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_Foiles_Baskes_Universal3_Cu__MO_666348409573_003 fcc [3.61499994993] 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 21:45:55 -900.114903 1.7216 MDMin: 1 21:45:55 -900.326717 1.2536 MDMin: 2 21:45:56 -900.599498 0.3385 MDMin: 3 21:45:56 -900.691324 0.1109 MDMin: 4 21:45:56 -900.713134 0.1546 MDMin: 5 21:45:56 -900.719915 0.0583 MDMin: 6 21:45:56 -900.724877 0.0549 MDMin: 7 21:45:56 -900.729535 0.0521 MDMin: 8 21:45:56 -900.733038 0.0714 MDMin: 9 21:45:57 -900.734800 0.0478 MDMin: 10 21:45:57 -900.735927 0.0311 MDMin: 11 21:45:57 -900.737226 0.0286 MDMin: 12 21:45:57 -900.738637 0.0387 MDMin: 13 21:45:57 -900.739711 0.0502 MDMin: 14 21:45:57 -900.740301 0.0241 MDMin: 15 21:45:57 -900.740924 0.0182 MDMin: 16 21:45:57 -900.741686 0.0223 MDMin: 17 21:45:57 -900.742486 0.0284 MDMin: 18 21:45:57 -900.743029 0.0280 MDMin: 19 21:45:58 -900.743371 0.0152 MDMin: 20 21:45:58 -900.743793 0.0135 MDMin: 21 21:45:58 -900.744313 0.0143 MDMin: 22 21:45:58 -900.744846 0.0198 MDMin: 23 21:45:58 -900.745146 0.0182 MDMin: 24 21:45:58 -900.745334 0.0113 MDMin: 25 21:45:58 -900.745607 0.0107 MDMin: 26 21:45:59 -900.745952 0.0107 MDMin: 27 21:45:59 -900.746328 0.0161 MDMin: 28 21:45:59 -900.746532 0.0172 MDMin: 29 21:45:59 -900.746601 0.0088 MDMin: 30 21:45:59 -900.746755 0.0080 MDMin: 31 21:45:59 -900.746935 0.0081 MDMin: 32 21:46:00 -900.747129 0.0117 MDMin: 33 21:46:00 -900.747234 0.0110 MDMin: 34 21:46:00 -900.747291 0.0065 MDMin: 35 21:46:00 -900.747376 0.0063 MDMin: 36 21:46:00 -900.747501 0.0057 MDMin: 37 21:46:00 -900.747633 0.0057 MDMin: 38 21:46:00 -900.747767 0.0108 MDMin: 39 21:46:00 -900.747813 0.0076 MDMin: 40 21:46:01 -900.747828 0.0047 MDMin: 41 21:46:01 -900.747865 0.0041 MDMin: 42 21:46:01 -900.747911 0.0042 MDMin: 43 21:46:01 -900.747970 0.0046 MDMin: 44 21:46:01 -900.748012 0.0073 MDMin: 45 21:46:01 -900.748029 0.0032 MDMin: 46 21:46:01 -900.748051 0.0032 MDMin: 47 21:46:02 -900.748081 0.0029 MDMin: 48 21:46:02 -900.748118 0.0035 MDMin: 49 21:46:02 -900.748142 0.0070 MDMin: 50 21:46:02 -900.748150 0.0024 MDMin: 51 21:46:02 -900.748163 0.0024 MDMin: 52 21:46:02 -900.748183 0.0021 MDMin: 53 21:46:02 -900.748200 0.0041 MDMin: 54 21:46:02 -900.748211 0.0040 MDMin: 55 21:46:02 -900.748216 0.0018 MDMin: 56 21:46:03 -900.748224 0.0019 MDMin: 57 21:46:03 -900.748236 0.0023 MDMin: 58 21:46:03 -900.748251 0.0020 MDMin: 59 21:46:03 -900.748262 0.0031 MDMin: 60 21:46:03 -900.748269 0.0018 MDMin: 61 21:46:03 -900.748272 0.0014 MDMin: 62 21:46:03 -900.748278 0.0012 MDMin: 63 21:46:03 -900.748284 0.0016 MDMin: 64 21:46:03 -900.748292 0.0024 MDMin: 65 21:46:04 -900.748299 0.0020 MDMin: 66 21:46:04 -900.748302 0.0010 MDMin: 67 21:46:04 -900.748305 0.0016 MDMin: 68 21:46:04 -900.748310 0.0019 MDMin: 69 21:46:04 -900.748316 0.0012 MDMin: 70 21:46:04 -900.748320 0.0015 MDMin: 71 21:46:04 -900.748323 0.0012 MDMin: 72 21:46:05 -900.748325 0.0008 Optimization terminated successfully. Current function value: 900.744327 Iterations: 15 Function evaluations: 30 Formation Energy: 1.28473747229 Migration Energy: 0.670936510858 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 21:46:08 -1763.874121 1.7236 MDMin: 1 21:46:08 -1764.086416 1.2546 MDMin: 2 21:46:08 -1764.359510 0.3381 MDMin: 3 21:46:09 -1764.451309 0.1107 MDMin: 4 21:46:09 -1764.473066 0.1544 MDMin: 5 21:46:09 -1764.479881 0.0581 MDMin: 6 21:46:09 -1764.484748 0.0551 MDMin: 7 21:46:09 -1764.489167 0.0529 MDMin: 8 21:46:09 -1764.492284 0.0711 MDMin: 9 21:46:10 -1764.493735 0.0428 MDMin: 10 21:46:10 -1764.494803 0.0300 MDMin: 11 21:46:10 -1764.495997 0.0296 MDMin: 12 21:46:11 -1764.497221 0.0377 MDMin: 13 21:46:11 -1764.498099 0.0432 MDMin: 14 21:46:11 -1764.498648 0.0220 MDMin: 15 21:46:11 -1764.499262 0.0180 MDMin: 16 21:46:11 -1764.500004 0.0239 MDMin: 17 21:46:12 -1764.500757 0.0292 MDMin: 18 21:46:12 -1764.501263 0.0278 MDMin: 19 21:46:12 -1764.501626 0.0143 MDMin: 20 21:46:12 -1764.502071 0.0132 MDMin: 21 21:46:13 -1764.502606 0.0142 MDMin: 22 21:46:13 -1764.503146 0.0201 MDMin: 23 21:46:13 -1764.503473 0.0199 MDMin: 24 21:46:13 -1764.503709 0.0111 MDMin: 25 21:46:14 -1764.504022 0.0105 MDMin: 26 21:46:14 -1764.504412 0.0109 MDMin: 27 21:46:14 -1764.504811 0.0205 MDMin: 28 21:46:14 -1764.505037 0.0161 MDMin: 29 21:46:14 -1764.505179 0.0086 MDMin: 30 21:46:15 -1764.505390 0.0086 MDMin: 31 21:46:15 -1764.505668 0.0079 MDMin: 32 21:46:15 -1764.505987 0.0120 MDMin: 33 21:46:15 -1764.506209 0.0226 MDMin: 34 21:46:15 -1764.506282 0.0069 MDMin: 35 21:46:15 -1764.506426 0.0070 MDMin: 36 21:46:16 -1764.506611 0.0065 MDMin: 37 21:46:16 -1764.506834 0.0087 MDMin: 38 21:46:16 -1764.507001 0.0179 MDMin: 39 21:46:16 -1764.507053 0.0056 MDMin: 40 21:46:16 -1764.507148 0.0055 MDMin: 41 21:46:17 -1764.507272 0.0051 MDMin: 42 21:46:17 -1764.507420 0.0055 MDMin: 43 21:46:17 -1764.507566 0.0151 MDMin: 44 21:46:17 -1764.507616 0.0083 MDMin: 45 21:46:17 -1764.507641 0.0046 MDMin: 46 21:46:17 -1764.507690 0.0042 MDMin: 47 21:46:18 -1764.507758 0.0043 MDMin: 48 21:46:18 -1764.507841 0.0045 MDMin: 49 21:46:18 -1764.507909 0.0100 MDMin: 50 21:46:18 -1764.507937 0.0035 MDMin: 51 21:46:18 -1764.507969 0.0036 MDMin: 52 21:46:19 -1764.508010 0.0032 MDMin: 53 21:46:19 -1764.508060 0.0035 MDMin: 54 21:46:19 -1764.508106 0.0070 MDMin: 55 21:46:19 -1764.508125 0.0031 MDMin: 56 21:46:19 -1764.508145 0.0028 MDMin: 57 21:46:20 -1764.508171 0.0028 MDMin: 58 21:46:20 -1764.508203 0.0028 MDMin: 59 21:46:20 -1764.508235 0.0045 MDMin: 60 21:46:20 -1764.508251 0.0030 MDMin: 61 21:46:20 -1764.508263 0.0024 MDMin: 62 21:46:21 -1764.508280 0.0023 MDMin: 63 21:46:21 -1764.508302 0.0023 MDMin: 64 21:46:21 -1764.508326 0.0037 MDMin: 65 21:46:21 -1764.508340 0.0040 MDMin: 66 21:46:21 -1764.508347 0.0020 MDMin: 67 21:46:22 -1764.508359 0.0019 MDMin: 68 21:46:22 -1764.508374 0.0023 MDMin: 69 21:46:22 -1764.508395 0.0022 MDMin: 70 21:46:22 -1764.508411 0.0037 MDMin: 71 21:46:22 -1764.508426 0.0058 MDMin: 72 21:46:23 -1764.508432 0.0023 MDMin: 73 21:46:23 -1764.508440 0.0015 MDMin: 74 21:46:23 -1764.508448 0.0016 MDMin: 75 21:46:23 -1764.508456 0.0017 MDMin: 76 21:46:24 -1764.508463 0.0017 MDMin: 77 21:46:24 -1764.508468 0.0014 MDMin: 78 21:46:24 -1764.508474 0.0017 MDMin: 79 21:46:24 -1764.508479 0.0018 MDMin: 80 21:46:24 -1764.508485 0.0019 MDMin: 81 21:46:25 -1764.508490 0.0022 MDMin: 82 21:46:25 -1764.508493 0.0014 MDMin: 83 21:46:25 -1764.508497 0.0015 MDMin: 84 21:46:25 -1764.508501 0.0016 MDMin: 85 21:46:25 -1764.508506 0.0015 MDMin: 86 21:46:26 -1764.508509 0.0017 MDMin: 87 21:46:26 -1764.508513 0.0013 MDMin: 88 21:46:26 -1764.508516 0.0015 MDMin: 89 21:46:26 -1764.508519 0.0016 MDMin: 90 21:46:26 -1764.508523 0.0011 MDMin: 91 21:46:27 -1764.508526 0.0014 MDMin: 92 21:46:27 -1764.508529 0.0014 MDMin: 93 21:46:27 -1764.508532 0.0008 Optimization terminated successfully. Current function value: 1764.504504 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2841908612 Migration Energy: 0.671306080437 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 21:46:30 -3052.434476 1.7232 MDMin: 1 21:46:31 -3052.646701 1.2541 MDMin: 2 21:46:31 -3052.919637 0.3377 MDMin: 3 21:46:32 -3053.011348 0.1105 MDMin: 4 21:46:32 -3053.033083 0.1544 MDMin: 5 21:46:32 -3053.039899 0.0581 MDMin: 6 21:46:33 -3053.044770 0.0550 MDMin: 7 21:46:33 -3053.049196 0.0529 MDMin: 8 21:46:34 -3053.052305 0.0712 MDMin: 9 21:46:34 -3053.053717 0.0425 MDMin: 10 21:46:34 -3053.054762 0.0296 MDMin: 11 21:46:35 -3053.055914 0.0291 MDMin: 12 21:46:35 -3053.057083 0.0372 MDMin: 13 21:46:35 -3053.057904 0.0416 MDMin: 14 21:46:36 -3053.058405 0.0206 MDMin: 15 21:46:36 -3053.058988 0.0175 MDMin: 16 21:46:37 -3053.059681 0.0233 MDMin: 17 21:46:37 -3053.060377 0.0286 MDMin: 18 21:46:37 -3053.060828 0.0260 MDMin: 19 21:46:38 -3053.061149 0.0135 MDMin: 20 21:46:38 -3053.061562 0.0125 MDMin: 21 21:46:38 -3053.062052 0.0136 MDMin: 22 21:46:38 -3053.062553 0.0197 MDMin: 23 21:46:39 -3053.062851 0.0190 MDMin: 24 21:46:39 -3053.063061 0.0102 MDMin: 25 21:46:39 -3053.063350 0.0097 MDMin: 26 21:46:40 -3053.063711 0.0103 MDMin: 27 21:46:40 -3053.064094 0.0202 MDMin: 28 21:46:40 -3053.064315 0.0176 MDMin: 29 21:46:41 -3053.064443 0.0077 MDMin: 30 21:46:41 -3053.064644 0.0078 MDMin: 31 21:46:41 -3053.064909 0.0072 MDMin: 32 21:46:42 -3053.065233 0.0105 MDMin: 33 21:46:42 -3053.065491 0.0240 MDMin: 34 21:46:42 -3053.065579 0.0065 MDMin: 35 21:46:43 -3053.065713 0.0060 MDMin: 36 21:46:43 -3053.065897 0.0062 MDMin: 37 21:46:43 -3053.066116 0.0060 MDMin: 38 21:46:44 -3053.066337 0.0114 MDMin: 39 21:46:44 -3053.066426 0.0076 MDMin: 40 21:46:44 -3053.066478 0.0049 MDMin: 41 21:46:45 -3053.066570 0.0048 MDMin: 42 21:46:45 -3053.066700 0.0046 MDMin: 43 21:46:45 -3053.066865 0.0046 MDMin: 44 21:46:46 -3053.067037 0.0075 MDMin: 45 21:46:46 -3053.067168 0.0155 MDMin: 46 21:46:46 -3053.067207 0.0059 MDMin: 47 21:46:47 -3053.067276 0.0054 MDMin: 48 21:46:47 -3053.067335 0.0043 MDMin: 49 21:46:47 -3053.067395 0.0056 MDMin: 50 21:46:48 -3053.067452 0.0050 MDMin: 51 21:46:49 -3053.067506 0.0057 MDMin: 52 21:46:49 -3053.067553 0.0044 MDMin: 53 21:46:50 -3053.067599 0.0041 MDMin: 54 21:46:50 -3053.067645 0.0048 MDMin: 55 21:46:50 -3053.067688 0.0056 MDMin: 56 21:46:51 -3053.067728 0.0064 MDMin: 57 21:46:51 -3053.067762 0.0057 MDMin: 58 21:46:52 -3053.067796 0.0054 MDMin: 59 21:46:52 -3053.067830 0.0050 MDMin: 60 21:46:52 -3053.067862 0.0052 MDMin: 61 21:46:53 -3053.067893 0.0054 MDMin: 62 21:46:53 -3053.067921 0.0044 MDMin: 63 21:46:53 -3053.067950 0.0045 MDMin: 64 21:46:53 -3053.067978 0.0042 MDMin: 65 21:46:54 -3053.068005 0.0047 MDMin: 66 21:46:54 -3053.068030 0.0039 MDMin: 67 21:46:54 -3053.068054 0.0038 MDMin: 68 21:46:55 -3053.068077 0.0032 MDMin: 69 21:46:55 -3053.068100 0.0036 MDMin: 70 21:46:56 -3053.068123 0.0032 MDMin: 71 21:46:56 -3053.068144 0.0033 MDMin: 72 21:46:56 -3053.068163 0.0026 MDMin: 73 21:46:57 -3053.068181 0.0027 MDMin: 74 21:46:57 -3053.068201 0.0024 MDMin: 75 21:46:57 -3053.068219 0.0028 MDMin: 76 21:46:58 -3053.068236 0.0023 MDMin: 77 21:46:58 -3053.068251 0.0022 MDMin: 78 21:46:58 -3053.068267 0.0020 MDMin: 79 21:46:59 -3053.068282 0.0022 MDMin: 80 21:46:59 -3053.068296 0.0021 MDMin: 81 21:46:59 -3053.068310 0.0022 MDMin: 82 21:46:59 -3053.068322 0.0018 MDMin: 83 21:47:00 -3053.068334 0.0020 MDMin: 84 21:47:00 -3053.068346 0.0019 MDMin: 85 21:47:00 -3053.068358 0.0022 MDMin: 86 21:47:01 -3053.068369 0.0019 MDMin: 87 21:47:01 -3053.068378 0.0020 MDMin: 88 21:47:01 -3053.068388 0.0017 MDMin: 89 21:47:01 -3053.068398 0.0020 MDMin: 90 21:47:02 -3053.068407 0.0018 MDMin: 91 21:47:02 -3053.068416 0.0019 MDMin: 92 21:47:02 -3053.068424 0.0015 MDMin: 93 21:47:03 -3053.068432 0.0016 MDMin: 94 21:47:03 -3053.068440 0.0016 MDMin: 95 21:47:03 -3053.068448 0.0016 MDMin: 96 21:47:04 -3053.068455 0.0015 MDMin: 97 21:47:04 -3053.068462 0.0015 MDMin: 98 21:47:04 -3053.068469 0.0013 MDMin: 99 21:47:05 -3053.068475 0.0015 MDMin: 100 21:47:05 -3053.068482 0.0016 MDMin: 101 21:47:06 -3053.068488 0.0012 MDMin: 102 21:47:06 -3053.068493 0.0015 MDMin: 103 21:47:06 -3053.068499 0.0016 MDMin: 104 21:47:07 -3053.068504 0.0011 MDMin: 105 21:47:07 -3053.068510 0.0014 MDMin: 106 21:47:07 -3053.068514 0.0015 MDMin: 107 21:47:08 -3053.068519 0.0010 Optimization terminated successfully. Current function value: 3053.064481 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2839569641 Migration Energy: 0.671564277476 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6709365108579277, 1.2847374722869063] [5, 0.6713060804370343, 1.2841908611960662] [6, 0.6715642774756816, 1.2839569640950685] [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: [0.6709365108579277, 0.6713060804370343] Fitting Results: (array([ 0.67169383, -0.04846814]), 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: [0.6713060804370343, 0.6715642774756816] Fitting Results: (array([ 0.67191894, -0.07660791]), 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: [0.6709365108579277, 0.6713060804370343, 0.6715642774756816] Fitting Results: (array([ 0.67179284, -0.05562403]), array([2.74671281e-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: [1.2847374722869063, 1.2841908611960662] Fitting Results: (array([1.28361737, 0.0716867 ]), 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: [1.2841908611960662, 1.2839569640950685] Fitting Results: (array([1.28363568, 0.06939804]), 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: [1.2847374722869063, 1.2841908611960662, 1.2839569640950685] Fitting Results: (array([1.28362542, 0.0711047 ]), array([1.81691453e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6719189437375599, 0.000128364429437124] Vacancy Formation Energy: [1.2836356768684238, 1.9806429078866167e-05] FIRE Uncertainty: 1.69438976627e-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" 0.6719189437375599 "source-unit" "eV" "source-std-uncert-value" 0.000128364429437124 } "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" 3.61499994993 "source-unit" "angstrom" } "host-b" { "source-value" 3.61499994993 "source-unit" "angstrom" } "host-c" { "source-value" 3.61499994993 "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" 1.2836356768684238 "source-unit" "eV" "source-std-uncert-value" 1.9806429078866167e-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" 3.61499994993 "source-unit" "angstrom" } "host-b" { "source-value" 3.61499994993 "source-unit" "angstrom" } "host-c" { "source-value" 3.61499994993 "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" -14.160000009119289 "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" 3.61499994993 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61499994993 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61499994993 "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" ] } } ]