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: Pb Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Pb__MO_958424213898_001 fcc [4.93958646059] 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 23:01:05 -510.728643 1.6810 MDMin: 1 23:01:05 -510.943910 1.3741 MDMin: 2 23:01:05 -511.322040 0.6591 MDMin: 3 23:01:05 -511.519939 0.1757 MDMin: 4 23:01:06 -511.584875 0.1662 MDMin: 5 23:01:06 -511.606036 0.1013 MDMin: 6 23:01:06 -511.616368 0.0476 MDMin: 7 23:01:06 -511.623741 0.0398 MDMin: 8 23:01:06 -511.631202 0.0314 MDMin: 9 23:01:06 -511.638132 0.0271 MDMin: 10 23:01:07 -511.643939 0.0524 MDMin: 11 23:01:07 -511.646698 0.0970 MDMin: 12 23:01:07 -511.647048 0.0747 MDMin: 13 23:01:07 -511.647850 0.0209 MDMin: 14 23:01:08 -511.649023 0.0176 MDMin: 15 23:01:08 -511.650381 0.0172 MDMin: 16 23:01:08 -511.651877 0.0157 MDMin: 17 23:01:08 -511.653317 0.0295 MDMin: 18 23:01:08 -511.654229 0.0287 MDMin: 19 23:01:09 -511.654587 0.0136 MDMin: 20 23:01:09 -511.655129 0.0132 MDMin: 21 23:01:09 -511.655820 0.0126 MDMin: 22 23:01:09 -511.656619 0.0116 MDMin: 23 23:01:10 -511.657427 0.0121 MDMin: 24 23:01:10 -511.658089 0.0291 MDMin: 25 23:01:10 -511.658287 0.0098 MDMin: 26 23:01:10 -511.658560 0.0095 MDMin: 27 23:01:11 -511.658906 0.0089 MDMin: 28 23:01:11 -511.659304 0.0086 MDMin: 29 23:01:11 -511.659701 0.0133 MDMin: 30 23:01:11 -511.659954 0.0158 MDMin: 31 23:01:12 -511.660044 0.0074 MDMin: 32 23:01:12 -511.660194 0.0070 MDMin: 33 23:01:12 -511.660381 0.0067 MDMin: 34 23:01:12 -511.660612 0.0061 MDMin: 35 23:01:12 -511.660856 0.0072 MDMin: 36 23:01:13 -511.661049 0.0123 MDMin: 37 23:01:13 -511.661102 0.0052 MDMin: 38 23:01:13 -511.661183 0.0050 MDMin: 39 23:01:13 -511.661288 0.0047 MDMin: 40 23:01:14 -511.661401 0.0043 MDMin: 41 23:01:14 -511.661539 0.0041 MDMin: 42 23:01:14 -511.661677 0.0038 MDMin: 43 23:01:14 -511.661762 0.0067 MDMin: 44 23:01:14 -511.661777 0.0039 MDMin: 45 23:01:15 -511.661809 0.0031 MDMin: 46 23:01:15 -511.661842 0.0031 MDMin: 47 23:01:15 -511.661884 0.0029 MDMin: 48 23:01:15 -511.661930 0.0030 MDMin: 49 23:01:15 -511.661975 0.0039 MDMin: 50 23:01:16 -511.661999 0.0039 MDMin: 51 23:01:16 -511.662013 0.0025 MDMin: 52 23:01:16 -511.662033 0.0024 MDMin: 53 23:01:16 -511.662059 0.0023 MDMin: 54 23:01:16 -511.662085 0.0022 MDMin: 55 23:01:17 -511.662119 0.0022 MDMin: 56 23:01:17 -511.662146 0.0031 MDMin: 57 23:01:17 -511.662156 0.0019 MDMin: 58 23:01:17 -511.662165 0.0018 MDMin: 59 23:01:17 -511.662176 0.0018 MDMin: 60 23:01:18 -511.662191 0.0016 MDMin: 61 23:01:18 -511.662209 0.0017 MDMin: 62 23:01:18 -511.662224 0.0022 MDMin: 63 23:01:18 -511.662233 0.0019 MDMin: 64 23:01:19 -511.662237 0.0014 MDMin: 65 23:01:19 -511.662243 0.0013 MDMin: 66 23:01:19 -511.662251 0.0013 MDMin: 67 23:01:19 -511.662260 0.0015 MDMin: 68 23:01:20 -511.662267 0.0019 MDMin: 69 23:01:20 -511.662276 0.0012 MDMin: 70 23:01:20 -511.662280 0.0011 MDMin: 71 23:01:20 -511.662284 0.0010 MDMin: 72 23:01:20 -511.662288 0.0013 MDMin: 73 23:01:21 -511.662293 0.0010 Optimization terminated successfully. Current function value: 511.657918 Iterations: 15 Function evaluations: 30 Formation Energy: 1.92724387669 Migration Energy: 0.723428507981 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:01:26 -1002.851047 1.6816 MDMin: 1 23:01:26 -1003.066470 1.3743 MDMin: 2 23:01:27 -1003.444762 0.6588 MDMin: 3 23:01:27 -1003.642630 0.1758 MDMin: 4 23:01:28 -1003.707464 0.1665 MDMin: 5 23:01:28 -1003.728627 0.1008 MDMin: 6 23:01:28 -1003.738914 0.0475 MDMin: 7 23:01:29 -1003.746168 0.0398 MDMin: 8 23:01:29 -1003.753372 0.0310 MDMin: 9 23:01:29 -1003.759855 0.0274 MDMin: 10 23:01:30 -1003.765026 0.0571 MDMin: 11 23:01:30 -1003.767112 0.0829 MDMin: 12 23:01:30 -1003.767344 0.0635 MDMin: 13 23:01:31 -1003.767995 0.0188 MDMin: 14 23:01:31 -1003.769012 0.0160 MDMin: 15 23:01:31 -1003.770240 0.0155 MDMin: 16 23:01:32 -1003.771634 0.0143 MDMin: 17 23:01:32 -1003.773055 0.0260 MDMin: 18 23:01:32 -1003.774100 0.0318 MDMin: 19 23:01:33 -1003.774483 0.0123 MDMin: 20 23:01:33 -1003.775009 0.0121 MDMin: 21 23:01:34 -1003.775681 0.0117 MDMin: 22 23:01:34 -1003.776469 0.0110 MDMin: 23 23:01:34 -1003.777298 0.0156 MDMin: 24 23:01:35 -1003.777936 0.0318 MDMin: 25 23:01:35 -1003.778176 0.0097 MDMin: 26 23:01:35 -1003.778493 0.0094 MDMin: 27 23:01:36 -1003.778902 0.0091 MDMin: 28 23:01:36 -1003.779385 0.0089 MDMin: 29 23:01:37 -1003.779887 0.0146 MDMin: 30 23:01:37 -1003.780241 0.0186 MDMin: 31 23:01:37 -1003.780385 0.0078 MDMin: 32 23:01:38 -1003.780599 0.0077 MDMin: 33 23:01:38 -1003.780881 0.0073 MDMin: 34 23:01:38 -1003.781221 0.0071 MDMin: 35 23:01:39 -1003.781605 0.0066 MDMin: 36 23:01:39 -1003.782005 0.0074 MDMin: 37 23:01:39 -1003.782289 0.0172 MDMin: 38 23:01:40 -1003.782346 0.0064 MDMin: 39 23:01:40 -1003.782469 0.0060 MDMin: 40 23:01:41 -1003.782610 0.0055 MDMin: 41 23:01:41 -1003.782772 0.0056 MDMin: 42 23:01:41 -1003.782944 0.0056 MDMin: 43 23:01:42 -1003.783092 0.0061 MDMin: 44 23:01:42 -1003.783185 0.0049 MDMin: 45 23:01:42 -1003.783264 0.0047 MDMin: 46 23:01:43 -1003.783355 0.0045 MDMin: 47 23:01:43 -1003.783468 0.0044 MDMin: 48 23:01:43 -1003.783589 0.0042 MDMin: 49 23:01:44 -1003.783695 0.0045 MDMin: 50 23:01:44 -1003.783756 0.0039 MDMin: 51 23:01:44 -1003.783807 0.0038 MDMin: 52 23:01:45 -1003.783869 0.0036 MDMin: 53 23:01:45 -1003.783945 0.0035 MDMin: 54 23:01:45 -1003.784027 0.0033 MDMin: 55 23:01:46 -1003.784102 0.0039 MDMin: 56 23:01:46 -1003.784152 0.0035 MDMin: 57 23:01:46 -1003.784182 0.0030 MDMin: 58 23:01:47 -1003.784221 0.0029 MDMin: 59 23:01:47 -1003.784270 0.0028 MDMin: 60 23:01:47 -1003.784328 0.0027 MDMin: 61 23:01:48 -1003.784384 0.0027 MDMin: 62 23:01:48 -1003.784434 0.0046 MDMin: 63 23:01:48 -1003.784453 0.0024 MDMin: 64 23:01:49 -1003.784475 0.0023 MDMin: 65 23:01:49 -1003.784505 0.0023 MDMin: 66 23:01:49 -1003.784539 0.0022 MDMin: 67 23:01:50 -1003.784577 0.0027 MDMin: 68 23:01:50 -1003.784603 0.0039 MDMin: 69 23:01:50 -1003.784615 0.0021 MDMin: 70 23:01:51 -1003.784631 0.0019 MDMin: 71 23:01:51 -1003.784651 0.0021 MDMin: 72 23:01:51 -1003.784676 0.0018 MDMin: 73 23:01:52 -1003.784703 0.0020 MDMin: 74 23:01:52 -1003.784729 0.0024 MDMin: 75 23:01:52 -1003.784739 0.0021 MDMin: 76 23:01:53 -1003.784746 0.0016 MDMin: 77 23:01:53 -1003.784756 0.0016 MDMin: 78 23:01:54 -1003.784769 0.0018 MDMin: 79 23:01:54 -1003.784786 0.0015 MDMin: 80 23:01:54 -1003.784804 0.0015 MDMin: 81 23:01:54 -1003.784824 0.0015 MDMin: 82 23:01:55 -1003.784838 0.0027 MDMin: 83 23:01:55 -1003.784843 0.0013 MDMin: 84 23:01:55 -1003.784849 0.0013 MDMin: 85 23:01:56 -1003.784858 0.0012 MDMin: 86 23:01:56 -1003.784867 0.0012 MDMin: 87 23:01:56 -1003.784878 0.0012 MDMin: 88 23:01:56 -1003.784890 0.0011 MDMin: 89 23:01:57 -1003.784901 0.0019 MDMin: 90 23:01:57 -1003.784905 0.0011 MDMin: 91 23:01:57 -1003.784907 0.0011 MDMin: 92 23:01:58 -1003.784910 0.0010 MDMin: 93 23:01:58 -1003.784914 0.0010 Optimization terminated successfully. Current function value: 1003.780506 Iterations: 15 Function evaluations: 30 Formation Energy: 1.92684559641 Migration Energy: 0.723967909935 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:02:05 -1737.001196 1.6819 MDMin: 1 23:02:05 -1737.216693 1.3745 MDMin: 2 23:02:06 -1737.595088 0.6588 MDMin: 3 23:02:06 -1737.792953 0.1757 MDMin: 4 23:02:07 -1737.857771 0.1665 MDMin: 5 23:02:07 -1737.878913 0.1007 MDMin: 6 23:02:08 -1737.889180 0.0475 MDMin: 7 23:02:09 -1737.896428 0.0398 MDMin: 8 23:02:09 -1737.903627 0.0309 MDMin: 9 23:02:10 -1737.910090 0.0273 MDMin: 10 23:02:10 -1737.915191 0.0573 MDMin: 11 23:02:11 -1737.917157 0.0810 MDMin: 12 23:02:12 -1737.917378 0.0620 MDMin: 13 23:02:12 -1737.917997 0.0188 MDMin: 14 23:02:13 -1737.918957 0.0157 MDMin: 15 23:02:13 -1737.920106 0.0155 MDMin: 16 23:02:14 -1737.921397 0.0140 MDMin: 17 23:02:14 -1737.922692 0.0261 MDMin: 18 23:02:15 -1737.923600 0.0301 MDMin: 19 23:02:15 -1737.923926 0.0117 MDMin: 20 23:02:16 -1737.924408 0.0114 MDMin: 21 23:02:17 -1737.925025 0.0110 MDMin: 22 23:02:17 -1737.925749 0.0101 MDMin: 23 23:02:18 -1737.926519 0.0142 MDMin: 24 23:02:19 -1737.927131 0.0313 MDMin: 25 23:02:19 -1737.927352 0.0089 MDMin: 26 23:02:20 -1737.927634 0.0086 MDMin: 27 23:02:20 -1737.928002 0.0083 MDMin: 28 23:02:21 -1737.928442 0.0081 MDMin: 29 23:02:21 -1737.928917 0.0119 MDMin: 30 23:02:22 -1737.929302 0.0168 MDMin: 31 23:02:22 -1737.929463 0.0070 MDMin: 32 23:02:23 -1737.929651 0.0070 MDMin: 33 23:02:23 -1737.929899 0.0066 MDMin: 34 23:02:24 -1737.930197 0.0066 MDMin: 35 23:02:24 -1737.930516 0.0073 MDMin: 36 23:02:25 -1737.930804 0.0089 MDMin: 37 23:02:26 -1737.930939 0.0061 MDMin: 38 23:02:26 -1737.931062 0.0057 MDMin: 39 23:02:27 -1737.931224 0.0054 MDMin: 40 23:02:27 -1737.931427 0.0054 MDMin: 41 23:02:28 -1737.931660 0.0051 MDMin: 42 23:02:28 -1737.931890 0.0058 MDMin: 43 23:02:29 -1737.932032 0.0071 MDMin: 44 23:02:29 -1737.932100 0.0047 MDMin: 45 23:02:30 -1737.932205 0.0045 MDMin: 46 23:02:30 -1737.932344 0.0044 MDMin: 47 23:02:31 -1737.932513 0.0042 MDMin: 48 23:02:31 -1737.932701 0.0041 MDMin: 49 23:02:32 -1737.932914 0.0039 MDMin: 50 23:02:32 -1737.933095 0.0061 MDMin: 51 23:02:33 -1737.933149 0.0036 MDMin: 52 23:02:33 -1737.933211 0.0036 MDMin: 53 23:02:34 -1737.933296 0.0034 MDMin: 54 23:02:34 -1737.933399 0.0034 MDMin: 55 23:02:35 -1737.933518 0.0032 MDMin: 56 23:02:35 -1737.933632 0.0035 MDMin: 57 23:02:36 -1737.933705 0.0044 MDMin: 58 23:02:37 -1737.933730 0.0030 MDMin: 59 23:02:37 -1737.933775 0.0029 MDMin: 60 23:02:38 -1737.933835 0.0028 MDMin: 61 23:02:38 -1737.933907 0.0028 MDMin: 62 23:02:39 -1737.933988 0.0027 MDMin: 63 23:02:40 -1737.934060 0.0050 MDMin: 64 23:02:40 -1737.934095 0.0032 MDMin: 65 23:02:41 -1737.934122 0.0025 MDMin: 66 23:02:41 -1737.934159 0.0024 MDMin: 67 23:02:42 -1737.934204 0.0024 MDMin: 68 23:02:42 -1737.934260 0.0023 MDMin: 69 23:02:43 -1737.934319 0.0037 MDMin: 70 23:02:44 -1737.934360 0.0054 MDMin: 71 23:02:44 -1737.934376 0.0021 MDMin: 72 23:02:45 -1737.934401 0.0021 MDMin: 73 23:02:45 -1737.934435 0.0021 MDMin: 74 23:02:46 -1737.934476 0.0020 MDMin: 75 23:02:46 -1737.934524 0.0019 MDMin: 76 23:02:47 -1737.934572 0.0024 MDMin: 77 23:02:48 -1737.934615 0.0035 MDMin: 78 23:02:48 -1737.934628 0.0017 MDMin: 79 23:02:48 -1737.934645 0.0017 MDMin: 80 23:02:49 -1737.934669 0.0017 MDMin: 81 23:02:50 -1737.934697 0.0017 MDMin: 82 23:02:50 -1737.934730 0.0016 MDMin: 83 23:02:51 -1737.934763 0.0020 MDMin: 84 23:02:51 -1737.934782 0.0022 MDMin: 85 23:02:52 -1737.934786 0.0016 MDMin: 86 23:02:52 -1737.934796 0.0015 MDMin: 87 23:02:53 -1737.934810 0.0014 MDMin: 88 23:02:53 -1737.934826 0.0015 MDMin: 89 23:02:54 -1737.934845 0.0014 MDMin: 90 23:02:54 -1737.934863 0.0017 MDMin: 91 23:02:55 -1737.934875 0.0016 MDMin: 92 23:02:56 -1737.934881 0.0014 MDMin: 93 23:02:56 -1737.934890 0.0013 MDMin: 94 23:02:57 -1737.934903 0.0015 MDMin: 95 23:02:57 -1737.934917 0.0012 MDMin: 96 23:02:58 -1737.934934 0.0014 MDMin: 97 23:02:58 -1737.934950 0.0014 MDMin: 98 23:02:59 -1737.934957 0.0014 MDMin: 99 23:02:59 -1737.934961 0.0012 MDMin: 100 23:03:00 -1737.934967 0.0012 MDMin: 101 23:03:00 -1737.934976 0.0012 MDMin: 102 23:03:01 -1737.934986 0.0011 MDMin: 103 23:03:01 -1737.934999 0.0011 MDMin: 104 23:03:02 -1737.935013 0.0011 MDMin: 105 23:03:03 -1737.935025 0.0013 MDMin: 106 23:03:03 -1737.935030 0.0011 MDMin: 107 23:03:04 -1737.935032 0.0010 Optimization terminated successfully. Current function value: 1737.930610 Iterations: 15 Function evaluations: 30 Formation Energy: 1.92673454736 Migration Energy: 0.724276295888 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7234285079808842, 1.9272438766931828] [5, 0.7239679099350269, 1.9268455964104305] [6, 0.7242762958878757, 1.9267345473615478] [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: [0.7234285079808842, 0.7239679099350269] Fitting Results: (array([ 0.72453384, -0.07074124]), 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: [0.7239679099350269, 0.7242762958878757] Fitting Results: (array([ 0.7246999 , -0.09149913]), 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: [0.7234285079808842, 0.7239679099350269, 0.7242762958878757] Fitting Results: (array([ 0.72460688, -0.07601993]), array([1.49464655e-09]), 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: [1.9272438766931828, 1.9268455964104305] Fitting Results: (array([1.92642773, 0.05223348]), 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: [1.9268455964104305, 1.9267345473615478] Fitting Results: (array([1.92658201, 0.03294862]), 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: [1.9272438766931828, 1.9268455964104305, 1.9267345473615478] Fitting Results: (array([1.92649558, 0.04732938]), array([1.29004587e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7246999029659645, 0.00013307877864763803] Vacancy Formation Energy: [1.9265820074592366, 0.00010953858133173113] FIRE Uncertainty: 6.73005397402e-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" 0.7246999029659645 "source-unit" "eV" "source-std-uncert-value" 0.00013307877864763803 } "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" 4.93958646059 "source-unit" "angstrom" } "host-b" { "source-value" 4.93958646059 "source-unit" "angstrom" } "host-c" { "source-value" 4.93958646059 "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" [ "Pb" ] } } { "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" 1.9265820074592366 "source-unit" "eV" "source-std-uncert-value" 0.00010953858133173113 } "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" 4.93958646059 "source-unit" "angstrom" } "host-b" { "source-value" 4.93958646059 "source-unit" "angstrom" } "host-c" { "source-value" 4.93958646059 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.067585727445378 "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" 4.93958646059 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.93958646059 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.93958646059 "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" [ "Pb" ] } } ]