element(s): ['Fe', 'P'] AFLOW prototype label: A2B_oC18_38_abde_ae Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.4853', '3.299343', '1.8097438', '0.39755953', '0.99077025', '0.73367723', '0.20883982', '0.81421604', '0.36685535', '0.61970772', '0.16362832', '0.50507275'] Parameter values for parameter set 1: ['3.6545', '2.958298', '1.7463949', '0.57737815', '0.99809863', '0.2512135', '0.30567074', '0.7073658', '0.62620974', '0.36969241', '0.33111895', '0.0095966503'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P'] representative atom coordinates = [[0. 0. 0.39755953] [0.5 0. 0.73367723] [0. 0.20883982 0.81421604] [0.5 0.36685535 0.61970772] [0. 0. 0.99077025] [0.5 0.16362832 0.50507275]] spacegroup = 38 cell = [[3.4853, 0, 0], [0, 11.4992, 0], [0, 0, 6.3075]] ========================================= Step Time Energy fmax BFGS: 0 16:03:51 -209.465937 13.435893 BFGS: 1 16:03:52 -211.519271 13.358821 BFGS: 2 16:03:52 -213.509539 13.294137 BFGS: 3 16:03:52 -215.450740 13.214657 BFGS: 4 16:03:53 -217.348209 13.126800 BFGS: 5 16:03:53 -219.202048 13.029160 BFGS: 6 16:03:53 -221.009269 12.920586 BFGS: 7 16:03:54 -222.767596 12.811062 BFGS: 8 16:03:54 -224.472622 12.688506 BFGS: 9 16:03:54 -226.121700 12.545360 BFGS: 10 16:03:55 -227.714798 12.395311 BFGS: 11 16:03:55 -229.250973 12.229765 BFGS: 12 16:03:56 -230.727353 12.052747 BFGS: 13 16:03:57 -232.144799 11.886256 BFGS: 14 16:03:57 -233.497587 11.691700 BFGS: 15 16:03:58 -234.788892 11.498104 BFGS: 16 16:03:58 -236.016038 11.287988 BFGS: 17 16:03:59 -237.181369 11.080229 BFGS: 18 16:03:59 -238.285165 10.862590 BFGS: 19 16:03:59 -239.329473 10.635387 BFGS: 20 16:04:00 -240.315862 10.403239 BFGS: 21 16:04:00 -241.247105 10.168118 BFGS: 22 16:04:01 -242.123495 9.926050 BFGS: 23 16:04:01 -242.948988 9.694356 BFGS: 24 16:04:02 -243.725262 9.452802 BFGS: 25 16:04:03 -244.457243 9.223118 BFGS: 26 16:04:03 -245.144190 8.982354 BFGS: 27 16:04:04 -245.789819 8.751657 BFGS: 28 16:04:05 -246.394794 8.521997 BFGS: 29 16:04:06 -246.962515 8.297581 BFGS: 30 16:04:06 -247.496045 8.084246 BFGS: 31 16:04:07 -247.997879 7.871684 BFGS: 32 16:04:08 -248.471647 7.679114 BFGS: 33 16:04:08 -248.919480 7.485604 BFGS: 34 16:04:09 -249.346121 7.312628 BFGS: 35 16:04:10 -249.751954 7.130698 BFGS: 36 16:04:11 -250.140491 6.969094 BFGS: 37 16:04:12 -250.513269 6.820253 BFGS: 38 16:04:12 -250.872404 6.674031 BFGS: 39 16:04:12 -251.219935 6.538723 BFGS: 40 16:04:13 -251.557632 6.411208 BFGS: 41 16:04:13 -251.887489 6.296438 BFGS: 42 16:04:14 -252.210524 6.185470 BFGS: 43 16:04:14 -252.529050 6.091754 BFGS: 44 16:04:15 -252.843217 5.987862 BFGS: 45 16:04:15 -253.154986 5.911089 BFGS: 46 16:04:16 -253.463980 5.818243 BFGS: 47 16:04:16 -253.772108 5.748556 BFGS: 48 16:04:16 -254.078853 5.668473 BFGS: 49 16:04:17 -254.385421 5.601794 BFGS: 50 16:04:17 -254.691668 5.532153 BFGS: 51 16:04:18 -254.998051 5.467129 BFGS: 52 16:04:18 -255.304553 5.405218 BFGS: 53 16:04:19 -255.611468 5.343333 BFGS: 54 16:04:19 -255.918925 5.280435 BFGS: 55 16:04:20 -256.227396 5.221121 BFGS: 56 16:04:21 -256.537431 5.169402 BFGS: 57 16:04:21 -256.850241 5.137242 BFGS: 58 16:04:22 -257.165657 5.086167 BFGS: 59 16:04:22 -257.455447 5.063488 BFGS: 60 16:04:22 -257.773796 5.025225 BFGS: 61 16:04:22 -258.101398 4.995494 BFGS: 62 16:04:23 -258.433691 4.966410 BFGS: 63 16:04:23 -258.771532 4.937321 BFGS: 64 16:04:23 -259.115111 4.914126 BFGS: 65 16:04:23 -259.465523 4.898068 BFGS: 66 16:04:23 -259.823372 4.890859 BFGS: 67 16:04:23 -260.189151 4.981044 BFGS: 68 16:04:23 -260.562995 5.164662 BFGS: 69 16:04:23 -260.934621 5.353965 BFGS: 70 16:04:23 -261.328289 5.510326 BFGS: 71 16:04:23 -261.724097 5.666333 BFGS: 72 16:04:23 -262.140991 5.798153 BFGS: 73 16:04:23 -262.557388 5.932455 BFGS: 74 16:04:23 -262.973639 6.068992 BFGS: 75 16:04:23 -263.389750 6.207537 BFGS: 76 16:04:24 -263.805493 6.346880 BFGS: 77 16:04:24 -264.220672 6.510116 BFGS: 78 16:04:24 -264.636089 6.677238 BFGS: 79 16:04:24 -265.050313 6.845045 BFGS: 80 16:04:24 -265.463402 7.011397 BFGS: 81 16:04:24 -265.874836 7.177132 BFGS: 82 16:04:24 -266.284403 7.339599 BFGS: 83 16:04:24 -266.692588 7.497193 BFGS: 84 16:04:24 -267.097943 7.656028 BFGS: 85 16:04:24 -267.500250 7.814818 BFGS: 86 16:04:24 -267.899438 7.971136 BFGS: 87 16:04:24 -268.294003 8.123778 BFGS: 88 16:04:24 -268.684638 8.275274 BFGS: 89 16:04:24 -269.069274 8.418425 BFGS: 90 16:04:24 -269.449452 8.564889 BFGS: 91 16:04:24 -269.821928 8.694393 BFGS: 92 16:04:24 -270.188683 8.837212 BFGS: 93 16:04:24 -270.546322 8.949195 BFGS: 94 16:04:24 -270.896394 9.085041 BFGS: 95 16:04:24 -271.236795 9.176572 BFGS: 96 16:04:24 -271.567389 9.292340 BFGS: 97 16:04:24 -271.887982 9.360498 BFGS: 98 16:04:24 -272.196688 9.459793 BFGS: 99 16:04:25 -272.494655 9.495218 BFGS: 100 16:04:25 -272.778408 9.567118 BFGS: 101 16:04:25 -273.051330 9.868991 BFGS: 102 16:04:25 -273.309821 10.187343 BFGS: 103 16:04:25 -273.557630 10.566749 BFGS: 104 16:04:25 -273.793045 10.740279 BFGS: 105 16:04:25 -274.020361 11.279708 BFGS: 106 16:04:25 -274.240757 11.199456 BFGS: 107 16:04:25 -274.460950 11.846913 BFGS: 108 16:04:25 -274.696949 11.686666 BFGS: 109 16:04:25 -274.927488 12.048497 BFGS: 110 16:04:25 -275.169569 11.919895 BFGS: 111 16:04:25 -275.433969 11.936758 BFGS: 112 16:04:25 -275.721907 11.707980 BFGS: 113 16:04:25 -276.027595 11.509379 BFGS: 114 16:04:25 -276.342712 11.138600 BFGS: 115 16:04:25 -276.655443 10.754968 BFGS: 116 16:04:25 -276.956027 10.212691 BFGS: 117 16:04:25 -277.235960 9.603440 BFGS: 118 16:04:25 -277.496729 8.768913 BFGS: 119 16:04:25 -277.764030 7.616364 BFGS: 120 16:04:25 -278.012232 6.476696 BFGS: 121 16:04:25 -278.507201 5.109917 BFGS: 122 16:04:25 -278.958625 4.907026 BFGS: 123 16:04:25 -279.283132 4.165001 BFGS: 124 16:04:25 -279.555688 2.982214 BFGS: 125 16:04:25 -279.715940 1.760703 BFGS: 126 16:04:26 -279.802476 0.961593 BFGS: 127 16:04:26 -279.837919 0.839470 BFGS: 128 16:04:26 -279.849442 0.639522 BFGS: 129 16:04:26 -279.864546 0.288514 BFGS: 130 16:04:26 -279.867855 0.175536 BFGS: 131 16:04:26 -279.870030 0.080674 BFGS: 132 16:04:26 -279.870282 0.026068 BFGS: 133 16:04:26 -279.870325 0.008731 BFGS: 134 16:04:26 -279.870328 0.002262 BFGS: 135 16:04:26 -279.870328 0.000337 BFGS: 136 16:04:26 -279.870328 0.000061 BFGS: 137 16:04:26 -279.870328 0.000015 BFGS: 138 16:04:26 -279.870328 0.000001 BFGS: 139 16:04:26 -279.870328 0.000000 BFGS: 140 16:04:26 -279.870328 0.000000 BFGS: 141 16:04:26 -279.870328 0.000000 BFGS: 142 16:04:26 -279.870328 0.000000 Minimization converged after 142 steps. Maximum force component: 2.9971128320001436e-09 eV/Angstrom Maximum stress component: 6.661038181652566e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 3.66658253e-01] [0.00000000e+00 5.00000000e-01 8.66658253e-01] [5.00000000e-01 0.00000000e+00 7.00863109e-01] [5.00000000e-01 5.00000000e-01 2.00863109e-01] [0.00000000e+00 1.83329125e-01 8.16670879e-01] [0.00000000e+00 8.16670875e-01 8.16670879e-01] [0.00000000e+00 6.83329125e-01 3.16670879e-01] [1.57590854e-34 3.16670875e-01 3.16670879e-01] [5.00000000e-01 3.50431553e-01 6.49568450e-01] [5.00000000e-01 6.49568447e-01 6.49568450e-01] [5.00000000e-01 8.50431553e-01 1.49568450e-01] [5.00000000e-01 1.49568447e-01 1.49568450e-01] [0.00000000e+00 0.00000000e+00 3.33854278e-09] [0.00000000e+00 5.00000000e-01 5.00000003e-01] [5.00000000e-01 1.66666667e-01 5.00000003e-01] [5.00000000e-01 8.33333333e-01 5.00000003e-01] [5.00000000e-01 6.66666667e-01 3.33077549e-09] [5.00000000e-01 3.33333333e-01 3.33077551e-09]] cellpar = Cell([2.4227223536224396, 11.339452918345076, 6.546836194877904]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.21460158e-09] [ 0.00000000e+00 0.00000000e+00 -1.21460158e-09] [ 0.00000000e+00 0.00000000e+00 -9.83332434e-10] [ 0.00000000e+00 0.00000000e+00 -9.83332434e-10] [ 0.00000000e+00 -5.72575909e-10 -4.11624950e-10] [ 0.00000000e+00 5.72575909e-10 -4.11624950e-10] [ 0.00000000e+00 -5.72575909e-10 -4.11624950e-10] [ 0.00000000e+00 5.72575909e-10 -4.11624950e-10] [ 0.00000000e+00 2.99711283e-09 8.34092683e-10] [ 0.00000000e+00 -2.99711283e-09 8.34092683e-10] [ 0.00000000e+00 2.99711283e-09 8.34092683e-10] [ 0.00000000e+00 -2.99711283e-09 8.34092683e-10] [ 0.00000000e+00 0.00000000e+00 -1.10638957e-09] [ 0.00000000e+00 0.00000000e+00 -1.10638957e-09] [ 0.00000000e+00 2.18310729e-10 1.22969574e-09] [ 0.00000000e+00 -2.18310729e-10 1.22969574e-09] [ 0.00000000e+00 2.18310729e-10 1.22969574e-09] [ 0.00000000e+00 -2.18310729e-10 1.22969574e-09]] stress = [ 6.66103818e-11 -2.79818624e-11 3.51043901e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -15.548351539309323 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P'] representative atom coordinates = [[0. 0. 0.57737815] [0.5 0. 0.2512135 ] [0. 0.30567074 0.7073658 ] [0.5 0.62620974 0.36969241] [0. 0. 0.99809863] [0.5 0.33111895 0.00959665]] spacegroup = 38 cell = [[3.6545, 0, 0], [0, 10.8111, 0], [0, 0, 6.3822]] ========================================= Step Time Energy fmax BFGS: 0 16:04:32 -209.781512 13.779768 BFGS: 1 16:04:32 -211.768073 13.645886 BFGS: 2 16:04:32 -213.622874 13.537139 BFGS: 3 16:04:33 -215.423596 13.436989 BFGS: 4 16:04:33 -217.176165 13.332795 BFGS: 5 16:04:33 -218.881763 13.222491 BFGS: 6 16:04:33 -220.540517 13.101998 BFGS: 7 16:04:33 -222.150426 12.971819 BFGS: 8 16:04:33 -223.710657 12.830800 BFGS: 9 16:04:33 -225.219462 12.678314 BFGS: 10 16:04:33 -226.675863 12.525615 BFGS: 11 16:04:33 -228.077130 12.349553 BFGS: 12 16:04:33 -229.425065 12.168338 BFGS: 13 16:04:33 -230.718023 11.969601 BFGS: 14 16:04:33 -231.956251 11.760635 BFGS: 15 16:04:33 -233.139755 11.542566 BFGS: 16 16:04:34 -234.268236 11.311117 BFGS: 17 16:04:34 -235.341975 11.074999 BFGS: 18 16:04:34 -236.361640 10.829177 BFGS: 19 16:04:34 -237.328172 10.574286 BFGS: 20 16:04:34 -238.242338 10.306140 BFGS: 21 16:04:34 -239.105576 10.032639 BFGS: 22 16:04:34 -239.918783 9.751530 BFGS: 23 16:04:34 -240.683589 9.468425 BFGS: 24 16:04:34 -241.401838 9.181864 BFGS: 25 16:04:34 -242.075677 8.901157 BFGS: 26 16:04:34 -242.706587 8.611842 BFGS: 27 16:04:34 -243.297155 8.335518 BFGS: 28 16:04:34 -243.848513 8.042349 BFGS: 29 16:04:34 -244.363769 7.755230 BFGS: 30 16:04:34 -244.847453 7.482762 BFGS: 31 16:04:34 -245.298426 7.190992 BFGS: 32 16:04:34 -245.719317 6.922368 BFGS: 33 16:04:34 -246.111081 6.642300 BFGS: 34 16:04:34 -246.478130 6.397918 BFGS: 35 16:04:34 -246.819514 6.102332 BFGS: 36 16:04:34 -247.142561 5.894590 BFGS: 37 16:04:34 -247.444237 5.615082 BFGS: 38 16:04:35 -247.729913 5.397279 BFGS: 39 16:04:35 -247.999256 5.159731 BFGS: 40 16:04:35 -248.255629 4.951219 BFGS: 41 16:04:35 -248.500317 4.745836 BFGS: 42 16:04:35 -248.735633 4.557131 BFGS: 43 16:04:35 -248.962940 4.376202 BFGS: 44 16:04:35 -249.184003 4.214102 BFGS: 45 16:04:35 -249.400188 4.057311 BFGS: 46 16:04:35 -249.613004 3.921182 BFGS: 47 16:04:35 -249.823220 3.786116 BFGS: 48 16:04:35 -250.031756 3.662091 BFGS: 49 16:04:35 -250.239285 3.544665 BFGS: 50 16:04:35 -250.446631 3.438883 BFGS: 51 16:04:35 -250.654082 3.338694 BFGS: 52 16:04:35 -250.862416 3.251660 BFGS: 53 16:04:35 -251.070153 3.161034 BFGS: 54 16:04:35 -251.275759 3.071004 BFGS: 55 16:04:35 -251.470512 2.946061 BFGS: 56 16:04:35 -251.640027 3.021937 BFGS: 57 16:04:35 -251.911704 3.084565 BFGS: 58 16:04:35 -252.197232 3.090552 BFGS: 59 16:04:35 -252.531642 3.260901 BFGS: 60 16:04:35 -252.848848 3.470553 BFGS: 61 16:04:35 -253.157784 3.570688 BFGS: 62 16:04:35 -253.488255 3.757468 BFGS: 63 16:04:35 -253.806262 3.825985 BFGS: 64 16:04:35 -254.115879 3.859281 BFGS: 65 16:04:35 -254.469208 4.043135 BFGS: 66 16:04:35 -254.817775 4.176556 BFGS: 67 16:04:35 -255.181948 4.344418 BFGS: 68 16:04:35 -255.545880 4.469408 BFGS: 69 16:04:35 -255.979969 4.776018 BFGS: 70 16:04:35 -256.415854 5.106450 BFGS: 71 16:04:36 -256.852503 5.431159 BFGS: 72 16:04:36 -257.292035 5.754022 BFGS: 73 16:04:36 -257.731913 6.086410 BFGS: 74 16:04:36 -258.169489 6.425745 BFGS: 75 16:04:36 -258.603852 6.787338 BFGS: 76 16:04:36 -259.029418 7.155124 BFGS: 77 16:04:36 -259.445237 7.542530 BFGS: 78 16:04:36 -259.844795 7.952789 BFGS: 79 16:04:36 -260.223377 8.391150 BFGS: 80 16:04:36 -260.578022 8.840207 BFGS: 81 16:04:36 -260.913203 9.277674 BFGS: 82 16:04:36 -261.231664 9.679928 BFGS: 83 16:04:36 -261.534996 10.053295 BFGS: 84 16:04:36 -261.826615 10.391673 BFGS: 85 16:04:36 -262.108872 10.706998 BFGS: 86 16:04:36 -262.384536 10.990136 BFGS: 87 16:04:36 -262.654703 11.266473 BFGS: 88 16:04:36 -262.920094 11.609145 BFGS: 89 16:04:36 -263.183290 11.944482 BFGS: 90 16:04:36 -263.444618 12.399717 BFGS: 91 16:04:36 -263.705782 12.680781 BFGS: 92 16:04:36 -263.963424 13.082819 BFGS: 93 16:04:36 -264.224757 13.335901 BFGS: 94 16:04:36 -264.486125 13.656456 BFGS: 95 16:04:37 -264.753154 13.871955 BFGS: 96 16:04:37 -265.025202 14.119377 BFGS: 97 16:04:37 -265.303500 14.289931 BFGS: 98 16:04:37 -265.585953 14.480199 BFGS: 99 16:04:37 -265.875155 14.604940 BFGS: 100 16:04:37 -266.172664 14.723297 BFGS: 101 16:04:37 -266.477792 14.782096 BFGS: 102 16:04:37 -266.787898 14.866609 BFGS: 103 16:04:37 -267.110220 14.861047 BFGS: 104 16:04:38 -267.435337 14.880139 BFGS: 105 16:04:38 -267.770842 14.814867 BFGS: 106 16:04:38 -268.112855 14.759094 BFGS: 107 16:04:38 -268.461086 14.630004 BFGS: 108 16:04:39 -268.815931 14.488366 BFGS: 109 16:04:39 -269.173615 14.287672 BFGS: 110 16:04:39 -269.534538 14.060200 BFGS: 111 16:04:40 -269.894669 13.785789 BFGS: 112 16:04:40 -270.251162 13.461442 BFGS: 113 16:04:40 -270.602057 13.087433 BFGS: 114 16:04:40 -270.942291 12.663706 BFGS: 115 16:04:41 -271.267962 12.171638 BFGS: 116 16:04:41 -271.573875 11.636376 BFGS: 117 16:04:42 -271.852739 11.021213 BFGS: 118 16:04:42 -272.097261 10.358350 BFGS: 119 16:04:42 -272.300155 9.584284 BFGS: 120 16:04:42 -272.449616 8.802611 BFGS: 121 16:04:42 -272.533657 7.804230 BFGS: 122 16:04:42 -272.558548 7.864573 BFGS: 123 16:04:43 -272.579516 7.856830 BFGS: 124 16:04:43 -272.594603 7.851748 BFGS: 125 16:04:43 -272.605210 7.786289 BFGS: 126 16:04:43 -272.608937 7.757884 BFGS: 127 16:04:43 -272.611858 7.698236 BFGS: 128 16:04:43 -272.612950 7.703668 BFGS: 129 16:04:43 -272.615441 7.725624 BFGS: 130 16:04:44 -272.619636 7.766220 BFGS: 131 16:04:44 -272.626826 7.824539 BFGS: 132 16:04:44 -272.647442 7.923948 BFGS: 133 16:04:44 -272.703708 8.089500 BFGS: 134 16:04:44 -272.846611 8.303732 BFGS: 135 16:04:45 -273.103934 8.452522 BFGS: 136 16:04:45 -273.495421 8.481723 BFGS: 137 16:04:45 -274.034522 8.379060 BFGS: 138 16:04:45 -274.547738 8.186861 BFGS: 139 16:04:45 -275.015687 7.956679 BFGS: 140 16:04:46 -275.457514 7.696531 BFGS: 141 16:04:46 -275.879073 7.414570 BFGS: 142 16:04:46 -276.283181 7.118064 BFGS: 143 16:04:46 -276.669754 6.804133 BFGS: 144 16:04:47 -277.038946 6.467780 BFGS: 145 16:04:47 -277.389932 6.158072 BFGS: 146 16:04:48 -277.721090 5.842272 BFGS: 147 16:04:48 -278.032360 5.489942 BFGS: 148 16:04:48 -278.321898 5.120598 BFGS: 149 16:04:49 -278.589415 4.722867 BFGS: 150 16:04:49 -278.833302 4.311447 BFGS: 151 16:04:49 -279.053424 3.874936 BFGS: 152 16:04:49 -279.248684 3.431646 BFGS: 153 16:04:50 -279.418447 2.965405 BFGS: 154 16:04:50 -279.562246 2.482028 BFGS: 155 16:04:50 -279.679192 1.985022 BFGS: 156 16:04:50 -279.768804 1.475041 BFGS: 157 16:04:50 -279.830728 0.932036 BFGS: 158 16:04:51 -279.864101 0.398771 BFGS: 159 16:04:51 -279.870251 0.039405 BFGS: 160 16:04:51 -279.870227 0.045927 BFGS: 161 16:04:51 -279.870327 0.005507 BFGS: 162 16:04:52 -279.870327 0.004410 BFGS: 163 16:04:52 -279.870328 0.000687 BFGS: 164 16:04:52 -279.870328 0.000253 BFGS: 165 16:04:52 -279.870328 0.000182 BFGS: 166 16:04:52 -279.870328 0.000152 BFGS: 167 16:04:53 -279.870328 0.000032 BFGS: 168 16:04:53 -279.870328 0.000010 BFGS: 169 16:04:53 -279.870328 0.000001 BFGS: 170 16:04:53 -279.870328 0.000000 BFGS: 171 16:04:53 -279.870328 0.000000 BFGS: 172 16:04:53 -279.870328 0.000000 Minimization converged after 172 steps. Maximum force component: 2.9301627811807343e-09 eV/Angstrom Maximum stress component: 1.230075529353609e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 6.33341757e-01] [0.00000000e+00 5.00000000e-01 1.33341757e-01] [5.00000000e-01 0.00000000e+00 2.99136900e-01] [5.00000000e-01 5.00000000e-01 7.99136900e-01] [1.92825510e-34 3.16670875e-01 6.83329130e-01] [0.00000000e+00 6.83329125e-01 6.83329130e-01] [1.61587724e-34 8.16670875e-01 1.83329130e-01] [0.00000000e+00 1.83329125e-01 1.83329130e-01] [5.00000000e-01 6.49568447e-01 3.50431559e-01] [5.00000000e-01 3.50431553e-01 3.50431559e-01] [5.00000000e-01 1.49568447e-01 8.50431559e-01] [5.00000000e-01 8.50431553e-01 8.50431559e-01] [0.00000000e+00 0.00000000e+00 5.83318438e-09] [0.00000000e+00 5.00000000e-01 5.00000006e-01] [5.00000000e-01 3.33333333e-01 5.83315678e-09] [5.00000000e-01 6.66666667e-01 5.83315678e-09] [5.00000000e-01 8.33333333e-01 5.00000006e-01] [5.00000000e-01 1.66666667e-01 5.00000006e-01]] cellpar = Cell([2.422722353606562, 11.339452918376821, 6.546836194849464]) forces = [[ 0.00000000e+00 0.00000000e+00 1.80597414e-09] [ 0.00000000e+00 0.00000000e+00 1.80597414e-09] [ 0.00000000e+00 0.00000000e+00 -1.07759824e-09] [ 0.00000000e+00 0.00000000e+00 -1.07759824e-09] [ 1.19449434e-31 -2.06343009e-09 -5.92021884e-10] [ 0.00000000e+00 2.06343009e-09 -5.92021884e-10] [ 2.38898869e-31 -2.06343009e-09 -5.92021884e-10] [ 5.97247172e-32 2.06343009e-09 -5.92021884e-10] [-1.19449434e-31 2.93016278e-09 -6.74406148e-10] [-1.19449434e-31 -2.93016278e-09 -6.74406148e-10] [-2.38898869e-31 2.93016278e-09 -6.74406148e-10] [ 1.79174151e-31 -2.93016278e-09 -6.74406148e-10] [ 0.00000000e+00 0.00000000e+00 1.50656852e-09] [ 0.00000000e+00 0.00000000e+00 1.50656852e-09] [ 1.19449434e-31 9.44539345e-10 1.48953951e-10] [-5.97247172e-32 -9.44539345e-10 1.48953951e-10] [ 1.19449434e-31 9.44539345e-10 1.48953951e-10] [ 2.98623586e-32 -9.44539345e-10 1.48953951e-10]] stress = [-1.23007553e-10 -1.43429644e-11 -9.72011729e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -15.548351539309314 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC18_38_abde_ae, while relaxed is A2B_hP9_189_fg_ad. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A2B_oC18_38_abde_ae, while relaxed is A2B_hP9_189_fg_ad. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.