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: Ag EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ag__MO_681640899874_000 fcc [4.089999943971635] 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 12:02:49 -724.384183 1.6644 MDMin: 1 12:02:49 -724.581457 1.2581 MDMin: 2 12:02:50 -724.858382 0.3976 MDMin: 3 12:02:50 -724.953253 0.1354 MDMin: 4 12:02:50 -724.974133 0.1311 MDMin: 5 12:02:50 -724.982480 0.0506 MDMin: 6 12:02:50 -724.988786 0.0495 MDMin: 7 12:02:50 -724.994118 0.0422 MDMin: 8 12:02:50 -724.997891 0.0669 MDMin: 9 12:02:51 -724.999610 0.0530 MDMin: 10 12:02:51 -725.000702 0.0248 MDMin: 11 12:02:52 -725.001959 0.0232 MDMin: 12 12:02:53 -725.003288 0.0408 MDMin: 13 12:02:54 -725.004394 0.0603 MDMin: 14 12:02:55 -725.004964 0.0372 MDMin: 15 12:02:56 -725.005398 0.0186 MDMin: 16 12:02:56 -725.005932 0.0161 MDMin: 17 12:02:57 -725.006542 0.0193 MDMin: 18 12:02:57 -725.007092 0.0271 MDMin: 19 12:02:57 -725.007404 0.0239 MDMin: 20 12:02:58 -725.007624 0.0106 MDMin: 21 12:02:59 -725.007911 0.0099 MDMin: 22 12:02:59 -725.008260 0.0115 MDMin: 23 12:03:00 -725.008592 0.0214 MDMin: 24 12:03:00 -725.008817 0.0246 MDMin: 25 12:03:00 -725.008908 0.0074 MDMin: 26 12:03:01 -725.009058 0.0071 MDMin: 27 12:03:01 -725.009254 0.0065 MDMin: 28 12:03:02 -725.009473 0.0061 MDMin: 29 12:03:02 -725.009688 0.0091 MDMin: 30 12:03:03 -725.009868 0.0328 MDMin: 31 12:03:03 -725.009891 0.0112 MDMin: 32 12:03:04 -725.009946 0.0096 MDMin: 33 12:03:04 -725.009983 0.0046 MDMin: 34 12:03:05 -725.010025 0.0041 MDMin: 35 12:03:06 -725.010070 0.0047 MDMin: 36 12:03:06 -725.010121 0.0079 MDMin: 37 12:03:07 -725.010154 0.0072 MDMin: 38 12:03:08 -725.010169 0.0032 MDMin: 39 12:03:09 -725.010193 0.0028 MDMin: 40 12:03:10 -725.010220 0.0028 MDMin: 41 12:03:11 -725.010250 0.0031 MDMin: 42 12:03:11 -725.010278 0.0068 MDMin: 43 12:03:12 -725.010287 0.0021 MDMin: 44 12:03:13 -725.010298 0.0021 MDMin: 45 12:03:13 -725.010313 0.0021 MDMin: 46 12:03:14 -725.010327 0.0027 MDMin: 47 12:03:15 -725.010344 0.0036 MDMin: 48 12:03:15 -725.010353 0.0025 MDMin: 49 12:03:16 -725.010357 0.0014 MDMin: 50 12:03:17 -725.010363 0.0017 MDMin: 51 12:03:18 -725.010371 0.0020 MDMin: 52 12:03:18 -725.010380 0.0029 MDMin: 53 12:03:19 -725.010388 0.0042 MDMin: 54 12:03:19 -725.010396 0.0023 MDMin: 55 12:03:20 -725.010399 0.0017 MDMin: 56 12:03:21 -725.010402 0.0014 MDMin: 57 12:03:22 -725.010406 0.0017 MDMin: 58 12:03:23 -725.010410 0.0020 MDMin: 59 12:03:24 -725.010413 0.0019 MDMin: 60 12:03:25 -725.010416 0.0014 MDMin: 61 12:03:26 -725.010418 0.0014 MDMin: 62 12:03:26 -725.010420 0.0015 MDMin: 63 12:03:27 -725.010423 0.0017 MDMin: 64 12:03:27 -725.010425 0.0017 MDMin: 65 12:03:28 -725.010427 0.0016 MDMin: 66 12:03:29 -725.010429 0.0014 MDMin: 67 12:03:29 -725.010431 0.0014 MDMin: 68 12:03:30 -725.010433 0.0006 Optimization terminated successfully. Current function value: 725.006319 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9681982000294056 Migration Energy: 0.7754833746757868 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:03:35 -1419.780785 1.6709 MDMin: 1 12:03:36 -1419.979482 1.2623 MDMin: 2 12:03:37 -1420.257909 0.3980 MDMin: 3 12:03:38 -1420.352976 0.1356 MDMin: 4 12:03:39 -1420.373836 0.1309 MDMin: 5 12:03:40 -1420.382237 0.0509 MDMin: 6 12:03:41 -1420.388543 0.0500 MDMin: 7 12:03:41 -1420.393749 0.0428 MDMin: 8 12:03:42 -1420.397256 0.0679 MDMin: 9 12:03:43 -1420.398756 0.0458 MDMin: 10 12:03:44 -1420.399851 0.0246 MDMin: 11 12:03:45 -1420.401070 0.0236 MDMin: 12 12:03:46 -1420.402306 0.0433 MDMin: 13 12:03:47 -1420.403275 0.0578 MDMin: 14 12:03:47 -1420.403797 0.0309 MDMin: 15 12:03:48 -1420.404277 0.0203 MDMin: 16 12:03:48 -1420.404844 0.0197 MDMin: 17 12:03:48 -1420.405457 0.0220 MDMin: 18 12:03:49 -1420.405976 0.0264 MDMin: 19 12:03:50 -1420.406295 0.0199 MDMin: 20 12:03:53 -1420.406593 0.0130 MDMin: 21 12:03:54 -1420.406951 0.0140 MDMin: 22 12:03:55 -1420.407348 0.0179 MDMin: 23 12:03:56 -1420.407695 0.0262 MDMin: 24 12:03:57 -1420.407924 0.0183 MDMin: 25 12:03:58 -1420.408107 0.0095 MDMin: 26 12:03:59 -1420.408333 0.0092 MDMin: 27 12:04:01 -1420.408597 0.0108 MDMin: 28 12:04:02 -1420.408850 0.0194 MDMin: 29 12:04:02 -1420.409032 0.0181 MDMin: 30 12:04:04 -1420.409138 0.0070 MDMin: 31 12:04:04 -1420.409273 0.0059 MDMin: 32 12:04:05 -1420.409443 0.0066 MDMin: 33 12:04:06 -1420.409626 0.0096 MDMin: 34 12:04:07 -1420.409788 0.0190 MDMin: 35 12:04:08 -1420.409859 0.0056 MDMin: 36 12:04:08 -1420.409930 0.0051 MDMin: 37 12:04:09 -1420.410020 0.0044 MDMin: 38 12:04:10 -1420.410135 0.0060 MDMin: 39 12:04:10 -1420.410246 0.0099 MDMin: 40 12:04:11 -1420.410315 0.0119 MDMin: 41 12:04:12 -1420.410347 0.0037 MDMin: 42 12:04:13 -1420.410397 0.0035 MDMin: 43 12:04:13 -1420.410460 0.0034 MDMin: 44 12:04:14 -1420.410542 0.0034 MDMin: 45 12:04:15 -1420.410620 0.0058 MDMin: 46 12:04:16 -1420.410686 0.0117 MDMin: 47 12:04:17 -1420.410742 0.0093 MDMin: 48 12:04:17 -1420.410749 0.0052 MDMin: 49 12:04:18 -1420.410766 0.0025 MDMin: 50 12:04:19 -1420.410787 0.0024 MDMin: 51 12:04:20 -1420.410815 0.0029 MDMin: 52 12:04:21 -1420.410842 0.0053 MDMin: 53 12:04:21 -1420.410862 0.0054 MDMin: 54 12:04:22 -1420.410871 0.0021 MDMin: 55 12:04:23 -1420.410885 0.0020 MDMin: 56 12:04:24 -1420.410903 0.0020 MDMin: 57 12:04:24 -1420.410925 0.0026 MDMin: 58 12:04:25 -1420.410944 0.0048 MDMin: 59 12:04:26 -1420.410955 0.0028 MDMin: 60 12:04:27 -1420.410961 0.0016 MDMin: 61 12:04:27 -1420.410970 0.0016 MDMin: 62 12:04:28 -1420.410982 0.0020 MDMin: 63 12:04:29 -1420.410995 0.0028 MDMin: 64 12:04:29 -1420.411008 0.0039 MDMin: 65 12:04:30 -1420.411017 0.0022 MDMin: 66 12:04:30 -1420.411022 0.0013 MDMin: 67 12:04:31 -1420.411027 0.0014 MDMin: 68 12:04:32 -1420.411034 0.0019 MDMin: 69 12:04:32 -1420.411041 0.0026 MDMin: 70 12:04:33 -1420.411049 0.0031 MDMin: 71 12:04:34 -1420.411054 0.0014 MDMin: 72 12:04:34 -1420.411057 0.0010 MDMin: 73 12:04:35 -1420.411060 0.0014 MDMin: 74 12:04:36 -1420.411065 0.0018 MDMin: 75 12:04:38 -1420.411069 0.0022 MDMin: 76 12:04:38 -1420.411073 0.0020 MDMin: 77 12:04:39 -1420.411075 0.0011 MDMin: 78 12:04:40 -1420.411077 0.0013 MDMin: 79 12:04:41 -1420.411080 0.0016 MDMin: 80 12:04:42 -1420.411083 0.0020 MDMin: 81 12:04:42 -1420.411086 0.0021 MDMin: 82 12:04:43 -1420.411089 0.0015 MDMin: 83 12:04:43 -1420.411090 0.0013 MDMin: 84 12:04:44 -1420.411092 0.0014 MDMin: 85 12:04:45 -1420.411094 0.0016 MDMin: 86 12:04:46 -1420.411096 0.0018 MDMin: 87 12:04:47 -1420.411098 0.0017 MDMin: 88 12:04:48 -1420.411100 0.0015 MDMin: 89 12:04:48 -1420.411101 0.0014 MDMin: 90 12:04:49 -1420.411103 0.0014 MDMin: 91 12:04:50 -1420.411104 0.0014 MDMin: 92 12:04:50 -1420.411105 0.0014 MDMin: 93 12:04:51 -1420.411106 0.0013 MDMin: 94 12:04:51 -1420.411108 0.0013 MDMin: 95 12:04:52 -1420.411108 0.0013 MDMin: 96 12:04:52 -1420.411110 0.0013 MDMin: 97 12:04:52 -1420.411110 0.0013 MDMin: 98 12:04:53 -1420.411112 0.0006 Optimization terminated successfully. Current function value: 1420.406974 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9679661170146119 Migration Energy: 0.7750603363047048 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:04:56 -2457.180277 1.6713 MDMin: 1 12:04:58 -2457.379062 1.2623 MDMin: 2 12:04:58 -2457.657434 0.3974 MDMin: 3 12:05:00 -2457.752560 0.1358 MDMin: 4 12:05:01 -2457.773544 0.1313 MDMin: 5 12:05:02 -2457.782007 0.0514 MDMin: 6 12:05:04 -2457.788361 0.0503 MDMin: 7 12:05:05 -2457.793608 0.0429 MDMin: 8 12:05:06 -2457.797135 0.0682 MDMin: 9 12:05:07 -2457.798633 0.0459 MDMin: 10 12:05:08 -2457.799717 0.0247 MDMin: 11 12:05:09 -2457.800917 0.0237 MDMin: 12 12:05:11 -2457.802122 0.0434 MDMin: 13 12:05:11 -2457.803048 0.0570 MDMin: 14 12:05:12 -2457.803535 0.0297 MDMin: 15 12:05:13 -2457.803997 0.0197 MDMin: 16 12:05:15 -2457.804541 0.0195 MDMin: 17 12:05:16 -2457.805120 0.0220 MDMin: 18 12:05:17 -2457.805584 0.0256 MDMin: 19 12:05:18 -2457.805886 0.0185 MDMin: 20 12:05:19 -2457.806173 0.0124 MDMin: 21 12:05:20 -2457.806518 0.0139 MDMin: 22 12:05:20 -2457.806900 0.0180 MDMin: 23 12:05:21 -2457.807235 0.0257 MDMin: 24 12:05:22 -2457.807441 0.0169 MDMin: 25 12:05:23 -2457.807624 0.0094 MDMin: 26 12:05:24 -2457.807849 0.0094 MDMin: 27 12:05:25 -2457.808109 0.0111 MDMin: 28 12:05:26 -2457.808361 0.0196 MDMin: 29 12:05:27 -2457.808542 0.0173 MDMin: 30 12:05:28 -2457.808657 0.0075 MDMin: 31 12:05:29 -2457.808801 0.0056 MDMin: 32 12:05:30 -2457.808978 0.0074 MDMin: 33 12:05:31 -2457.809174 0.0106 MDMin: 34 12:05:32 -2457.809347 0.0190 MDMin: 35 12:05:33 -2457.809433 0.0070 MDMin: 36 12:05:34 -2457.809516 0.0051 MDMin: 37 12:05:35 -2457.809625 0.0042 MDMin: 38 12:05:36 -2457.809760 0.0066 MDMin: 39 12:05:37 -2457.809890 0.0102 MDMin: 40 12:05:38 -2457.809986 0.0125 MDMin: 41 12:05:38 -2457.810035 0.0035 MDMin: 42 12:05:39 -2457.810102 0.0037 MDMin: 43 12:05:39 -2457.810186 0.0032 MDMin: 44 12:05:40 -2457.810293 0.0039 MDMin: 45 12:05:40 -2457.810391 0.0061 MDMin: 46 12:05:41 -2457.810454 0.0069 MDMin: 47 12:05:42 -2457.810477 0.0030 MDMin: 48 12:05:42 -2457.810520 0.0027 MDMin: 49 12:05:43 -2457.810574 0.0028 MDMin: 50 12:05:44 -2457.810643 0.0028 MDMin: 51 12:05:46 -2457.810709 0.0070 MDMin: 52 12:05:47 -2457.810755 0.0084 MDMin: 53 12:05:48 -2457.810771 0.0022 MDMin: 54 12:05:49 -2457.810799 0.0024 MDMin: 55 12:05:50 -2457.810836 0.0021 MDMin: 56 12:05:50 -2457.810880 0.0037 MDMin: 57 12:05:52 -2457.810920 0.0066 MDMin: 58 12:05:52 -2457.810946 0.0054 MDMin: 59 12:05:53 -2457.810959 0.0019 MDMin: 60 12:05:53 -2457.810978 0.0019 MDMin: 61 12:05:55 -2457.811004 0.0020 MDMin: 62 12:05:55 -2457.811032 0.0039 MDMin: 63 12:05:56 -2457.811058 0.0075 MDMin: 64 12:05:57 -2457.811069 0.0017 MDMin: 65 12:05:58 -2457.811081 0.0017 MDMin: 66 12:05:59 -2457.811097 0.0017 MDMin: 67 12:05:59 -2457.811117 0.0023 MDMin: 68 12:06:00 -2457.811137 0.0036 MDMin: 69 12:06:01 -2457.811153 0.0040 MDMin: 70 12:06:03 -2457.811159 0.0014 MDMin: 71 12:06:04 -2457.811169 0.0014 MDMin: 72 12:06:05 -2457.811182 0.0019 MDMin: 73 12:06:05 -2457.811198 0.0027 MDMin: 74 12:06:06 -2457.811213 0.0041 MDMin: 75 12:06:07 -2457.811226 0.0055 MDMin: 76 12:06:07 -2457.811230 0.0023 MDMin: 77 12:06:07 -2457.811237 0.0015 MDMin: 78 12:06:07 -2457.811245 0.0018 MDMin: 79 12:06:08 -2457.811254 0.0023 MDMin: 80 12:06:09 -2457.811263 0.0034 MDMin: 81 12:06:11 -2457.811268 0.0016 MDMin: 82 12:06:11 -2457.811272 0.0013 MDMin: 83 12:06:12 -2457.811276 0.0014 MDMin: 84 12:06:13 -2457.811283 0.0018 MDMin: 85 12:06:15 -2457.811289 0.0022 MDMin: 86 12:06:16 -2457.811295 0.0023 MDMin: 87 12:06:17 -2457.811297 0.0014 MDMin: 88 12:06:18 -2457.811301 0.0013 MDMin: 89 12:06:19 -2457.811305 0.0016 MDMin: 90 12:06:20 -2457.811310 0.0019 MDMin: 91 12:06:20 -2457.811315 0.0020 MDMin: 92 12:06:21 -2457.811318 0.0014 MDMin: 93 12:06:22 -2457.811321 0.0013 MDMin: 94 12:06:23 -2457.811323 0.0014 MDMin: 95 12:06:23 -2457.811327 0.0017 MDMin: 96 12:06:24 -2457.811330 0.0019 MDMin: 97 12:06:25 -2457.811334 0.0011 MDMin: 98 12:06:26 -2457.811335 0.0013 MDMin: 99 12:06:27 -2457.811338 0.0013 MDMin: 100 12:06:27 -2457.811340 0.0015 MDMin: 101 12:06:28 -2457.811343 0.0016 MDMin: 102 12:06:29 -2457.811345 0.0017 MDMin: 103 12:06:30 -2457.811348 0.0016 MDMin: 104 12:06:31 -2457.811350 0.0015 MDMin: 105 12:06:31 -2457.811351 0.0014 MDMin: 106 12:06:32 -2457.811353 0.0014 MDMin: 107 12:06:33 -2457.811355 0.0014 MDMin: 108 12:06:33 -2457.811357 0.0007 Optimization terminated successfully. Current function value: 2457.807212 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9678792192194123 Migration Energy: 0.7749097863270435 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7754833746757868, 0.9681982000294056] [5, 0.7750603363047048, 0.9679661170146119] [6, 0.7749097863270435, 0.9678792192194123] [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: [0.7754833746757868, 0.7750603363047048] Fitting Results: (array([0.77461649, 0.05548044]), 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: [0.7750603363047048, 0.7749097863270435] Fitting Results: (array([0.77470299, 0.04466867]), 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: [0.7754833746757868, 0.7750603363047048, 0.7749097863270435] Fitting Results: (array([0.77465453, 0.05273103]), array([4.05476346e-10]), 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: [0.9681982000294056, 0.9679661170146119] Fitting Results: (array([0.96772262, 0.03043712]), 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: [0.9679661170146119, 0.9678792192194123] Fitting Results: (array([0.96775985, 0.02578286]), 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: [0.9681982000294056, 0.9679661170146119, 0.9678792192194123] Fitting Results: (array([0.967739 , 0.02925355]), array([7.51402036e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7747029869071794, 4.845306413037154e-05] Vacancy Formation Energy: [0.9677598541161166, 2.085809630736346e-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" 0.7747029869071794 "source-unit" "eV" "source-std-uncert-value" 4.845306413037154e-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" 4.089999943971635 "source-unit" "angstrom" } "host-b" { "source-value" 4.089999943971635 "source-unit" "angstrom" } "host-c" { "source-value" 4.089999943971635 "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" [ "Ag" ] } } { "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" 0.9677598541161166 "source-unit" "eV" "source-std-uncert-value" 2.085809630736346e-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" 4.089999943971635 "source-unit" "angstrom" } "host-b" { "source-value" 4.089999943971635 "source-unit" "angstrom" } "host-c" { "source-value" 4.089999943971635 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.400000005186797 "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" 4.089999943971635 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089999943971635 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089999943971635 "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" [ "Ag" ] } } ]