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_Zhou_Johnson_Cu__MO_127245782811_004 fcc [3.6149590373] 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 14:02:01 -900.021728 2.1117 MDMin: 1 14:02:01 -900.334735 1.4585 MDMin: 2 14:02:01 -900.687921 0.2960 MDMin: 3 14:02:02 -900.787507 0.1937 MDMin: 4 14:02:02 -900.810851 0.1532 MDMin: 5 14:02:02 -900.825321 0.0738 MDMin: 6 14:02:02 -900.834275 0.0499 MDMin: 7 14:02:02 -900.843062 0.0455 MDMin: 8 14:02:02 -900.848558 0.0706 MDMin: 9 14:02:02 -900.851879 0.0696 MDMin: 10 14:02:02 -900.853691 0.0361 MDMin: 11 14:02:02 -900.855608 0.0255 MDMin: 12 14:02:03 -900.857622 0.0252 MDMin: 13 14:02:03 -900.859677 0.0333 MDMin: 14 14:02:03 -900.861230 0.0474 MDMin: 15 14:02:03 -900.861896 0.0206 MDMin: 16 14:02:03 -900.862753 0.0198 MDMin: 17 14:02:03 -900.863848 0.0211 MDMin: 18 14:02:03 -900.864967 0.0373 MDMin: 19 14:02:04 -900.865488 0.0263 MDMin: 20 14:02:04 -900.865792 0.0161 MDMin: 21 14:02:04 -900.866335 0.0154 MDMin: 22 14:02:04 -900.867058 0.0145 MDMin: 23 14:02:04 -900.867915 0.0167 MDMin: 24 14:02:04 -900.868602 0.0360 MDMin: 25 14:02:04 -900.868749 0.0114 MDMin: 26 14:02:05 -900.869038 0.0108 MDMin: 27 14:02:05 -900.869424 0.0102 MDMin: 28 14:02:05 -900.869827 0.0133 MDMin: 29 14:02:05 -900.870113 0.0248 MDMin: 30 14:02:05 -900.870165 0.0109 MDMin: 31 14:02:05 -900.870306 0.0100 MDMin: 32 14:02:05 -900.870430 0.0086 MDMin: 33 14:02:05 -900.870545 0.0084 MDMin: 34 14:02:06 -900.870659 0.0080 MDMin: 35 14:02:06 -900.870761 0.0084 MDMin: 36 14:02:06 -900.870841 0.0075 MDMin: 37 14:02:06 -900.870918 0.0067 MDMin: 38 14:02:06 -900.870992 0.0064 MDMin: 39 14:02:06 -900.871070 0.0062 MDMin: 40 14:02:06 -900.871139 0.0061 MDMin: 41 14:02:07 -900.871189 0.0054 MDMin: 42 14:02:07 -900.871240 0.0052 MDMin: 43 14:02:07 -900.871286 0.0046 MDMin: 44 14:02:07 -900.871332 0.0049 MDMin: 45 14:02:07 -900.871377 0.0044 MDMin: 46 14:02:07 -900.871408 0.0042 MDMin: 47 14:02:07 -900.871439 0.0038 MDMin: 48 14:02:08 -900.871470 0.0037 MDMin: 49 14:02:08 -900.871503 0.0037 MDMin: 50 14:02:08 -900.871525 0.0035 MDMin: 51 14:02:08 -900.871546 0.0032 MDMin: 52 14:02:08 -900.871563 0.0030 MDMin: 53 14:02:08 -900.871586 0.0030 MDMin: 54 14:02:08 -900.871604 0.0028 MDMin: 55 14:02:09 -900.871619 0.0026 MDMin: 56 14:02:09 -900.871630 0.0026 MDMin: 57 14:02:09 -900.871639 0.0024 MDMin: 58 14:02:09 -900.871653 0.0024 MDMin: 59 14:02:09 -900.871666 0.0023 MDMin: 60 14:02:09 -900.871673 0.0022 MDMin: 61 14:02:09 -900.871682 0.0021 MDMin: 62 14:02:10 -900.871691 0.0021 MDMin: 63 14:02:10 -900.871701 0.0020 MDMin: 64 14:02:10 -900.871708 0.0019 MDMin: 65 14:02:10 -900.871714 0.0018 MDMin: 66 14:02:10 -900.871719 0.0018 MDMin: 67 14:02:11 -900.871727 0.0017 MDMin: 68 14:02:11 -900.871733 0.0018 MDMin: 69 14:02:11 -900.871738 0.0015 MDMin: 70 14:02:11 -900.871742 0.0016 MDMin: 71 14:02:11 -900.871742 0.0015 MDMin: 72 14:02:12 -900.871747 0.0016 MDMin: 73 14:02:12 -900.871752 0.0017 MDMin: 74 14:02:12 -900.871756 0.0013 MDMin: 75 14:02:12 -900.871762 0.0013 MDMin: 76 14:02:12 -900.871766 0.0012 MDMin: 77 14:02:13 -900.871769 0.0013 MDMin: 78 14:02:13 -900.871773 0.0013 MDMin: 79 14:02:13 -900.871776 0.0010 MDMin: 80 14:02:13 -900.871778 0.0012 MDMin: 81 14:02:14 -900.871780 0.0012 MDMin: 82 14:02:14 -900.871784 0.0014 MDMin: 83 14:02:14 -900.871786 0.0015 MDMin: 84 14:02:14 -900.871788 0.0009 Optimization terminated successfully. Current function value: 900.869233 Iterations: 15 Function evaluations: 30 Formation Energy: 1.27846905811 Migration Energy: 0.550936297947 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 14:02:18 -1763.777926 2.1144 MDMin: 1 14:02:19 -1764.091631 1.4593 MDMin: 2 14:02:19 -1764.444898 0.2950 MDMin: 3 14:02:20 -1764.544071 0.1955 MDMin: 4 14:02:20 -1764.567411 0.1533 MDMin: 5 14:02:20 -1764.581979 0.0730 MDMin: 6 14:02:20 -1764.590800 0.0499 MDMin: 7 14:02:21 -1764.599546 0.0464 MDMin: 8 14:02:21 -1764.605086 0.0730 MDMin: 9 14:02:21 -1764.608175 0.0705 MDMin: 10 14:02:21 -1764.609568 0.0392 MDMin: 11 14:02:22 -1764.611274 0.0253 MDMin: 12 14:02:22 -1764.613054 0.0245 MDMin: 13 14:02:22 -1764.614947 0.0302 MDMin: 14 14:02:23 -1764.616509 0.0441 MDMin: 15 14:02:23 -1764.617125 0.0206 MDMin: 16 14:02:24 -1764.617916 0.0188 MDMin: 17 14:02:24 -1764.618943 0.0207 MDMin: 18 14:02:24 -1764.620022 0.0340 MDMin: 19 14:02:25 -1764.620664 0.0310 MDMin: 20 14:02:25 -1764.621023 0.0160 MDMin: 21 14:02:25 -1764.621616 0.0146 MDMin: 22 14:02:26 -1764.622389 0.0155 MDMin: 23 14:02:26 -1764.623257 0.0273 MDMin: 24 14:02:27 -1764.623758 0.0266 MDMin: 25 14:02:27 -1764.623928 0.0134 MDMin: 26 14:02:27 -1764.624325 0.0120 MDMin: 27 14:02:28 -1764.624809 0.0133 MDMin: 28 14:02:28 -1764.625308 0.0231 MDMin: 29 14:02:28 -1764.625569 0.0150 MDMin: 30 14:02:29 -1764.625728 0.0102 MDMin: 31 14:02:29 -1764.625980 0.0103 MDMin: 32 14:02:30 -1764.626333 0.0093 MDMin: 33 14:02:30 -1764.626733 0.0112 MDMin: 34 14:02:30 -1764.627126 0.0269 MDMin: 35 14:02:31 -1764.627205 0.0084 MDMin: 36 14:02:31 -1764.627369 0.0079 MDMin: 37 14:02:31 -1764.627580 0.0079 MDMin: 38 14:02:32 -1764.627832 0.0075 MDMin: 39 14:02:32 -1764.628063 0.0130 MDMin: 40 14:02:33 -1764.628136 0.0068 MDMin: 41 14:02:33 -1764.628221 0.0064 MDMin: 42 14:02:33 -1764.628336 0.0063 MDMin: 43 14:02:34 -1764.628479 0.0069 MDMin: 44 14:02:34 -1764.628595 0.0089 MDMin: 45 14:02:35 -1764.628644 0.0053 MDMin: 46 14:02:35 -1764.628706 0.0053 MDMin: 47 14:02:35 -1764.628786 0.0049 MDMin: 48 14:02:36 -1764.628878 0.0055 MDMin: 49 14:02:36 -1764.628947 0.0080 MDMin: 50 14:02:37 -1764.628977 0.0044 MDMin: 51 14:02:37 -1764.629024 0.0042 MDMin: 52 14:02:37 -1764.629086 0.0042 MDMin: 53 14:02:38 -1764.629163 0.0041 MDMin: 54 14:02:38 -1764.629222 0.0060 MDMin: 55 14:02:39 -1764.629241 0.0035 MDMin: 56 14:02:39 -1764.629275 0.0034 MDMin: 57 14:02:39 -1764.629318 0.0032 MDMin: 58 14:02:40 -1764.629373 0.0036 MDMin: 59 14:02:40 -1764.629410 0.0073 MDMin: 60 14:02:40 -1764.629448 0.0075 MDMin: 61 14:02:40 -1764.629462 0.0044 MDMin: 62 14:02:40 -1764.629482 0.0027 MDMin: 63 14:02:41 -1764.629495 0.0024 MDMin: 64 14:02:41 -1764.629513 0.0025 MDMin: 65 14:02:42 -1764.629531 0.0025 MDMin: 66 14:02:42 -1764.629550 0.0029 MDMin: 67 14:02:42 -1764.629562 0.0023 MDMin: 68 14:02:42 -1764.629571 0.0021 MDMin: 69 14:02:43 -1764.629585 0.0020 MDMin: 70 14:02:43 -1764.629600 0.0021 MDMin: 71 14:02:43 -1764.629615 0.0026 MDMin: 72 14:02:43 -1764.629618 0.0019 MDMin: 73 14:02:43 -1764.629626 0.0017 MDMin: 74 14:02:44 -1764.629636 0.0017 MDMin: 75 14:02:44 -1764.629643 0.0019 MDMin: 76 14:02:44 -1764.629653 0.0022 MDMin: 77 14:02:45 -1764.629659 0.0015 MDMin: 78 14:02:45 -1764.629664 0.0015 MDMin: 79 14:02:45 -1764.629669 0.0015 MDMin: 80 14:02:45 -1764.629673 0.0018 MDMin: 81 14:02:46 -1764.629676 0.0024 MDMin: 82 14:02:46 -1764.629680 0.0013 MDMin: 83 14:02:46 -1764.629684 0.0014 MDMin: 84 14:02:46 -1764.629695 0.0015 MDMin: 85 14:02:47 -1764.629701 0.0019 MDMin: 86 14:02:47 -1764.629707 0.0016 MDMin: 87 14:02:47 -1764.629707 0.0013 MDMin: 88 14:02:48 -1764.629707 0.0012 MDMin: 89 14:02:48 -1764.629711 0.0016 MDMin: 90 14:02:48 -1764.629717 0.0021 MDMin: 91 14:02:49 -1764.629722 0.0019 MDMin: 92 14:02:49 -1764.629724 0.0011 MDMin: 93 14:02:50 -1764.629723 0.0011 MDMin: 94 14:02:50 -1764.629726 0.0015 MDMin: 95 14:02:50 -1764.629731 0.0021 MDMin: 96 14:02:51 -1764.629734 0.0024 MDMin: 97 14:02:51 -1764.629737 0.0010 Optimization terminated successfully. Current function value: 1764.627136 Iterations: 15 Function evaluations: 30 Formation Energy: 1.27916902708 Migration Energy: 0.551030156906 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 14:02:57 -3052.332792 2.1166 MDMin: 1 14:02:58 -3052.647044 1.4602 MDMin: 2 14:02:58 -3053.000504 0.2945 MDMin: 3 14:02:58 -3053.099498 0.1964 MDMin: 4 14:02:59 -3053.122888 0.1531 MDMin: 5 14:02:59 -3053.137386 0.0733 MDMin: 6 14:02:59 -3053.146355 0.0499 MDMin: 7 14:03:00 -3053.155067 0.0453 MDMin: 8 14:03:01 -3053.160515 0.0722 MDMin: 9 14:03:01 -3053.163504 0.0692 MDMin: 10 14:03:02 -3053.164824 0.0386 MDMin: 11 14:03:03 -3053.166484 0.0254 MDMin: 12 14:03:03 -3053.168297 0.0245 MDMin: 13 14:03:04 -3053.170220 0.0287 MDMin: 14 14:03:04 -3053.171763 0.0444 MDMin: 15 14:03:05 -3053.172408 0.0203 MDMin: 16 14:03:05 -3053.173139 0.0188 MDMin: 17 14:03:05 -3053.174084 0.0200 MDMin: 18 14:03:06 -3053.175115 0.0328 MDMin: 19 14:03:06 -3053.175695 0.0302 MDMin: 20 14:03:07 -3053.176053 0.0155 MDMin: 21 14:03:07 -3053.176610 0.0145 MDMin: 22 14:03:08 -3053.177357 0.0149 MDMin: 23 14:03:09 -3053.178153 0.0275 MDMin: 24 14:03:09 -3053.178580 0.0238 MDMin: 25 14:03:10 -3053.178773 0.0125 MDMin: 26 14:03:10 -3053.179136 0.0113 MDMin: 27 14:03:10 -3053.179631 0.0118 MDMin: 28 14:03:11 -3053.180229 0.0179 MDMin: 29 14:03:11 -3053.180607 0.0227 MDMin: 30 14:03:11 -3053.180713 0.0106 MDMin: 31 14:03:12 -3053.180945 0.0097 MDMin: 32 14:03:12 -3053.181257 0.0107 MDMin: 33 14:03:12 -3053.181548 0.0167 MDMin: 34 14:03:13 -3053.181720 0.0105 MDMin: 35 14:03:13 -3053.181865 0.0080 MDMin: 36 14:03:13 -3053.182081 0.0087 MDMin: 37 14:03:14 -3053.182339 0.0091 MDMin: 38 14:03:14 -3053.182581 0.0109 MDMin: 39 14:03:14 -3053.182714 0.0097 MDMin: 40 14:03:15 -3053.182805 0.0074 MDMin: 41 14:03:15 -3053.182952 0.0066 MDMin: 42 14:03:15 -3053.183142 0.0075 MDMin: 43 14:03:16 -3053.183328 0.0108 MDMin: 44 14:03:16 -3053.183431 0.0087 MDMin: 45 14:03:16 -3053.183500 0.0059 MDMin: 46 14:03:17 -3053.183609 0.0059 MDMin: 47 14:03:17 -3053.183747 0.0056 MDMin: 48 14:03:17 -3053.183929 0.0060 MDMin: 49 14:03:18 -3053.184073 0.0091 MDMin: 50 14:03:18 -3053.184122 0.0049 MDMin: 51 14:03:18 -3053.184197 0.0048 MDMin: 52 14:03:19 -3053.184300 0.0046 MDMin: 53 14:03:19 -3053.184418 0.0048 MDMin: 54 14:03:19 -3053.184530 0.0093 MDMin: 55 14:03:20 -3053.184573 0.0046 MDMin: 56 14:03:20 -3053.184606 0.0041 MDMin: 57 14:03:20 -3053.184652 0.0040 MDMin: 58 14:03:21 -3053.184745 0.0038 MDMin: 59 14:03:21 -3053.184832 0.0039 MDMin: 60 14:03:21 -3053.184917 0.0067 MDMin: 61 14:03:22 -3053.184953 0.0038 MDMin: 62 14:03:22 -3053.184974 0.0033 MDMin: 63 14:03:23 -3053.185009 0.0032 MDMin: 64 14:03:23 -3053.185060 0.0031 MDMin: 65 14:03:23 -3053.185127 0.0032 MDMin: 66 14:03:24 -3053.185184 0.0065 MDMin: 67 14:03:24 -3053.185220 0.0157 MDMin: 68 14:03:24 -3053.185292 0.0038 MDMin: 69 14:03:25 -3053.185303 0.0025 MDMin: 70 14:03:25 -3053.185325 0.0025 MDMin: 71 14:03:26 -3053.185357 0.0024 MDMin: 72 14:03:26 -3053.185386 0.0024 MDMin: 73 14:03:26 -3053.185420 0.0056 MDMin: 74 14:03:27 -3053.185436 0.0022 MDMin: 75 14:03:27 -3053.185440 0.0021 MDMin: 76 14:03:27 -3053.185463 0.0021 MDMin: 77 14:03:28 -3053.185494 0.0027 MDMin: 78 14:03:28 -3053.185508 0.0046 MDMin: 79 14:03:28 -3053.185516 0.0019 MDMin: 80 14:03:29 -3053.185526 0.0019 MDMin: 81 14:03:29 -3053.185545 0.0018 MDMin: 82 14:03:29 -3053.185564 0.0027 MDMin: 83 14:03:30 -3053.185585 0.0034 MDMin: 84 14:03:30 -3053.185591 0.0017 MDMin: 85 14:03:30 -3053.185602 0.0016 MDMin: 86 14:03:31 -3053.185610 0.0017 MDMin: 87 14:03:31 -3053.185621 0.0026 MDMin: 88 14:03:32 -3053.185635 0.0046 MDMin: 89 14:03:32 -3053.185643 0.0017 MDMin: 90 14:03:32 -3053.185646 0.0014 MDMin: 91 14:03:33 -3053.185649 0.0014 MDMin: 92 14:03:33 -3053.185651 0.0013 MDMin: 93 14:03:33 -3053.185658 0.0015 MDMin: 94 14:03:34 -3053.185665 0.0013 MDMin: 95 14:03:34 -3053.185668 0.0013 MDMin: 96 14:03:35 -3053.185674 0.0012 MDMin: 97 14:03:35 -3053.185681 0.0016 MDMin: 98 14:03:36 -3053.185690 0.0022 MDMin: 99 14:03:36 -3053.185694 0.0024 MDMin: 100 14:03:37 -3053.185697 0.0010 MDMin: 101 14:03:37 -3053.185701 0.0012 MDMin: 102 14:03:37 -3053.185699 0.0015 MDMin: 103 14:03:38 -3053.185707 0.0023 MDMin: 104 14:03:39 -3053.185713 0.0031 MDMin: 105 14:03:39 -3053.185717 0.0010 Optimization terminated successfully. Current function value: 3053.183106 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2812283497 Migration Energy: 0.551057342275 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5509362979468051, 1.278469058106225] [5, 0.5510301569058811, 1.2791690270780691] [6, 0.5510573422748166, 1.28122834970236] [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: [0.5509362979468051, 0.5510301569058811] Fitting Results: (array([ 0.55112863, -0.01230937]), 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: [0.5510301569058811, 0.5510573422748166] Fitting Results: (array([ 0.55109468, -0.00806599]), 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: [0.5509362979468051, 0.5510301569058811, 0.5510573422748166] Fitting Results: (array([ 0.5511137 , -0.01123029]), array([6.2459229e-11]), 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: [1.278469058106225, 1.2791690270780691] Fitting Results: (array([ 1.27990342, -0.09179921]), 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: [1.2791690270780691, 1.28122834970236] Fitting Results: (array([ 1.28405709, -0.61100781]), 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: [1.278469058106225, 1.2791690270780691, 1.28122834970236] Fitting Results: (array([ 1.28173025, -0.22383289]), array([9.3509534e-07]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5510946848145634, 9.0415254571066e-05] Vacancy Formation Energy: [1.2840570895708916, 0.002327679094541803] FIRE Uncertainty: 6.25125626357e-05 [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" 0.5510946848145634 "source-unit" "eV" "source-std-uncert-value" 9.0415254571066e-05 } "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" 3.6149590373 "source-unit" "angstrom" } "host-b" { "source-value" 3.6149590373 "source-unit" "angstrom" } "host-c" { "source-value" 3.6149590373 "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" 1.2840570895708916 "source-unit" "eV" "source-std-uncert-value" 0.002327679094541803 } "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" 3.6149590373 "source-unit" "angstrom" } "host-b" { "source-value" 3.6149590373 "source-unit" "angstrom" } "host-c" { "source-value" 3.6149590373 "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" -14.159978640792346 "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" 3.6149590373 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6149590373 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6149590373 "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" ] } } ]