Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cu EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 fcc [3.614960119128228] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 15:32:19 -900.023827 2.110553 MDMin: 1 15:32:19 -900.336595 1.458218 MDMin: 2 15:32:20 -900.689624 0.295935 MDMin: 3 15:32:20 -900.789178 0.193358 MDMin: 4 15:32:21 -900.812459 0.153145 MDMin: 5 15:32:22 -900.826936 0.073609 MDMin: 6 15:32:22 -900.835898 0.049607 MDMin: 7 15:32:23 -900.844659 0.045281 MDMin: 8 15:32:23 -900.850139 0.066075 MDMin: 9 15:32:24 -900.853310 0.068032 MDMin: 10 15:32:24 -900.855271 0.035362 MDMin: 11 15:32:25 -900.857220 0.025668 MDMin: 12 15:32:26 -900.859218 0.025210 MDMin: 13 15:32:27 -900.861307 0.027665 MDMin: 14 15:32:27 -900.862981 0.042467 MDMin: 15 15:32:28 -900.863972 0.029776 MDMin: 16 15:32:28 -900.864719 0.020400 MDMin: 17 15:32:29 -900.865640 0.020714 MDMin: 18 15:32:30 -900.866601 0.034968 MDMin: 19 15:32:30 -900.867284 0.040417 MDMin: 20 15:32:31 -900.867618 0.015672 MDMin: 21 15:32:31 -900.868080 0.015305 MDMin: 22 15:32:32 -900.868673 0.018074 MDMin: 23 15:32:33 -900.869257 0.029841 MDMin: 24 15:32:33 -900.869545 0.018977 MDMin: 25 15:32:34 -900.869748 0.012154 MDMin: 26 15:32:34 -900.870057 0.012069 MDMin: 27 15:32:35 -900.870454 0.012472 MDMin: 28 15:32:35 -900.870867 0.017639 MDMin: 29 15:32:36 -900.871050 0.014606 MDMin: 30 15:32:37 -900.871139 0.009333 MDMin: 31 15:32:37 -900.871319 0.009086 MDMin: 32 15:32:38 -900.871556 0.008375 MDMin: 33 15:32:38 -900.871838 0.009788 MDMin: 34 15:32:39 -900.872020 0.017216 MDMin: 35 15:32:40 -900.872057 0.008278 MDMin: 36 15:32:40 -900.872162 0.007511 MDMin: 37 15:32:41 -900.872248 0.007052 MDMin: 38 15:32:41 -900.872324 0.006764 MDMin: 39 15:32:42 -900.872402 0.006422 MDMin: 40 15:32:42 -900.872470 0.007045 MDMin: 41 15:32:43 -900.872535 0.006524 MDMin: 42 15:32:43 -900.872587 0.006058 MDMin: 43 15:32:44 -900.872638 0.005234 MDMin: 44 15:32:45 -900.872688 0.005681 MDMin: 45 15:32:45 -900.872733 0.005406 MDMin: 46 15:32:46 -900.872773 0.005249 MDMin: 47 15:32:46 -900.872805 0.004285 MDMin: 48 15:32:47 -900.872842 0.004611 MDMin: 49 15:32:47 -900.872873 0.004394 MDMin: 50 15:32:48 -900.872904 0.004473 MDMin: 51 15:32:49 -900.872927 0.003726 MDMin: 52 15:32:49 -900.872950 0.003752 MDMin: 53 15:32:50 -900.872973 0.003321 MDMin: 54 15:32:50 -900.872995 0.003668 MDMin: 55 15:32:51 -900.873014 0.003382 MDMin: 56 15:32:51 -900.873029 0.003113 MDMin: 57 15:32:52 -900.873045 0.002801 MDMin: 58 15:32:52 -900.873060 0.002922 MDMin: 59 15:32:53 -900.873075 0.002915 MDMin: 60 15:32:53 -900.873087 0.002661 MDMin: 61 15:32:54 -900.873097 0.002389 MDMin: 62 15:32:55 -900.873108 0.002329 MDMin: 63 15:32:55 -900.873119 0.002220 MDMin: 64 15:32:56 -900.873129 0.002293 MDMin: 65 15:32:56 -900.873136 0.002046 MDMin: 66 15:32:57 -900.873143 0.001964 MDMin: 67 15:32:57 -900.873150 0.001923 MDMin: 68 15:32:58 -900.873159 0.001871 MDMin: 69 15:32:58 -900.873164 0.001775 MDMin: 70 15:32:59 -900.873170 0.001643 MDMin: 71 15:32:59 -900.873175 0.001689 MDMin: 72 15:33:00 -900.873181 0.001594 MDMin: 73 15:33:01 -900.873186 0.001580 MDMin: 74 15:33:01 -900.873190 0.001474 MDMin: 75 15:33:02 -900.873194 0.001477 MDMin: 76 15:33:02 -900.873198 0.001410 MDMin: 77 15:33:03 -900.873203 0.001240 MDMin: 78 15:33:03 -900.873206 0.001380 MDMin: 79 15:33:04 -900.873210 0.001220 MDMin: 80 15:33:04 -900.873212 0.001309 MDMin: 81 15:33:05 -900.873215 0.001239 MDMin: 82 15:33:06 -900.873219 0.001493 MDMin: 83 15:33:06 -900.873222 0.001497 MDMin: 84 15:33:07 -900.873224 0.001013 MDMin: 85 15:33:07 -900.873227 0.001164 MDMin: 86 15:33:08 -900.873229 0.001132 MDMin: 87 15:33:09 -900.873232 0.000902 Optimization terminated successfully. Current function value: 900.870674 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2769702432705117 Migration Energy: 0.5510766477009383 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:33:15 -1763.781792 2.112831 MDMin: 1 15:33:16 -1764.095161 1.458827 MDMin: 2 15:33:17 -1764.448201 0.295000 MDMin: 3 15:33:17 -1764.547384 0.195006 MDMin: 4 15:33:18 -1764.570584 0.153223 MDMin: 5 15:33:18 -1764.585118 0.072843 MDMin: 6 15:33:19 -1764.594113 0.049474 MDMin: 7 15:33:20 -1764.602840 0.044936 MDMin: 8 15:33:20 -1764.608421 0.068974 MDMin: 9 15:33:21 -1764.611368 0.070477 MDMin: 10 15:33:21 -1764.612744 0.039986 MDMin: 11 15:33:22 -1764.614464 0.025399 MDMin: 12 15:33:23 -1764.616232 0.024392 MDMin: 13 15:33:23 -1764.618182 0.026240 MDMin: 14 15:33:24 -1764.619922 0.041561 MDMin: 15 15:33:24 -1764.620834 0.038380 MDMin: 16 15:33:25 -1764.621463 0.019164 MDMin: 17 15:33:26 -1764.622315 0.017234 MDMin: 18 15:33:26 -1764.623318 0.031928 MDMin: 19 15:33:27 -1764.624172 0.045382 MDMin: 20 15:33:27 -1764.624574 0.019746 MDMin: 21 15:33:28 -1764.625005 0.015601 MDMin: 22 15:33:29 -1764.625571 0.015752 MDMin: 23 15:33:29 -1764.626213 0.025768 MDMin: 24 15:33:30 -1764.626703 0.027922 MDMin: 25 15:33:30 -1764.626950 0.013196 MDMin: 26 15:33:31 -1764.627290 0.012930 MDMin: 27 15:33:31 -1764.627748 0.013459 MDMin: 28 15:33:32 -1764.628218 0.015628 MDMin: 29 15:33:33 -1764.628516 0.017626 MDMin: 30 15:33:33 -1764.628668 0.010567 MDMin: 31 15:33:34 -1764.628922 0.010183 MDMin: 32 15:33:35 -1764.629272 0.009768 MDMin: 33 15:33:35 -1764.629688 0.010660 MDMin: 34 15:33:36 -1764.629996 0.029355 MDMin: 35 15:33:36 -1764.630074 0.008586 MDMin: 36 15:33:37 -1764.630256 0.008463 MDMin: 37 15:33:38 -1764.630471 0.009683 MDMin: 38 15:33:38 -1764.630673 0.011235 MDMin: 39 15:33:39 -1764.630777 0.008989 MDMin: 40 15:33:39 -1764.630864 0.007339 MDMin: 41 15:33:40 -1764.630989 0.006745 MDMin: 42 15:33:40 -1764.631146 0.007330 MDMin: 43 15:33:41 -1764.631288 0.011645 MDMin: 44 15:33:42 -1764.631362 0.006953 MDMin: 45 15:33:42 -1764.631424 0.005765 MDMin: 46 15:33:43 -1764.631508 0.005878 MDMin: 47 15:33:43 -1764.631620 0.006037 MDMin: 48 15:33:44 -1764.631724 0.008036 MDMin: 49 15:33:45 -1764.631781 0.006472 MDMin: 50 15:33:45 -1764.631820 0.004914 MDMin: 51 15:33:46 -1764.631876 0.004592 MDMin: 52 15:33:46 -1764.631955 0.004665 MDMin: 53 15:33:47 -1764.632041 0.005644 MDMin: 54 15:33:48 -1764.632100 0.007802 MDMin: 55 15:33:48 -1764.632118 0.004100 MDMin: 56 15:33:49 -1764.632155 0.003708 MDMin: 57 15:33:49 -1764.632205 0.003949 MDMin: 58 15:33:50 -1764.632253 0.005056 MDMin: 59 15:33:51 -1764.632283 0.004051 MDMin: 60 15:33:51 -1764.632300 0.003188 MDMin: 61 15:33:52 -1764.632328 0.003189 MDMin: 62 15:33:52 -1764.632364 0.002904 MDMin: 63 15:33:53 -1764.632404 0.003532 MDMin: 64 15:33:53 -1764.632430 0.004434 MDMin: 65 15:33:54 -1764.632440 0.002612 MDMin: 66 15:33:55 -1764.632457 0.002572 MDMin: 67 15:33:55 -1764.632484 0.002379 MDMin: 68 15:33:56 -1764.632513 0.002579 MDMin: 69 15:33:56 -1764.632538 0.004390 MDMin: 70 15:33:57 -1764.632545 0.002083 MDMin: 71 15:33:58 -1764.632558 0.002045 MDMin: 72 15:33:58 -1764.632575 0.001931 MDMin: 73 15:33:59 -1764.632597 0.002380 MDMin: 74 15:33:59 -1764.632612 0.003681 MDMin: 75 15:34:00 -1764.632617 0.001696 MDMin: 76 15:34:01 -1764.632627 0.001640 MDMin: 77 15:34:01 -1764.632637 0.001946 MDMin: 78 15:34:02 -1764.632651 0.002623 MDMin: 79 15:34:02 -1764.632658 0.002228 MDMin: 80 15:34:03 -1764.632663 0.001404 MDMin: 81 15:34:04 -1764.632669 0.001461 MDMin: 82 15:34:04 -1764.632677 0.001775 MDMin: 83 15:34:05 -1764.632688 0.002829 MDMin: 84 15:34:05 -1764.632695 0.005138 MDMin: 85 15:34:06 -1764.632703 0.002747 MDMin: 86 15:34:06 -1764.632707 0.001159 MDMin: 87 15:34:07 -1764.632712 0.001060 MDMin: 88 15:34:08 -1764.632717 0.001674 MDMin: 89 15:34:08 -1764.632723 0.002307 MDMin: 90 15:34:09 -1764.632728 0.001427 MDMin: 91 15:34:09 -1764.632730 0.000952 Optimization terminated successfully. Current function value: 1764.630138 Iterations: 15 Function evaluations: 30 Formation Energy: 1.276076654786948 Migration Energy: 0.5512813614830065 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:34:16 -3052.338651 2.116043 MDMin: 1 15:34:17 -3052.652831 1.460341 MDMin: 2 15:34:18 -3053.006228 0.294542 MDMin: 3 15:34:18 -3053.105174 0.196152 MDMin: 4 15:34:19 -3053.128429 0.152947 MDMin: 5 15:34:20 -3053.142934 0.073206 MDMin: 6 15:34:20 -3053.151958 0.049518 MDMin: 7 15:34:21 -3053.160713 0.045585 MDMin: 8 15:34:22 -3053.166216 0.068588 MDMin: 9 15:34:22 -3053.169227 0.068911 MDMin: 10 15:34:23 -3053.170611 0.038931 MDMin: 11 15:34:24 -3053.172313 0.025324 MDMin: 12 15:34:24 -3053.174059 0.024377 MDMin: 13 15:34:25 -3053.175954 0.026378 MDMin: 14 15:34:26 -3053.177608 0.041712 MDMin: 15 15:34:26 -3053.178453 0.035411 MDMin: 16 15:34:27 -3053.179068 0.019024 MDMin: 17 15:34:28 -3053.179885 0.017375 MDMin: 18 15:34:28 -3053.180827 0.032428 MDMin: 19 15:34:29 -3053.181594 0.043451 MDMin: 20 15:34:30 -3053.181959 0.017566 MDMin: 21 15:34:31 -3053.182389 0.015030 MDMin: 22 15:34:31 -3053.182947 0.016036 MDMin: 23 15:34:32 -3053.183552 0.027208 MDMin: 24 15:34:33 -3053.183981 0.025316 MDMin: 25 15:34:33 -3053.184216 0.012239 MDMin: 26 15:34:34 -3053.184554 0.012272 MDMin: 27 15:34:35 -3053.185016 0.012931 MDMin: 28 15:34:35 -3053.185487 0.015200 MDMin: 29 15:34:36 -3053.185777 0.017722 MDMin: 30 15:34:37 -3053.185924 0.009970 MDMin: 31 15:34:37 -3053.186182 0.009650 MDMin: 32 15:34:38 -3053.186537 0.009176 MDMin: 33 15:34:39 -3053.186979 0.009717 MDMin: 34 15:34:39 -3053.187346 0.030687 MDMin: 35 15:34:40 -3053.187448 0.008209 MDMin: 36 15:34:41 -3053.187619 0.007650 MDMin: 37 15:34:41 -3053.187861 0.007592 MDMin: 38 15:34:42 -3053.188149 0.007764 MDMin: 39 15:34:43 -3053.188430 0.015201 MDMin: 40 15:34:43 -3053.188519 0.006616 MDMin: 41 15:34:44 -3053.188602 0.006400 MDMin: 42 15:34:45 -3053.188732 0.006109 MDMin: 43 15:34:45 -3053.188907 0.006219 MDMin: 44 15:34:46 -3053.189105 0.008011 MDMin: 45 15:34:47 -3053.189230 0.009828 MDMin: 46 15:34:47 -3053.189270 0.005515 MDMin: 47 15:34:48 -3053.189360 0.005123 MDMin: 48 15:34:49 -3053.189473 0.005479 MDMin: 49 15:34:49 -3053.189595 0.006675 MDMin: 50 15:34:50 -3053.189667 0.005961 MDMin: 51 15:34:51 -3053.189714 0.004549 MDMin: 52 15:34:51 -3053.189781 0.004527 MDMin: 53 15:34:52 -3053.189874 0.004241 MDMin: 54 15:34:53 -3053.189980 0.005001 MDMin: 55 15:34:54 -3053.190055 0.006542 MDMin: 56 15:34:54 -3053.190083 0.003906 MDMin: 57 15:34:55 -3053.190134 0.003828 MDMin: 58 15:34:56 -3053.190206 0.003652 MDMin: 59 15:34:56 -3053.190295 0.003715 MDMin: 60 15:34:57 -3053.190379 0.005621 MDMin: 61 15:34:58 -3053.190417 0.003879 MDMin: 62 15:34:58 -3053.190434 0.003217 MDMin: 63 15:34:59 -3053.190466 0.003107 MDMin: 64 15:35:00 -3053.190514 0.003047 MDMin: 65 15:35:00 -3053.190570 0.002835 MDMin: 66 15:35:01 -3053.190622 0.003974 MDMin: 67 15:35:02 -3053.190641 0.002654 MDMin: 68 15:35:02 -3053.190662 0.002695 MDMin: 69 15:35:03 -3053.190693 0.002520 MDMin: 70 15:35:04 -3053.190731 0.002618 MDMin: 71 15:35:04 -3053.190766 0.002986 MDMin: 72 15:35:05 -3053.190782 0.002476 MDMin: 73 15:35:06 -3053.190797 0.002241 MDMin: 74 15:35:06 -3053.190818 0.002302 MDMin: 75 15:35:07 -3053.190845 0.002241 MDMin: 76 15:35:08 -3053.190871 0.002428 MDMin: 77 15:35:08 -3053.190886 0.002255 MDMin: 78 15:35:09 -3053.190896 0.002044 MDMin: 79 15:35:10 -3053.190911 0.001906 MDMin: 80 15:35:11 -3053.190931 0.001973 MDMin: 81 15:35:11 -3053.190952 0.002418 MDMin: 82 15:35:12 -3053.190967 0.002166 MDMin: 83 15:35:13 -3053.190973 0.001728 MDMin: 84 15:35:13 -3053.190984 0.001693 MDMin: 85 15:35:14 -3053.191000 0.001833 MDMin: 86 15:35:15 -3053.191018 0.002953 MDMin: 87 15:35:15 -3053.191038 0.005495 MDMin: 88 15:35:16 -3053.191050 0.004638 MDMin: 89 15:35:17 -3053.191056 0.002793 MDMin: 90 15:35:17 -3053.191065 0.001387 MDMin: 91 15:35:18 -3053.191073 0.001422 MDMin: 92 15:35:19 -3053.191082 0.001423 MDMin: 93 15:35:19 -3053.191090 0.001496 MDMin: 94 15:35:20 -3053.191096 0.001341 MDMin: 95 15:35:21 -3053.191102 0.001329 MDMin: 96 15:35:21 -3053.191108 0.001346 MDMin: 97 15:35:22 -3053.191116 0.001383 MDMin: 98 15:35:23 -3053.191121 0.001363 MDMin: 99 15:35:23 -3053.191125 0.001249 MDMin: 100 15:35:24 -3053.191130 0.001206 MDMin: 101 15:35:25 -3053.191135 0.001325 MDMin: 102 15:35:25 -3053.191142 0.001542 MDMin: 103 15:35:26 -3053.191146 0.001311 MDMin: 104 15:35:27 -3053.191150 0.001036 MDMin: 105 15:35:27 -3053.191154 0.001128 MDMin: 106 15:35:28 -3053.191158 0.001284 MDMin: 107 15:35:29 -3053.191163 0.001059 MDMin: 108 15:35:29 -3053.191167 0.001106 MDMin: 109 15:35:30 -3053.191170 0.000956 Optimization terminated successfully. Current function value: 3053.188556 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2757466213661246 Migration Energy: 0.5513667063723915 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5510766477009383, 1.2769702432705117] [5, 0.5512813614830065, 1.276076654786948] [6, 0.5513667063723915, 1.2757466213661246] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.5510766477009383, 0.5512813614830065] Fitting Results: (array([ 0.55149614, -0.02684771]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5512813614830065, 0.5513667063723915] Fitting Results: (array([ 0.55148394, -0.02532211]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5510766477009383, 0.5512813614830065, 0.5513667063723915] Fitting Results: (array([ 0.55149078, -0.02645975]), array([8.07333501e-12]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.2769702432705117, 1.276076654786948] Fitting Results: (array([1.27513912, 0.11719193]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.276076654786948, 1.2757466213661246] Fitting Results: (array([1.27529328, 0.097922 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2769702432705117, 1.276076654786948, 1.2757466213661246] Fitting Results: (array([1.27520692, 0.11229163]), array([1.28804884e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.551483938363305, 6.836990429692769e-06] Vacancy Formation Energy: [1.275293278755104, 8.635841256032784e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.551483938363305 "source-unit" "eV" "source-std-uncert-value" 6.836990429692769e-06 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "host-b" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "host-c" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.275293278755104 "source-unit" "eV" "source-std-uncert-value" 8.635841256032784e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "host-b" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "host-c" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.159979928854716 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } ]