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_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 fcc [3.639085099101067] 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 11:49:53 -834.807329 0.8210 MDMin: 1 11:49:55 -834.868625 0.7054 MDMin: 2 11:49:55 -834.993758 0.4097 MDMin: 3 11:49:56 -835.085866 0.1452 MDMin: 4 11:49:56 -835.126733 0.0692 MDMin: 5 11:49:57 -835.138711 0.0799 MDMin: 6 11:49:58 -835.142412 0.0432 MDMin: 7 11:49:59 -835.145716 0.0371 MDMin: 8 11:50:00 -835.148493 0.0518 MDMin: 9 11:50:00 -835.150572 0.0676 MDMin: 10 11:50:01 -835.151513 0.0345 MDMin: 11 11:50:02 -835.152407 0.0231 MDMin: 12 11:50:03 -835.153525 0.0283 MDMin: 13 11:50:05 -835.154734 0.0428 MDMin: 14 11:50:05 -835.155566 0.0474 MDMin: 15 11:50:06 -835.156043 0.0185 MDMin: 16 11:50:07 -835.156667 0.0170 MDMin: 17 11:50:08 -835.157435 0.0196 MDMin: 18 11:50:10 -835.158220 0.0269 MDMin: 19 11:50:12 -835.158628 0.0218 MDMin: 20 11:50:13 -835.158891 0.0139 MDMin: 21 11:50:14 -835.159282 0.0129 MDMin: 22 11:50:16 -835.159793 0.0127 MDMin: 23 11:50:16 -835.160295 0.0199 MDMin: 24 11:50:17 -835.160499 0.0121 MDMin: 25 11:50:18 -835.160638 0.0106 MDMin: 26 11:50:19 -835.160871 0.0100 MDMin: 27 11:50:21 -835.161192 0.0094 MDMin: 28 11:50:21 -835.161565 0.0093 MDMin: 29 11:50:23 -835.161829 0.0229 MDMin: 30 11:50:24 -835.161876 0.0082 MDMin: 31 11:50:26 -835.162012 0.0081 MDMin: 32 11:50:27 -835.162104 0.0073 MDMin: 33 11:50:28 -835.162199 0.0071 MDMin: 34 11:50:29 -835.162300 0.0066 MDMin: 35 11:50:29 -835.162400 0.0067 MDMin: 36 11:50:30 -835.162477 0.0061 MDMin: 37 11:50:31 -835.162533 0.0058 MDMin: 38 11:50:32 -835.162598 0.0054 MDMin: 39 11:50:34 -835.162666 0.0054 MDMin: 40 11:50:34 -835.162731 0.0052 MDMin: 41 11:50:35 -835.162771 0.0049 MDMin: 42 11:50:36 -835.162810 0.0044 MDMin: 43 11:50:37 -835.162851 0.0043 MDMin: 44 11:50:39 -835.162900 0.0040 MDMin: 45 11:50:39 -835.162936 0.0041 MDMin: 46 11:50:40 -835.162960 0.0036 MDMin: 47 11:50:41 -835.162984 0.0035 MDMin: 48 11:50:42 -835.163017 0.0032 MDMin: 49 11:50:44 -835.163046 0.0035 MDMin: 50 11:50:45 -835.163068 0.0031 MDMin: 51 11:50:45 -835.163080 0.0028 MDMin: 52 11:50:47 -835.163099 0.0026 MDMin: 53 11:50:48 -835.163120 0.0026 MDMin: 54 11:50:49 -835.163142 0.0032 MDMin: 55 11:50:50 -835.163154 0.0024 MDMin: 56 11:50:51 -835.163161 0.0021 MDMin: 57 11:50:52 -835.163174 0.0021 MDMin: 58 11:50:53 -835.163188 0.0022 MDMin: 59 11:50:54 -835.163204 0.0029 MDMin: 60 11:50:56 -835.163211 0.0024 MDMin: 61 11:50:57 -835.163217 0.0016 MDMin: 62 11:50:59 -835.163223 0.0020 MDMin: 63 11:50:59 -835.163232 0.0020 MDMin: 64 11:51:01 -835.163242 0.0026 MDMin: 65 11:51:01 -835.163247 0.0017 MDMin: 66 11:51:02 -835.163249 0.0017 MDMin: 67 11:51:03 -835.163252 0.0017 MDMin: 68 11:51:05 -835.163259 0.0019 MDMin: 69 11:51:06 -835.163265 0.0021 MDMin: 70 11:51:07 -835.163273 0.0018 MDMin: 71 11:51:08 -835.163275 0.0020 MDMin: 72 11:51:09 -835.163277 0.0010 Optimization terminated successfully. Current function value: 835.158655 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0492100130131803 Migration Energy: 0.9867741132617311 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:51:16 -1635.887640 0.8217 MDMin: 1 11:51:17 -1635.949025 0.7060 MDMin: 2 11:51:18 -1636.074325 0.4101 MDMin: 3 11:51:19 -1636.166511 0.1452 MDMin: 4 11:51:20 -1636.207394 0.0701 MDMin: 5 11:51:22 -1636.219295 0.0791 MDMin: 6 11:51:23 -1636.222820 0.0429 MDMin: 7 11:51:25 -1636.225946 0.0370 MDMin: 8 11:51:26 -1636.228432 0.0485 MDMin: 9 11:51:28 -1636.230294 0.0635 MDMin: 10 11:51:30 -1636.231147 0.0379 MDMin: 11 11:51:31 -1636.231906 0.0228 MDMin: 12 11:51:32 -1636.232864 0.0221 MDMin: 13 11:51:33 -1636.233967 0.0329 MDMin: 14 11:51:35 -1636.234792 0.0449 MDMin: 15 11:51:36 -1636.235237 0.0193 MDMin: 16 11:51:38 -1636.235764 0.0154 MDMin: 17 11:51:39 -1636.236413 0.0174 MDMin: 18 11:51:40 -1636.237073 0.0253 MDMin: 19 11:51:41 -1636.237499 0.0202 MDMin: 20 11:51:42 -1636.237776 0.0126 MDMin: 21 11:51:43 -1636.238167 0.0125 MDMin: 22 11:51:45 -1636.238676 0.0129 MDMin: 23 11:51:47 -1636.239140 0.0190 MDMin: 24 11:51:48 -1636.239388 0.0125 MDMin: 25 11:51:49 -1636.239597 0.0105 MDMin: 26 11:51:50 -1636.239888 0.0094 MDMin: 27 11:51:51 -1636.240257 0.0104 MDMin: 28 11:51:53 -1636.240600 0.0195 MDMin: 29 11:51:54 -1636.240757 0.0096 MDMin: 30 11:51:55 -1636.240914 0.0080 MDMin: 31 11:51:57 -1636.241126 0.0082 MDMin: 32 11:51:58 -1636.241397 0.0087 MDMin: 33 11:51:58 -1636.241617 0.0121 MDMin: 34 11:52:00 -1636.241724 0.0069 MDMin: 35 11:52:01 -1636.241851 0.0070 MDMin: 36 11:52:03 -1636.242016 0.0063 MDMin: 37 11:52:04 -1636.242212 0.0074 MDMin: 38 11:52:04 -1636.242346 0.0104 MDMin: 39 11:52:05 -1636.242413 0.0060 MDMin: 40 11:52:06 -1636.242516 0.0055 MDMin: 41 11:52:07 -1636.242654 0.0056 MDMin: 42 11:52:07 -1636.242817 0.0066 MDMin: 43 11:52:09 -1636.242921 0.0086 MDMin: 44 11:52:10 -1636.242954 0.0050 MDMin: 45 11:52:11 -1636.243028 0.0045 MDMin: 46 11:52:12 -1636.243124 0.0048 MDMin: 47 11:52:14 -1636.243221 0.0062 MDMin: 48 11:52:15 -1636.243272 0.0047 MDMin: 49 11:52:16 -1636.243305 0.0040 MDMin: 50 11:52:18 -1636.243357 0.0039 MDMin: 51 11:52:19 -1636.243430 0.0036 MDMin: 52 11:52:20 -1636.243509 0.0041 MDMin: 53 11:52:21 -1636.243559 0.0057 MDMin: 54 11:52:22 -1636.243574 0.0033 MDMin: 55 11:52:24 -1636.243609 0.0033 MDMin: 56 11:52:25 -1636.243656 0.0030 MDMin: 57 11:52:26 -1636.243701 0.0036 MDMin: 58 11:52:27 -1636.243728 0.0030 MDMin: 59 11:52:28 -1636.243745 0.0029 MDMin: 60 11:52:29 -1636.243772 0.0026 MDMin: 61 11:52:30 -1636.243806 0.0027 MDMin: 62 11:52:31 -1636.243842 0.0033 MDMin: 63 11:52:33 -1636.243864 0.0029 MDMin: 64 11:52:34 -1636.243873 0.0023 MDMin: 65 11:52:36 -1636.243891 0.0023 MDMin: 66 11:52:37 -1636.243917 0.0021 MDMin: 67 11:52:38 -1636.243948 0.0024 MDMin: 68 11:52:39 -1636.243983 0.0029 MDMin: 69 11:52:39 -1636.244000 0.0029 MDMin: 70 11:52:40 -1636.244003 0.0019 MDMin: 71 11:52:42 -1636.244012 0.0019 MDMin: 72 11:52:43 -1636.244021 0.0017 MDMin: 73 11:52:45 -1636.244031 0.0018 MDMin: 74 11:52:45 -1636.244042 0.0018 MDMin: 75 11:52:47 -1636.244053 0.0018 MDMin: 76 11:52:47 -1636.244059 0.0016 MDMin: 77 11:52:48 -1636.244067 0.0017 MDMin: 78 11:52:49 -1636.244074 0.0017 MDMin: 79 11:52:51 -1636.244084 0.0018 MDMin: 80 11:52:51 -1636.244090 0.0018 MDMin: 81 11:52:52 -1636.244096 0.0012 MDMin: 82 11:52:54 -1636.244101 0.0018 MDMin: 83 11:52:55 -1636.244108 0.0016 MDMin: 84 11:52:56 -1636.244115 0.0018 MDMin: 85 11:52:56 -1636.244120 0.0016 MDMin: 86 11:52:57 -1636.244124 0.0011 MDMin: 87 11:52:58 -1636.244127 0.0017 MDMin: 88 11:52:59 -1636.244132 0.0015 MDMin: 89 11:53:00 -1636.244137 0.0016 MDMin: 90 11:53:01 -1636.244139 0.0014 MDMin: 91 11:53:02 -1636.244143 0.0010 MDMin: 92 11:53:03 -1636.244145 0.0017 MDMin: 93 11:53:05 -1636.244150 0.0014 MDMin: 94 11:53:06 -1636.244152 0.0015 MDMin: 95 11:53:07 -1636.244155 0.0013 MDMin: 96 11:53:07 -1636.244157 0.0015 MDMin: 97 11:53:08 -1636.244160 0.0015 MDMin: 98 11:53:10 -1636.244163 0.0009 Optimization terminated successfully. Current function value: 1636.239547 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0486737888259086 Migration Energy: 0.9867790203909408 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:53:14 -2830.941962 0.8208 MDMin: 1 11:53:15 -2831.003323 0.7052 MDMin: 2 11:53:17 -2831.128615 0.4099 MDMin: 3 11:53:17 -2831.220864 0.1453 MDMin: 4 11:53:18 -2831.261783 0.0700 MDMin: 5 11:53:19 -2831.273702 0.0793 MDMin: 6 11:53:20 -2831.277232 0.0420 MDMin: 7 11:53:21 -2831.280360 0.0372 MDMin: 8 11:53:21 -2831.282833 0.0446 MDMin: 9 11:53:22 -2831.284680 0.0556 MDMin: 10 11:53:23 -2831.285518 0.0350 MDMin: 11 11:53:24 -2831.286236 0.0247 MDMin: 12 11:53:25 -2831.287138 0.0220 MDMin: 13 11:53:26 -2831.288179 0.0296 MDMin: 14 11:53:27 -2831.288958 0.0398 MDMin: 15 11:53:28 -2831.289366 0.0188 MDMin: 16 11:53:29 -2831.289832 0.0148 MDMin: 17 11:53:30 -2831.290397 0.0167 MDMin: 18 11:53:31 -2831.290962 0.0232 MDMin: 19 11:53:32 -2831.291339 0.0173 MDMin: 20 11:53:33 -2831.291605 0.0120 MDMin: 21 11:53:33 -2831.291959 0.0121 MDMin: 22 11:53:34 -2831.292409 0.0124 MDMin: 23 11:53:36 -2831.292804 0.0170 MDMin: 24 11:53:37 -2831.293029 0.0106 MDMin: 25 11:53:38 -2831.293239 0.0100 MDMin: 26 11:53:39 -2831.293511 0.0088 MDMin: 27 11:53:40 -2831.293852 0.0100 MDMin: 28 11:53:41 -2831.294119 0.0153 MDMin: 29 11:53:42 -2831.294268 0.0085 MDMin: 30 11:53:44 -2831.294445 0.0074 MDMin: 31 11:53:45 -2831.294671 0.0078 MDMin: 32 11:53:46 -2831.294926 0.0098 MDMin: 33 11:53:47 -2831.295109 0.0089 MDMin: 34 11:53:49 -2831.295205 0.0064 MDMin: 35 11:53:50 -2831.295353 0.0064 MDMin: 36 11:53:50 -2831.295548 0.0058 MDMin: 37 11:53:52 -2831.295771 0.0071 MDMin: 38 11:53:52 -2831.295903 0.0097 MDMin: 39 11:53:53 -2831.295966 0.0053 MDMin: 40 11:53:55 -2831.296081 0.0051 MDMin: 41 11:53:56 -2831.296246 0.0049 MDMin: 42 11:53:56 -2831.296456 0.0046 MDMin: 43 11:53:57 -2831.296693 0.0042 MDMin: 44 11:53:58 -2831.296935 0.0090 MDMin: 45 11:53:59 -2831.297034 0.0140 MDMin: 46 11:54:00 -2831.297051 0.0075 MDMin: 47 11:54:01 -2831.297107 0.0055 MDMin: 48 11:54:01 -2831.297153 0.0035 MDMin: 49 11:54:02 -2831.297214 0.0035 MDMin: 50 11:54:03 -2831.297295 0.0039 MDMin: 51 11:54:04 -2831.297372 0.0066 MDMin: 52 11:54:04 -2831.297414 0.0047 MDMin: 53 11:54:05 -2831.297449 0.0032 MDMin: 54 11:54:07 -2831.297500 0.0031 MDMin: 55 11:54:08 -2831.297564 0.0043 MDMin: 56 11:54:08 -2831.297626 0.0066 MDMin: 57 11:54:09 -2831.297662 0.0042 MDMin: 58 11:54:10 -2831.297690 0.0028 MDMin: 59 11:54:11 -2831.297732 0.0027 MDMin: 60 11:54:11 -2831.297783 0.0036 MDMin: 61 11:54:12 -2831.297834 0.0057 MDMin: 62 11:54:13 -2831.297863 0.0045 MDMin: 63 11:54:13 -2831.297883 0.0024 MDMin: 64 11:54:14 -2831.297913 0.0023 MDMin: 65 11:54:15 -2831.297952 0.0029 MDMin: 66 11:54:16 -2831.297988 0.0044 MDMin: 67 11:54:16 -2831.298009 0.0023 MDMin: 68 11:54:17 -2831.298026 0.0021 MDMin: 69 11:54:18 -2831.298051 0.0021 MDMin: 70 11:54:19 -2831.298083 0.0021 MDMin: 71 11:54:20 -2831.298110 0.0028 MDMin: 72 11:54:20 -2831.298126 0.0020 MDMin: 73 11:54:21 -2831.298142 0.0019 MDMin: 74 11:54:22 -2831.298163 0.0019 MDMin: 75 11:54:22 -2831.298189 0.0019 MDMin: 76 11:54:23 -2831.298209 0.0021 MDMin: 77 11:54:23 -2831.298221 0.0017 MDMin: 78 11:54:24 -2831.298235 0.0018 MDMin: 79 11:54:24 -2831.298253 0.0017 MDMin: 80 11:54:24 -2831.298275 0.0019 MDMin: 81 11:54:25 -2831.298288 0.0017 MDMin: 82 11:54:25 -2831.298297 0.0015 MDMin: 83 11:54:26 -2831.298309 0.0018 MDMin: 84 11:54:26 -2831.298325 0.0017 MDMin: 85 11:54:26 -2831.298344 0.0019 MDMin: 86 11:54:27 -2831.298355 0.0016 MDMin: 87 11:54:27 -2831.298361 0.0013 MDMin: 88 11:54:27 -2831.298371 0.0017 MDMin: 89 11:54:28 -2831.298384 0.0018 MDMin: 90 11:54:28 -2831.298402 0.0021 MDMin: 91 11:54:29 -2831.298416 0.0021 MDMin: 92 11:54:29 -2831.298422 0.0015 MDMin: 93 11:54:30 -2831.298429 0.0011 MDMin: 94 11:54:30 -2831.298437 0.0018 MDMin: 95 11:54:30 -2831.298447 0.0017 MDMin: 96 11:54:31 -2831.298457 0.0018 MDMin: 97 11:54:31 -2831.298461 0.0013 MDMin: 98 11:54:31 -2831.298466 0.0016 MDMin: 99 11:54:32 -2831.298472 0.0015 MDMin: 100 11:54:32 -2831.298480 0.0017 MDMin: 101 11:54:32 -2831.298486 0.0016 MDMin: 102 11:54:33 -2831.298490 0.0012 MDMin: 103 11:54:33 -2831.298494 0.0016 MDMin: 104 11:54:34 -2831.298499 0.0015 MDMin: 105 11:54:34 -2831.298505 0.0010 MDMin: 106 11:54:34 -2831.298508 0.0017 MDMin: 107 11:54:35 -2831.298512 0.0013 MDMin: 108 11:54:35 -2831.298515 0.0014 MDMin: 109 11:54:35 -2831.298519 0.0016 MDMin: 110 11:54:36 -2831.298523 0.0016 MDMin: 111 11:54:36 -2831.298527 0.0010 Optimization terminated successfully. Current function value: 2831.293909 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0484042302919079 Migration Energy: 0.9869946656990578 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9867741132617311, 1.0492100130131803] [5, 0.9867790203909408, 1.0486737888259086] [6, 0.9869946656990578, 1.0484042302919079] [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: [0.9867741132617311, 0.9867790203909408] Fitting Results: (array([ 9.86784169e-01, -6.43557929e-04]), 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: [0.9867790203909408, 0.9869946656990578] Fitting Results: (array([ 0.98729088, -0.06398267]), 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: [0.9867741132617311, 0.9867790203909408, 0.9869946656990578] Fitting Results: (array([ 0.98700703, -0.01675056]), array([1.39160548e-08]), 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: [1.0492100130131803, 1.0486737888259086] Fitting Results: (array([1.04811119, 0.07032448]), 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: [1.0486737888259086, 1.0484042302919079] Fitting Results: (array([1.04803396, 0.07997891]), 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: [1.0492100130131803, 1.0486737888259086, 1.0484042302919079] Fitting Results: (array([1.04807722, 0.07277958]), array([3.23314142e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9872908817816363, 0.00028385500041239187] Vacancy Formation Energy: [1.0480339575803685, 4.32664074070388e-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" 0.9872908817816363 "source-unit" "eV" "source-std-uncert-value" 0.00028385500041239187 } "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" 3.639085099101067 "source-unit" "angstrom" } "host-b" { "source-value" 3.639085099101067 "source-unit" "angstrom" } "host-c" { "source-value" 3.639085099101067 "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" 1.0480339575803685 "source-unit" "eV" "source-std-uncert-value" 4.32664074070388e-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" 3.639085099101067 "source-unit" "angstrom" } "host-b" { "source-value" 3.639085099101067 "source-unit" "angstrom" } "host-c" { "source-value" 3.639085099101067 "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" -13.13246492806832 "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" 3.639085099101067 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.639085099101067 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.639085099101067 "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" ] } } ]