 1.670045 BFGS: 1216 12:10:15 -619.607416 1.593987 BFGS: 1217 12:10:15 -619.626233 1.516294 BFGS: 1218 12:10:15 -619.643662 1.438260 BFGS: 1219 12:10:16 -619.659665 1.356681 BFGS: 1220 12:10:16 -619.674323 1.275986 BFGS: 1221 12:10:16 -619.687750 1.193868 BFGS: 1222 12:10:16 -619.699881 1.110398 BFGS: 1223 12:10:16 -619.710792 1.025327 BFGS: 1224 12:10:16 -619.720528 0.939944 BFGS: 1225 12:10:16 -619.729136 0.853257 BFGS: 1226 12:10:17 -619.736651 0.765812 BFGS: 1227 12:10:17 -619.743113 0.677213 BFGS: 1228 12:10:17 -619.748557 0.587684 BFGS: 1229 12:10:17 -619.753015 0.496985 BFGS: 1230 12:10:17 -619.756536 0.412982 BFGS: 1231 12:10:18 -619.759133 0.337048 BFGS: 1232 12:10:18 -619.760879 0.254304 BFGS: 1233 12:10:18 -619.761806 0.164569 BFGS: 1234 12:10:18 -619.762024 0.098163 BFGS: 1235 12:10:19 -619.762088 0.075233 BFGS: 1236 12:10:19 -619.762230 0.018674 BFGS: 1237 12:10:19 -619.762252 0.007008 BFGS: 1238 12:10:20 -619.762255 0.004683 BFGS: 1239 12:10:20 -619.762255 0.001738 BFGS: 1240 12:10:20 -619.762255 0.000611 BFGS: 1241 12:10:20 -619.762255 0.000260 BFGS: 1242 12:10:21 -619.762255 0.000063 BFGS: 1243 12:10:21 -619.762255 0.000032 BFGS: 1244 12:10:21 -619.762255 0.000008 BFGS: 1245 12:10:22 -619.762255 0.000004 BFGS: 1246 12:10:22 -619.762255 0.000001 BFGS: 1247 12:10:22 -619.762255 0.000000 BFGS: 1248 12:10:23 -619.762255 0.000000 BFGS: 1249 12:10:23 -619.762255 0.000000 BFGS: 1250 12:10:23 -619.762255 0.000000 BFGS: 1251 12:10:23 -619.762255 0.000000 BFGS: 1252 12:10:24 -619.762255 0.000000 BFGS: 1253 12:10:24 -619.762255 0.000000 Minimization converged after 1253 steps. Maximum force component: 3.917847390884658e-09 eV/Angstrom Maximum stress component: 9.914828623671964e-12 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.42858928e-29 3.38303981e-29 7.42916187e-02] [2.70643185e-28 5.41286369e-28 1.95675300e-02] [2.05862750e-28 3.81676286e-28 7.51844205e-01] [1.68409104e-28 3.60857580e-28 7.10794640e-01] [1.46660672e-28 3.05341029e-28 6.48806100e-01] [8.55991409e-29 2.01247496e-28 5.39353506e-01] [1.00408005e-28 2.42884909e-28 4.84619064e-01] [1.10103375e-28 2.08187065e-28 3.04826936e-01] [3.82921883e-29 1.00623748e-28 2.38465072e-01] [4.79959032e-29 8.84795027e-29 1.56378291e-01] [3.33333333e-01 6.66666667e-01 1.29016067e-01] [3.33333333e-01 6.66666667e-01 4.69295142e-02] [3.33333333e-01 6.66666667e-01 9.64797705e-01] [3.33333333e-01 6.66666667e-01 6.87782625e-01] [3.33333333e-01 6.66666667e-01 5.94077816e-01] [3.33333333e-01 6.66666667e-01 2.11102740e-01] [3.33333333e-01 6.66666667e-01 5.11991380e-01] [3.33333333e-01 6.66666667e-01 3.16408844e-01] [6.66666667e-01 3.33333333e-01 9.92204783e-01] [6.66666667e-01 3.33333333e-01 1.01653843e-01] [6.66666667e-01 3.33333333e-01 1.83740516e-01] [6.66666667e-01 3.33333333e-01 2.65831115e-01] [6.66666667e-01 3.33333333e-01 3.43683503e-01] [6.66666667e-01 3.33333333e-01 5.66715832e-01] [6.66666667e-01 3.33333333e-01 6.21439927e-01] [6.66666667e-01 3.33333333e-01 6.99288400e-01] [6.64986388e-29 1.17972670e-28 2.78652523e-01] [2.78694847e-28 4.37192837e-28 7.37064252e-01] [7.96804820e-29 1.35321592e-28 2.23830139e-01] [9.78679460e-29 2.49824478e-28 4.69752871e-01] [3.79351971e-29 7.28654728e-29 1.41743462e-01] [1.08277299e-28 2.70643185e-28 5.24718680e-01] [1.37645907e-28 3.05341029e-28 6.75075626e-01] [3.40470360e-28 5.96802920e-28 4.93257985e-03] [1.38210298e-29 2.68908292e-29 5.96567941e-02] [1.60074946e-28 3.26159735e-28 6.34167208e-01] [3.33333333e-01 6.66666667e-01 7.64796125e-01] [3.33333333e-01 6.66666667e-01 3.22948077e-02] [3.33333333e-01 6.66666667e-01 6.61627446e-01] [3.33333333e-01 6.66666667e-01 5.79443109e-01] [3.33333333e-01 6.66666667e-01 7.23512210e-01] [3.33333333e-01 6.66666667e-01 4.97356103e-01] [3.33333333e-01 6.66666667e-01 2.92105906e-01] [3.33333333e-01 6.66666667e-01 1.96467911e-01] [3.33333333e-01 6.66666667e-01 1.14381238e-01] [6.66666667e-01 3.33333333e-01 2.51192239e-01] [6.66666667e-01 3.33333333e-01 6.06805096e-01] [6.66666667e-01 3.33333333e-01 8.70190137e-02] [6.66666667e-01 3.33333333e-01 5.52080905e-01] [6.66666667e-01 3.33333333e-01 9.77561569e-01] [6.66666667e-01 3.33333333e-01 1.69105686e-01] [6.66666667e-01 3.33333333e-01 3.29038327e-01]] cellpar = Cell([[2.100183762285453, 5.86546135935148e-17, -5.0882958472829e-15], [-1.0500918811427264, 1.8188124907547059, -1.8793429763696074e-15], [-6.407097423309454e-14, 1.301746807106435e-13, 144.39971227447393]]) forces = [[ 1.41689524e-25 -2.87877232e-25 -3.19339688e-10] [-1.27673587e-24 2.59397778e-24 2.87743856e-09] [ 1.90924162e-25 -3.87905634e-25 -4.30294598e-10] [-1.17556261e-24 2.38842142e-24 2.64941972e-09] [ 1.14564122e-24 -2.32762934e-24 -2.58198449e-09] [ 2.85565223e-27 -5.80190362e-27 -6.43591525e-12] [-8.13479208e-25 1.65276707e-24 1.83337564e-09] [-1.38294537e-24 2.80976642e-24 3.11680782e-09] [-8.97452959e-25 1.82337874e-24 2.02263116e-09] [ 8.09949182e-26 -1.64554352e-25 -1.82532029e-10] [ 4.53930587e-25 -9.22262693e-25 -1.02304432e-09] [ 4.22326628e-25 -8.58052100e-25 -9.51817017e-10] [ 4.72161747e-25 -9.59305662e-25 -1.06413521e-09] [ 1.03082155e-24 -2.09434721e-24 -2.32321012e-09] [-3.93199315e-25 7.98873374e-25 8.86171448e-10] [-1.57665250e-26 3.20332628e-26 3.55337452e-11] [-1.01753808e-24 2.06735883e-24 2.29327253e-09] [ 1.42478377e-24 -2.89477059e-24 -3.21110095e-09] [ 2.93580863e-25 -5.96475948e-25 -6.61656743e-10] [ 3.03234061e-25 -6.16085237e-25 -6.83408866e-10] [ 1.50868567e-24 -3.06523630e-24 -3.40019454e-09] [-3.15231269e-25 6.40468134e-25 7.10456240e-10] [ 1.02296876e-25 -2.07839250e-25 -2.30551192e-10] [-1.14181276e-25 2.31985096e-25 2.57335612e-10] [ 1.40633868e-24 -2.85731583e-24 -3.16957024e-09] [ 5.75889726e-26 -1.17005028e-25 -1.29790926e-10] [ 5.86573757e-25 -1.19174700e-24 -1.32196844e-09] [-5.29260287e-25 1.07531202e-24 1.19281834e-09] [ 7.36295500e-25 -1.49595090e-24 -1.65942316e-09] [-1.30807451e-26 2.65764933e-26 2.94806791e-11] [ 1.99782493e-26 -4.05903338e-26 -4.50259028e-11] [ 7.80239075e-25 -1.58523222e-24 -1.75846082e-09] [ 1.54389442e-25 -3.13677082e-25 -3.47954611e-10] [ 5.88191078e-26 -1.19504326e-25 -1.32563338e-10] [-3.78819714e-25 7.69657960e-25 8.53763477e-10] [-1.73837119e-24 3.53189439e-24 3.91784739e-09] [ 2.21954772e-25 -4.50951337e-25 -5.00229715e-10] [ 8.24987759e-25 -1.67614929e-24 -1.85931300e-09] [-5.55118212e-25 1.12784825e-24 1.25109554e-09] [ 3.39885290e-25 -6.90553869e-25 -7.66015169e-10] [ 1.25412828e-25 -2.54804536e-25 -2.82648680e-10] [ 1.13076928e-24 -2.29741364e-24 -2.54846693e-09] [ 6.64048270e-26 -1.34916431e-25 -1.49659624e-10] [-1.11061362e-24 2.25645770e-24 2.50303123e-09] [-7.75431108e-25 1.57546956e-24 1.74763982e-09] [ 2.65351518e-25 -5.39127459e-25 -5.98049901e-10] [-3.59560709e-25 7.30528933e-25 8.10358568e-10] [-2.67530481e-25 5.43548703e-25 6.02945795e-10] [ 1.22520305e-25 -2.48927720e-25 -2.76129666e-10] [-3.21687290e-25 6.53582758e-25 7.25003984e-10] [-8.37149378e-25 1.70085837e-24 1.88672220e-09] [-1.82714575e-25 3.71225999e-25 4.11792272e-10]] stress = [-9.91482862e-12 -9.91482862e-12 3.13744956e-12 1.71050749e-26 2.27293769e-27 1.02346661e-27] energy per atom = -11.918504902785088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0