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_Mendelev_Kramer_Cu__MO_945691923444_004 fcc [3.6390874385800003] 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 01:55:41 -834.807261 0.8208 MDMin: 1 01:55:41 -834.868552 0.7053 MDMin: 2 01:55:41 -834.993692 0.4098 MDMin: 3 01:55:41 -835.085826 0.1453 MDMin: 4 01:55:41 -835.126714 0.0695 MDMin: 5 01:55:41 -835.138692 0.0786 MDMin: 6 01:55:42 -835.142410 0.0415 MDMin: 7 01:55:42 -835.145720 0.0372 MDMin: 8 01:55:42 -835.148520 0.0487 MDMin: 9 01:55:42 -835.150684 0.0662 MDMin: 10 01:55:42 -835.151697 0.0421 MDMin: 11 01:55:42 -835.152546 0.0240 MDMin: 12 01:55:42 -835.153605 0.0265 MDMin: 13 01:55:42 -835.154804 0.0384 MDMin: 14 01:55:43 -835.155665 0.0471 MDMin: 15 01:55:43 -835.156135 0.0203 MDMin: 16 01:55:43 -835.156730 0.0168 MDMin: 17 01:55:43 -835.157461 0.0197 MDMin: 18 01:55:43 -835.158194 0.0263 MDMin: 19 01:55:43 -835.158628 0.0262 MDMin: 20 01:55:43 -835.158887 0.0138 MDMin: 21 01:55:43 -835.159268 0.0130 MDMin: 22 01:55:43 -835.159780 0.0125 MDMin: 23 01:55:43 -835.160243 0.0195 MDMin: 24 01:55:44 -835.160454 0.0117 MDMin: 25 01:55:44 -835.160608 0.0107 MDMin: 26 01:55:44 -835.160853 0.0101 MDMin: 27 01:55:44 -835.161166 0.0097 MDMin: 28 01:55:44 -835.161510 0.0129 MDMin: 29 01:55:44 -835.161663 0.0120 MDMin: 30 01:55:44 -835.161715 0.0084 MDMin: 31 01:55:45 -835.161849 0.0079 MDMin: 32 01:55:45 -835.162000 0.0077 MDMin: 33 01:55:45 -835.162153 0.0084 MDMin: 34 01:55:45 -835.162232 0.0071 MDMin: 35 01:55:45 -835.162300 0.0065 MDMin: 36 01:55:45 -835.162389 0.0061 MDMin: 37 01:55:45 -835.162494 0.0060 MDMin: 38 01:55:45 -835.162588 0.0065 MDMin: 39 01:55:46 -835.162628 0.0053 MDMin: 40 01:55:46 -835.162676 0.0050 MDMin: 41 01:55:46 -835.162735 0.0048 MDMin: 42 01:55:46 -835.162807 0.0047 MDMin: 43 01:55:46 -835.162851 0.0047 MDMin: 44 01:55:46 -835.162873 0.0040 MDMin: 45 01:55:46 -835.162908 0.0038 MDMin: 46 01:55:46 -835.162954 0.0036 MDMin: 47 01:55:46 -835.163008 0.0034 MDMin: 48 01:55:47 -835.163044 0.0048 MDMin: 49 01:55:47 -835.163052 0.0030 MDMin: 50 01:55:47 -835.163072 0.0029 MDMin: 51 01:55:47 -835.163091 0.0028 MDMin: 52 01:55:47 -835.163108 0.0026 MDMin: 53 01:55:47 -835.163122 0.0025 MDMin: 54 01:55:47 -835.163137 0.0024 MDMin: 55 01:55:47 -835.163150 0.0022 MDMin: 56 01:55:48 -835.163162 0.0022 MDMin: 57 01:55:48 -835.163173 0.0020 MDMin: 58 01:55:48 -835.163183 0.0020 MDMin: 59 01:55:48 -835.163193 0.0019 MDMin: 60 01:55:48 -835.163201 0.0019 MDMin: 61 01:55:48 -835.163210 0.0019 MDMin: 62 01:55:48 -835.163216 0.0018 MDMin: 63 01:55:48 -835.163223 0.0018 MDMin: 64 01:55:48 -835.163229 0.0018 MDMin: 65 01:55:49 -835.163235 0.0018 MDMin: 66 01:55:49 -835.163239 0.0017 MDMin: 67 01:55:49 -835.163245 0.0012 MDMin: 68 01:55:49 -835.163248 0.0019 MDMin: 69 01:55:49 -835.163253 0.0015 MDMin: 70 01:55:49 -835.163257 0.0017 MDMin: 71 01:55:49 -835.163260 0.0015 MDMin: 72 01:55:49 -835.163263 0.0017 MDMin: 73 01:55:49 -835.163266 0.0016 MDMin: 74 01:55:50 -835.163270 0.0016 MDMin: 75 01:55:50 -835.163272 0.0015 MDMin: 76 01:55:50 -835.163275 0.0011 MDMin: 77 01:55:50 -835.163276 0.0018 MDMin: 78 01:55:50 -835.163279 0.0014 MDMin: 79 01:55:50 -835.163281 0.0015 MDMin: 80 01:55:50 -835.163283 0.0014 MDMin: 81 01:55:50 -835.163285 0.0016 MDMin: 82 01:55:50 -835.163287 0.0015 MDMin: 83 01:55:50 -835.163289 0.0010 Optimization terminated successfully. Current function value: 835.158670 Iterations: 15 Function evaluations: 30 Formation Energy: 1.04920206725 Migration Energy: 0.986761077911 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 01:55:53 -1635.887619 0.8213 MDMin: 1 01:55:53 -1635.948984 0.7057 MDMin: 2 01:55:53 -1636.074265 0.4100 MDMin: 3 01:55:54 -1636.166462 0.1452 MDMin: 4 01:55:54 -1636.207359 0.0697 MDMin: 5 01:55:54 -1636.219271 0.0790 MDMin: 6 01:55:54 -1636.222811 0.0423 MDMin: 7 01:55:54 -1636.225941 0.0371 MDMin: 8 01:55:55 -1636.228441 0.0444 MDMin: 9 01:55:55 -1636.230355 0.0569 MDMin: 10 01:55:55 -1636.231277 0.0394 MDMin: 11 01:55:55 -1636.232019 0.0222 MDMin: 12 01:55:55 -1636.232946 0.0216 MDMin: 13 01:55:56 -1636.234031 0.0314 MDMin: 14 01:55:56 -1636.234858 0.0445 MDMin: 15 01:55:56 -1636.235302 0.0197 MDMin: 16 01:55:56 -1636.235809 0.0155 MDMin: 17 01:55:56 -1636.236443 0.0177 MDMin: 18 01:55:57 -1636.237114 0.0220 MDMin: 19 01:55:57 -1636.237595 0.0261 MDMin: 20 01:55:57 -1636.237876 0.0126 MDMin: 21 01:55:57 -1636.238256 0.0121 MDMin: 22 01:55:58 -1636.238756 0.0128 MDMin: 23 01:55:58 -1636.239231 0.0196 MDMin: 24 01:55:58 -1636.239504 0.0145 MDMin: 25 01:55:58 -1636.239689 0.0101 MDMin: 26 01:55:59 -1636.239965 0.0095 MDMin: 27 01:55:59 -1636.240331 0.0095 MDMin: 28 01:55:59 -1636.240713 0.0142 MDMin: 29 01:55:59 -1636.240899 0.0100 MDMin: 30 01:56:00 -1636.241005 0.0080 MDMin: 31 01:56:00 -1636.241196 0.0076 MDMin: 32 01:56:00 -1636.241465 0.0073 MDMin: 33 01:56:00 -1636.241802 0.0068 MDMin: 34 01:56:01 -1636.242143 0.0089 MDMin: 35 01:56:01 -1636.242303 0.0156 MDMin: 36 01:56:01 -1636.242333 0.0070 MDMin: 37 01:56:01 -1636.242430 0.0063 MDMin: 38 01:56:01 -1636.242505 0.0056 MDMin: 39 01:56:02 -1636.242612 0.0055 MDMin: 40 01:56:02 -1636.242735 0.0054 MDMin: 41 01:56:02 -1636.242854 0.0058 MDMin: 42 01:56:02 -1636.242912 0.0050 MDMin: 43 01:56:02 -1636.242974 0.0048 MDMin: 44 01:56:03 -1636.243051 0.0046 MDMin: 45 01:56:03 -1636.243147 0.0047 MDMin: 46 01:56:03 -1636.243224 0.0053 MDMin: 47 01:56:03 -1636.243266 0.0042 MDMin: 48 01:56:03 -1636.243312 0.0040 MDMin: 49 01:56:04 -1636.243376 0.0039 MDMin: 50 01:56:04 -1636.243447 0.0039 MDMin: 51 01:56:04 -1636.243500 0.0044 MDMin: 52 01:56:04 -1636.243526 0.0034 MDMin: 53 01:56:04 -1636.243563 0.0033 MDMin: 54 01:56:05 -1636.243615 0.0032 MDMin: 55 01:56:05 -1636.243672 0.0036 MDMin: 56 01:56:05 -1636.243715 0.0051 MDMin: 57 01:56:05 -1636.243731 0.0028 MDMin: 58 01:56:05 -1636.243757 0.0027 MDMin: 59 01:56:06 -1636.243796 0.0026 MDMin: 60 01:56:06 -1636.243839 0.0032 MDMin: 61 01:56:06 -1636.243870 0.0052 MDMin: 62 01:56:06 -1636.243876 0.0024 MDMin: 63 01:56:06 -1636.243893 0.0024 MDMin: 64 01:56:07 -1636.243910 0.0022 MDMin: 65 01:56:07 -1636.243923 0.0021 MDMin: 66 01:56:07 -1636.243939 0.0021 MDMin: 67 01:56:07 -1636.243953 0.0020 MDMin: 68 01:56:08 -1636.243966 0.0019 MDMin: 69 01:56:08 -1636.243978 0.0019 MDMin: 70 01:56:08 -1636.243989 0.0018 MDMin: 71 01:56:08 -1636.244002 0.0018 MDMin: 72 01:56:09 -1636.244012 0.0017 MDMin: 73 01:56:09 -1636.244023 0.0017 MDMin: 74 01:56:09 -1636.244031 0.0019 MDMin: 75 01:56:09 -1636.244040 0.0016 MDMin: 76 01:56:09 -1636.244049 0.0018 MDMin: 77 01:56:10 -1636.244057 0.0016 MDMin: 78 01:56:10 -1636.244065 0.0017 MDMin: 79 01:56:10 -1636.244071 0.0016 MDMin: 80 01:56:10 -1636.244079 0.0017 MDMin: 81 01:56:10 -1636.244085 0.0016 MDMin: 82 01:56:11 -1636.244092 0.0012 MDMin: 83 01:56:11 -1636.244097 0.0018 MDMin: 84 01:56:11 -1636.244103 0.0014 MDMin: 85 01:56:11 -1636.244108 0.0017 MDMin: 86 01:56:11 -1636.244112 0.0015 MDMin: 87 01:56:12 -1636.244118 0.0016 MDMin: 88 01:56:12 -1636.244121 0.0015 MDMin: 89 01:56:12 -1636.244126 0.0010 MDMin: 90 01:56:12 -1636.244129 0.0017 MDMin: 91 01:56:12 -1636.244134 0.0014 MDMin: 92 01:56:13 -1636.244137 0.0016 MDMin: 93 01:56:13 -1636.244140 0.0014 MDMin: 94 01:56:13 -1636.244144 0.0016 MDMin: 95 01:56:13 -1636.244146 0.0015 MDMin: 96 01:56:14 -1636.244150 0.0010 Optimization terminated successfully. Current function value: 1636.239533 Iterations: 15 Function evaluations: 30 Formation Energy: 1.04865276232 Migration Energy: 0.986803102802 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 01:56:17 -2830.941953 0.8209 MDMin: 1 01:56:17 -2831.003323 0.7054 MDMin: 2 01:56:17 -2831.128629 0.4099 MDMin: 3 01:56:18 -2831.220861 0.1453 MDMin: 4 01:56:18 -2831.261768 0.0697 MDMin: 5 01:56:18 -2831.273687 0.0791 MDMin: 6 01:56:19 -2831.277221 0.0425 MDMin: 7 01:56:19 -2831.280350 0.0371 MDMin: 8 01:56:19 -2831.282828 0.0443 MDMin: 9 01:56:19 -2831.284701 0.0558 MDMin: 10 01:56:20 -2831.285579 0.0375 MDMin: 11 01:56:20 -2831.286295 0.0214 MDMin: 12 01:56:20 -2831.287178 0.0205 MDMin: 13 01:56:21 -2831.288203 0.0291 MDMin: 14 01:56:21 -2831.288968 0.0406 MDMin: 15 01:56:21 -2831.289381 0.0190 MDMin: 16 01:56:22 -2831.289849 0.0151 MDMin: 17 01:56:22 -2831.290422 0.0171 MDMin: 18 01:56:22 -2831.291008 0.0206 MDMin: 19 01:56:22 -2831.291419 0.0217 MDMin: 20 01:56:23 -2831.291686 0.0121 MDMin: 21 01:56:23 -2831.292035 0.0117 MDMin: 22 01:56:23 -2831.292490 0.0123 MDMin: 23 01:56:24 -2831.292911 0.0180 MDMin: 24 01:56:24 -2831.293163 0.0135 MDMin: 25 01:56:24 -2831.293349 0.0096 MDMin: 26 01:56:25 -2831.293608 0.0089 MDMin: 27 01:56:25 -2831.293941 0.0090 MDMin: 28 01:56:25 -2831.294273 0.0132 MDMin: 29 01:56:26 -2831.294436 0.0091 MDMin: 30 01:56:26 -2831.294564 0.0074 MDMin: 31 01:56:26 -2831.294754 0.0072 MDMin: 32 01:56:27 -2831.295006 0.0069 MDMin: 33 01:56:27 -2831.295273 0.0092 MDMin: 34 01:56:27 -2831.295410 0.0078 MDMin: 35 01:56:28 -2831.295487 0.0060 MDMin: 36 01:56:28 -2831.295625 0.0057 MDMin: 37 01:56:28 -2831.295822 0.0055 MDMin: 38 01:56:29 -2831.296070 0.0053 MDMin: 39 01:56:29 -2831.296328 0.0080 MDMin: 40 01:56:29 -2831.296447 0.0090 MDMin: 41 01:56:29 -2831.296471 0.0053 MDMin: 42 01:56:30 -2831.296549 0.0047 MDMin: 43 01:56:30 -2831.296625 0.0045 MDMin: 44 01:56:30 -2831.296719 0.0044 MDMin: 45 01:56:31 -2831.296819 0.0045 MDMin: 46 01:56:31 -2831.296903 0.0043 MDMin: 47 01:56:31 -2831.296959 0.0041 MDMin: 48 01:56:31 -2831.297025 0.0038 MDMin: 49 01:56:32 -2831.297103 0.0038 MDMin: 50 01:56:32 -2831.297186 0.0038 MDMin: 51 01:56:32 -2831.297243 0.0038 MDMin: 52 01:56:33 -2831.297289 0.0034 MDMin: 53 01:56:33 -2831.297342 0.0034 MDMin: 54 01:56:33 -2831.297410 0.0033 MDMin: 55 01:56:34 -2831.297473 0.0034 MDMin: 56 01:56:34 -2831.297517 0.0032 MDMin: 57 01:56:34 -2831.297550 0.0030 MDMin: 58 01:56:34 -2831.297597 0.0029 MDMin: 59 01:56:35 -2831.297651 0.0030 MDMin: 60 01:56:35 -2831.297703 0.0031 MDMin: 61 01:56:35 -2831.297733 0.0028 MDMin: 62 01:56:36 -2831.297762 0.0026 MDMin: 63 01:56:36 -2831.297800 0.0026 MDMin: 64 01:56:36 -2831.297845 0.0026 MDMin: 65 01:56:37 -2831.297885 0.0027 MDMin: 66 01:56:37 -2831.297907 0.0024 MDMin: 67 01:56:37 -2831.297932 0.0023 MDMin: 68 01:56:37 -2831.297964 0.0023 MDMin: 69 01:56:38 -2831.298001 0.0023 MDMin: 70 01:56:38 -2831.298030 0.0023 MDMin: 71 01:56:38 -2831.298048 0.0021 MDMin: 72 01:56:39 -2831.298068 0.0020 MDMin: 73 01:56:39 -2831.298096 0.0020 MDMin: 74 01:56:39 -2831.298127 0.0020 MDMin: 75 01:56:39 -2831.298148 0.0021 MDMin: 76 01:56:40 -2831.298162 0.0018 MDMin: 77 01:56:40 -2831.298178 0.0018 MDMin: 78 01:56:40 -2831.298203 0.0019 MDMin: 79 01:56:41 -2831.298228 0.0020 MDMin: 80 01:56:41 -2831.298247 0.0029 MDMin: 81 01:56:41 -2831.298256 0.0018 MDMin: 82 01:56:42 -2831.298270 0.0016 MDMin: 83 01:56:42 -2831.298289 0.0019 MDMin: 84 01:56:42 -2831.298309 0.0027 MDMin: 85 01:56:42 -2831.298323 0.0027 MDMin: 86 01:56:43 -2831.298328 0.0014 MDMin: 87 01:56:43 -2831.298338 0.0018 MDMin: 88 01:56:43 -2831.298354 0.0017 MDMin: 89 01:56:44 -2831.298373 0.0021 MDMin: 90 01:56:44 -2831.298391 0.0030 MDMin: 91 01:56:44 -2831.298398 0.0016 MDMin: 92 01:56:44 -2831.298404 0.0012 MDMin: 93 01:56:45 -2831.298411 0.0017 MDMin: 94 01:56:45 -2831.298422 0.0017 MDMin: 95 01:56:45 -2831.298435 0.0020 MDMin: 96 01:56:46 -2831.298446 0.0018 MDMin: 97 01:56:46 -2831.298450 0.0015 MDMin: 98 01:56:47 -2831.298456 0.0016 MDMin: 99 01:56:47 -2831.298464 0.0017 MDMin: 100 01:56:47 -2831.298475 0.0020 MDMin: 101 01:56:48 -2831.298484 0.0024 MDMin: 102 01:56:48 -2831.298494 0.0025 MDMin: 103 01:56:48 -2831.298496 0.0010 Optimization terminated successfully. Current function value: 2831.293879 Iterations: 15 Function evaluations: 30 Formation Energy: 1.04839207589 Migration Energy: 0.987017264346 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9867610779109555, 1.0492020672481885] [5, 0.9868031028024689, 1.048652762321126] [6, 0.9870172643459227, 1.0483920758924796] [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: [0.9867610779109555, 0.9868031028024689] Fitting Results: (array([ 0.98684719, -0.00551146]), 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: [0.9868031028024689, 0.9870172643459227] Fitting Results: (array([ 0.98731144, -0.06354244]), 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: [0.9867610779109555, 0.9868031028024689, 0.9870172643459227] Fitting Results: (array([ 0.98705138, -0.02026862]), array([1.16813185e-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: [1.0492020672481885, 1.048652762321126] Fitting Results: (array([1.04807644, 0.07203999]), 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: [1.048652762321126, 1.0483920758924796] Fitting Results: (array([1.04803399, 0.07734652]), 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: [1.0492020672481885, 1.048652762321126, 1.0483920758924796] Fitting Results: (array([1.04805777, 0.07338943]), array([9.76773271e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9873114422902277, 0.00026120965415430737] Vacancy Formation Energy: [1.048033990138845, 2.9386874560278356e-05] FIRE Uncertainty: 1.72637987816e-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" 0.9873114422902277 "source-unit" "eV" "source-std-uncert-value" 0.00026120965415430737 } "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" 3.6390874385800003 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390874385800003 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390874385800003 "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" 1.048033990138845 "source-unit" "eV" "source-std-uncert-value" 2.9386874560278356e-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" 3.6390874385800003 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390874385800003 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390874385800003 "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" -13.13246483661716 "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" 3.6390874385800003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6390874385800003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6390874385800003 "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" ] } } ]