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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_004 fcc [4.956557989120483] 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 11:36:29 -485.739788 1.6267 MDMin: 1 11:36:30 -485.941832 1.3387 MDMin: 2 11:36:30 -486.303016 0.6622 MDMin: 3 11:36:30 -486.498111 0.1727 MDMin: 4 11:36:31 -486.564428 0.1551 MDMin: 5 11:36:31 -486.585045 0.1058 MDMin: 6 11:36:31 -486.595505 0.0446 MDMin: 7 11:36:31 -486.602312 0.0389 MDMin: 8 11:36:31 -486.609159 0.0306 MDMin: 9 11:36:32 -486.615542 0.0259 MDMin: 10 11:36:32 -486.620886 0.0447 MDMin: 11 11:36:32 -486.623702 0.0747 MDMin: 12 11:36:32 -486.624285 0.0444 MDMin: 13 11:36:32 -486.625277 0.0178 MDMin: 14 11:36:32 -486.626415 0.0168 MDMin: 15 11:36:32 -486.627716 0.0162 MDMin: 16 11:36:32 -486.629129 0.0235 MDMin: 17 11:36:33 -486.630254 0.0322 MDMin: 18 11:36:33 -486.630694 0.0141 MDMin: 19 11:36:33 -486.631185 0.0132 MDMin: 20 11:36:33 -486.631815 0.0129 MDMin: 21 11:36:33 -486.632550 0.0121 MDMin: 22 11:36:34 -486.633288 0.0149 MDMin: 23 11:36:34 -486.633836 0.0209 MDMin: 24 11:36:35 -486.634046 0.0105 MDMin: 25 11:36:35 -486.634351 0.0102 MDMin: 26 11:36:35 -486.634748 0.0097 MDMin: 27 11:36:35 -486.635214 0.0091 MDMin: 28 11:36:36 -486.635700 0.0083 MDMin: 29 11:36:36 -486.636193 0.0126 MDMin: 30 11:36:36 -486.636441 0.0173 MDMin: 31 11:36:36 -486.636479 0.0109 MDMin: 32 11:36:37 -486.636577 0.0068 MDMin: 33 11:36:37 -486.636717 0.0065 MDMin: 34 11:36:38 -486.636894 0.0061 MDMin: 35 11:36:38 -486.637092 0.0057 MDMin: 36 11:36:39 -486.637321 0.0053 MDMin: 37 11:36:39 -486.637545 0.0051 MDMin: 38 11:36:39 -486.637696 0.0098 MDMin: 39 11:36:39 -486.637721 0.0050 MDMin: 40 11:36:40 -486.637773 0.0041 MDMin: 41 11:36:40 -486.637828 0.0039 MDMin: 42 11:36:40 -486.637895 0.0037 MDMin: 43 11:36:40 -486.637967 0.0034 MDMin: 44 11:36:40 -486.638034 0.0046 MDMin: 45 11:36:41 -486.638082 0.0052 MDMin: 46 11:36:41 -486.638104 0.0029 MDMin: 47 11:36:42 -486.638134 0.0028 MDMin: 48 11:36:42 -486.638170 0.0027 MDMin: 49 11:36:42 -486.638212 0.0026 MDMin: 50 11:36:43 -486.638260 0.0029 MDMin: 51 11:36:43 -486.638294 0.0047 MDMin: 52 11:36:43 -486.638309 0.0022 MDMin: 53 11:36:44 -486.638323 0.0022 MDMin: 54 11:36:44 -486.638341 0.0020 MDMin: 55 11:36:45 -486.638360 0.0020 MDMin: 56 11:36:45 -486.638382 0.0020 MDMin: 57 11:36:46 -486.638401 0.0026 MDMin: 58 11:36:46 -486.638407 0.0017 MDMin: 59 11:36:46 -486.638416 0.0017 MDMin: 60 11:36:46 -486.638426 0.0015 MDMin: 61 11:36:47 -486.638439 0.0017 MDMin: 62 11:36:47 -486.638452 0.0022 MDMin: 63 11:36:47 -486.638463 0.0024 MDMin: 64 11:36:47 -486.638470 0.0013 MDMin: 65 11:36:48 -486.638475 0.0013 MDMin: 66 11:36:48 -486.638480 0.0014 MDMin: 67 11:36:48 -486.638488 0.0016 MDMin: 68 11:36:49 -486.638494 0.0019 MDMin: 69 11:36:49 -486.638503 0.0011 MDMin: 70 11:36:49 -486.638507 0.0011 MDMin: 71 11:36:50 -486.638510 0.0010 Optimization terminated successfully. Current function value: 486.634336 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8377225685025564 Migration Energy: 0.7175588982789236 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:36:51 -953.826379 1.6279 MDMin: 1 11:36:52 -954.028702 1.3394 MDMin: 2 11:36:52 -954.390238 0.6622 MDMin: 3 11:36:53 -954.585413 0.1729 MDMin: 4 11:36:54 -954.651667 0.1554 MDMin: 5 11:36:55 -954.672282 0.1054 MDMin: 6 11:36:56 -954.682686 0.0445 MDMin: 7 11:36:56 -954.689368 0.0387 MDMin: 8 11:36:56 -954.695966 0.0304 MDMin: 9 11:36:57 -954.701922 0.0264 MDMin: 10 11:36:57 -954.706626 0.0487 MDMin: 11 11:36:57 -954.708779 0.0657 MDMin: 12 11:36:57 -954.709186 0.0433 MDMin: 13 11:36:58 -954.709980 0.0170 MDMin: 14 11:36:58 -954.710993 0.0153 MDMin: 15 11:36:58 -954.712215 0.0147 MDMin: 16 11:36:58 -954.713575 0.0157 MDMin: 17 11:36:59 -954.714846 0.0339 MDMin: 18 11:36:59 -954.715553 0.0307 MDMin: 19 11:37:00 -954.715820 0.0121 MDMin: 20 11:37:01 -954.716300 0.0116 MDMin: 21 11:37:01 -954.716927 0.0114 MDMin: 22 11:37:02 -954.717672 0.0106 MDMin: 23 11:37:02 -954.718470 0.0155 MDMin: 24 11:37:02 -954.719106 0.0273 MDMin: 25 11:37:02 -954.719327 0.0096 MDMin: 26 11:37:02 -954.719627 0.0093 MDMin: 27 11:37:03 -954.720021 0.0091 MDMin: 28 11:37:04 -954.720492 0.0088 MDMin: 29 11:37:05 -954.721002 0.0091 MDMin: 30 11:37:06 -954.721490 0.0130 MDMin: 31 11:37:07 -954.721714 0.0109 MDMin: 32 11:37:08 -954.721837 0.0073 MDMin: 33 11:37:09 -954.722029 0.0071 MDMin: 34 11:37:10 -954.722280 0.0068 MDMin: 35 11:37:11 -954.722573 0.0065 MDMin: 36 11:37:12 -954.722917 0.0061 MDMin: 37 11:37:13 -954.723281 0.0061 MDMin: 38 11:37:14 -954.723608 0.0121 MDMin: 39 11:37:15 -954.723733 0.0084 MDMin: 40 11:37:16 -954.723761 0.0059 MDMin: 41 11:37:18 -954.723830 0.0050 MDMin: 42 11:37:19 -954.723930 0.0049 MDMin: 43 11:37:19 -954.724060 0.0047 MDMin: 44 11:37:21 -954.724212 0.0046 MDMin: 45 11:37:22 -954.724377 0.0043 MDMin: 46 11:37:23 -954.724558 0.0045 MDMin: 47 11:37:24 -954.724693 0.0084 MDMin: 48 11:37:24 -954.724723 0.0038 MDMin: 49 11:37:25 -954.724776 0.0037 MDMin: 50 11:37:26 -954.724841 0.0035 MDMin: 51 11:37:27 -954.724911 0.0035 MDMin: 52 11:37:28 -954.724983 0.0034 MDMin: 53 11:37:29 -954.725041 0.0046 MDMin: 54 11:37:30 -954.725076 0.0030 MDMin: 55 11:37:31 -954.725110 0.0030 MDMin: 56 11:37:33 -954.725154 0.0028 MDMin: 57 11:37:33 -954.725199 0.0027 MDMin: 58 11:37:34 -954.725249 0.0034 MDMin: 59 11:37:35 -954.725285 0.0037 MDMin: 60 11:37:37 -954.725307 0.0026 MDMin: 61 11:37:37 -954.725332 0.0024 MDMin: 62 11:37:39 -954.725361 0.0024 MDMin: 63 11:37:40 -954.725398 0.0024 MDMin: 64 11:37:41 -954.725431 0.0026 MDMin: 65 11:37:43 -954.725461 0.0029 MDMin: 66 11:37:44 -954.725477 0.0022 MDMin: 67 11:37:44 -954.725493 0.0020 MDMin: 68 11:37:46 -954.725514 0.0020 MDMin: 69 11:37:47 -954.725538 0.0020 MDMin: 70 11:37:48 -954.725563 0.0022 MDMin: 71 11:37:49 -954.725586 0.0023 MDMin: 72 11:37:50 -954.725597 0.0019 MDMin: 73 11:37:51 -954.725608 0.0017 MDMin: 74 11:37:51 -954.725621 0.0017 MDMin: 75 11:37:53 -954.725637 0.0017 MDMin: 76 11:37:53 -954.725655 0.0021 MDMin: 77 11:37:55 -954.725670 0.0023 MDMin: 78 11:37:55 -954.725681 0.0016 MDMin: 79 11:37:57 -954.725688 0.0014 MDMin: 80 11:37:58 -954.725696 0.0014 MDMin: 81 11:38:00 -954.725707 0.0015 MDMin: 82 11:38:01 -954.725717 0.0018 MDMin: 83 11:38:02 -954.725729 0.0016 MDMin: 84 11:38:03 -954.725737 0.0016 MDMin: 85 11:38:04 -954.725742 0.0013 MDMin: 86 11:38:05 -954.725747 0.0013 MDMin: 87 11:38:06 -954.725753 0.0013 MDMin: 88 11:38:07 -954.725761 0.0017 MDMin: 89 11:38:08 -954.725769 0.0020 MDMin: 90 11:38:09 -954.725776 0.0030 MDMin: 91 11:38:10 -954.725780 0.0012 MDMin: 92 11:38:11 -954.725784 0.0011 MDMin: 93 11:38:12 -954.725788 0.0013 MDMin: 94 11:38:13 -954.725793 0.0014 MDMin: 95 11:38:14 -954.725799 0.0010 MDMin: 96 11:38:15 -954.725803 0.0010 MDMin: 97 11:38:16 -954.725807 0.0011 MDMin: 98 11:38:17 -954.725810 0.0011 MDMin: 99 11:38:18 -954.725812 0.0012 MDMin: 100 11:38:18 -954.725816 0.0014 MDMin: 101 11:38:20 -954.725819 0.0015 MDMin: 102 11:38:21 -954.725824 0.0008 Optimization terminated successfully. Current function value: 954.721614 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8373904746637209 Migration Energy: 0.7179330954071474 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:38:24 -1652.120605 1.6279 MDMin: 1 11:38:25 -1652.322935 1.3395 MDMin: 2 11:38:26 -1652.684485 0.6622 MDMin: 3 11:38:27 -1652.879671 0.1729 MDMin: 4 11:38:29 -1652.945922 0.1554 MDMin: 5 11:38:31 -1652.966513 0.1054 MDMin: 6 11:38:32 -1652.976894 0.0445 MDMin: 7 11:38:33 -1652.983564 0.0387 MDMin: 8 11:38:33 -1652.990146 0.0303 MDMin: 9 11:38:35 -1652.996073 0.0263 MDMin: 10 11:38:36 -1653.000699 0.0487 MDMin: 11 11:38:37 -1653.002736 0.0640 MDMin: 12 11:38:38 -1653.003090 0.0445 MDMin: 13 11:38:39 -1653.003819 0.0172 MDMin: 14 11:38:40 -1653.004766 0.0151 MDMin: 15 11:38:42 -1653.005901 0.0146 MDMin: 16 11:38:43 -1653.007168 0.0133 MDMin: 17 11:38:44 -1653.008404 0.0313 MDMin: 18 11:38:45 -1653.009127 0.0352 MDMin: 19 11:38:46 -1653.009351 0.0116 MDMin: 20 11:38:46 -1653.009780 0.0108 MDMin: 21 11:38:47 -1653.010326 0.0107 MDMin: 22 11:38:49 -1653.010965 0.0104 MDMin: 23 11:38:49 -1653.011626 0.0175 MDMin: 24 11:38:51 -1653.012114 0.0208 MDMin: 25 11:38:52 -1653.012330 0.0089 MDMin: 26 11:38:53 -1653.012616 0.0086 MDMin: 27 11:38:54 -1653.012990 0.0086 MDMin: 28 11:38:55 -1653.013421 0.0085 MDMin: 29 11:38:55 -1653.013911 0.0094 MDMin: 30 11:38:57 -1653.014333 0.0124 MDMin: 31 11:38:57 -1653.014510 0.0072 MDMin: 32 11:38:59 -1653.014674 0.0069 MDMin: 33 11:39:00 -1653.014888 0.0066 MDMin: 34 11:39:01 -1653.015164 0.0064 MDMin: 35 11:39:02 -1653.015480 0.0061 MDMin: 36 11:39:03 -1653.015792 0.0068 MDMin: 37 11:39:05 -1653.016007 0.0099 MDMin: 38 11:39:05 -1653.016094 0.0054 MDMin: 39 11:39:06 -1653.016231 0.0053 MDMin: 40 11:39:07 -1653.016411 0.0051 MDMin: 41 11:39:08 -1653.016622 0.0049 MDMin: 42 11:39:09 -1653.016875 0.0047 MDMin: 43 11:39:10 -1653.017145 0.0047 MDMin: 44 11:39:11 -1653.017393 0.0089 MDMin: 45 11:39:12 -1653.017489 0.0049 MDMin: 46 11:39:13 -1653.017525 0.0043 MDMin: 47 11:39:14 -1653.017596 0.0039 MDMin: 48 11:39:14 -1653.017693 0.0039 MDMin: 49 11:39:15 -1653.017810 0.0037 MDMin: 50 11:39:16 -1653.017948 0.0037 MDMin: 51 11:39:17 -1653.018098 0.0040 MDMin: 52 11:39:18 -1653.018209 0.0048 MDMin: 53 11:39:19 -1653.018249 0.0033 MDMin: 54 11:39:20 -1653.018308 0.0032 MDMin: 55 11:39:21 -1653.018385 0.0031 MDMin: 56 11:39:21 -1653.018476 0.0030 MDMin: 57 11:39:22 -1653.018585 0.0029 MDMin: 58 11:39:23 -1653.018695 0.0040 MDMin: 59 11:39:24 -1653.018786 0.0088 MDMin: 60 11:39:26 -1653.018810 0.0027 MDMin: 61 11:39:27 -1653.018850 0.0026 MDMin: 62 11:39:29 -1653.018897 0.0026 MDMin: 63 11:39:30 -1653.018953 0.0025 MDMin: 64 11:39:32 -1653.019009 0.0036 MDMin: 65 11:39:33 -1653.019049 0.0040 MDMin: 66 11:39:34 -1653.019075 0.0024 MDMin: 67 11:39:36 -1653.019104 0.0023 MDMin: 68 11:39:37 -1653.019141 0.0022 MDMin: 69 11:39:38 -1653.019185 0.0022 MDMin: 70 11:39:39 -1653.019229 0.0023 MDMin: 71 11:39:41 -1653.019267 0.0029 MDMin: 72 11:39:42 -1653.019285 0.0020 MDMin: 73 11:39:43 -1653.019307 0.0020 MDMin: 74 11:39:45 -1653.019334 0.0019 MDMin: 75 11:39:46 -1653.019366 0.0019 MDMin: 76 11:39:47 -1653.019403 0.0022 MDMin: 77 11:39:48 -1653.019432 0.0023 MDMin: 78 11:39:49 -1653.019450 0.0018 MDMin: 79 11:39:50 -1653.019465 0.0017 MDMin: 80 11:39:51 -1653.019483 0.0017 MDMin: 81 11:39:52 -1653.019508 0.0016 MDMin: 82 11:39:54 -1653.019532 0.0020 MDMin: 83 11:39:54 -1653.019559 0.0018 MDMin: 84 11:39:55 -1653.019574 0.0018 MDMin: 85 11:39:56 -1653.019585 0.0015 MDMin: 86 11:39:57 -1653.019597 0.0015 MDMin: 87 11:39:58 -1653.019614 0.0014 MDMin: 88 11:39:59 -1653.019633 0.0032 MDMin: 89 11:40:00 -1653.019653 0.0023 MDMin: 90 11:40:01 -1653.019671 0.0023 MDMin: 91 11:40:02 -1653.019680 0.0014 MDMin: 92 11:40:03 -1653.019689 0.0013 MDMin: 93 11:40:04 -1653.019700 0.0014 MDMin: 94 11:40:05 -1653.019712 0.0031 MDMin: 95 11:40:05 -1653.019727 0.0020 MDMin: 96 11:40:06 -1653.019739 0.0020 MDMin: 97 11:40:07 -1653.019749 0.0017 MDMin: 98 11:40:08 -1653.019756 0.0012 MDMin: 99 11:40:09 -1653.019763 0.0012 MDMin: 100 11:40:10 -1653.019772 0.0014 MDMin: 101 11:40:11 -1653.019782 0.0017 MDMin: 102 11:40:12 -1653.019793 0.0013 MDMin: 103 11:40:13 -1653.019800 0.0016 MDMin: 104 11:40:14 -1653.019805 0.0011 MDMin: 105 11:40:15 -1653.019811 0.0012 MDMin: 106 11:40:15 -1653.019817 0.0013 MDMin: 107 11:40:16 -1653.019825 0.0016 MDMin: 108 11:40:17 -1653.019832 0.0018 MDMin: 109 11:40:18 -1653.019840 0.0010 MDMin: 110 11:40:19 -1653.019845 0.0012 MDMin: 111 11:40:19 -1653.019849 0.0010 MDMin: 112 11:40:20 -1653.019854 0.0010 Optimization terminated successfully. Current function value: 1653.015636 Iterations: 15 Function evaluations: 30 Formation Energy: 1.837343521588764 Migration Energy: 0.7181577553126317 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7175588982789236, 1.8377225685025564] [5, 0.7179330954071474, 1.8373904746637209] [6, 0.7181577553126317, 1.837343521588764] [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: [0.7175588982789236, 0.7179330954071474] Fitting Results: (array([ 0.7183257 , -0.04907503]), 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: [0.7179330954071474, 0.7181577553126317] Fitting Results: (array([ 0.71846635, -0.06665733]), 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: [0.7175588982789236, 0.7179330954071474, 0.7181577553126317] Fitting Results: (array([ 0.71838756, -0.05354618]), array([1.07231795e-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: [1.8377225685025564, 1.8373904746637209] Fitting Results: (array([1.83704205, 0.04355329]), 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: [1.8373904746637209, 1.837343521588764] Fitting Results: (array([1.83727903, 0.01393113]), 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: [1.8377225685025564, 1.8373904746637209, 1.837343521588764] Fitting Results: (array([1.83714627, 0.03602044]), array([3.04372582e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7184663540839014, 7.87952925335178e-05] Vacancy Formation Energy: [1.8372790256066807, 0.00013275205392693223] 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" 0.7184663540839014 "source-unit" "eV" "source-std-uncert-value" 7.87952925335178e-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" 4.956557989120483 "source-unit" "angstrom" } "host-b" { "source-value" 4.956557989120483 "source-unit" "angstrom" } "host-c" { "source-value" 4.956557989120483 "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" 1.8372790256066807 "source-unit" "eV" "source-std-uncert-value" 0.00013275205392693223 } "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" 4.956557989120483 "source-unit" "angstrom" } "host-b" { "source-value" 4.956557989120483 "source-unit" "angstrom" } "host-c" { "source-value" 4.956557989120483 "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" -7.6735626284826495 "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" 4.956557989120483 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.956557989120483 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.956557989120483 "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" ] } } ]