{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "instance-id" 1 "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "unrelaxed-periodic-cell-vector-1" { "source-unit" "angstrom" "source-value" [ 10.7511 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.54664 8.98999 0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.388053 -0.117226 10.0731 ] } "unrelaxed-configuration-positions" { "source-unit" "angstrom" "source-value" [ [ -0.166546 -0.0176944 -0.0891954 ] [ -0.0801454 -0.00687123 2.56707 ] [ -0.139186 0.00376505 5.21165 ] [ -0.0779243 0.133655 8.23057 ] [ -1.4276 2.27238 -0.0839582 ] [ -1.5904 2.44889 2.49939 ] [ -1.37203 2.44373 5.09418 ] [ -1.42834 2.03748 7.7074 ] [ -2.86888 4.3196 -0.0783759 ] [ -2.95266 4.47468 2.66137 ] [ -2.76696 4.81451 4.9491 ] [ -2.89647 4.57295 7.65896 ] [ -4.17187 6.75043 -0.0184919 ] [ -4.263 6.73197 2.57204 ] [ -4.3237 6.7533 5.11108 ] [ -4.09713 6.78779 7.84536 ] [ 2.60085 0.0434026 0.544478 ] [ 2.55729 0.110167 2.66742 ] [ 2.52133 0.0269057 5.74083 ] [ 2.47204 0.302688 8.06951 ] [ 1.27451 2.30791 0.133273 ] [ 1.11048 2.19455 2.64609 ] [ 0.914067 2.34107 5.2071 ] [ 1.04996 2.65497 7.65514 ] [ -0.105456 4.63483 -0.0897397 ] [ -0.435748 4.26547 2.69072 ] [ -0.456623 4.23423 5.37017 ] [ -0.434688 4.77975 7.89267 ] [ -1.72368 7.0928 0.168698 ] [ -1.61625 6.8126 2.96357 ] [ -1.62706 6.67533 5.62778 ] [ -1.98849 7.0474 7.94856 ] [ 5.36331 0.150679 0.0170124 ] [ 5.05835 -0.18762 2.57876 ] [ 5.11868 0.155581 5.38551 ] [ 5.11945 0.180316 7.87744 ] [ 3.46222 2.48855 0.087702 ] [ 3.83687 2.3982 2.48518 ] [ 3.48314 2.66269 5.14157 ] [ 3.60503 2.44586 8.03153 ] [ 2.50704 4.65066 -0.254655 ] [ 2.69693 4.57759 2.61545 ] [ 2.34629 4.65143 5.35675 ] [ 2.03525 4.78196 7.54466 ] [ 0.993971 6.96148 -0.149611 ] [ 1.0448 6.93212 2.87759 ] [ 0.962481 6.88631 5.21805 ] [ 0.800416 6.53349 7.92678 ] [ 7.66427 0.447085 0.375317 ] [ 7.80742 0.209038 2.83031 ] [ 7.59486 0.0906671 5.50935 ] [ 7.65951 0.272012 8.52613 ] [ 6.50408 2.53045 0.700283 ] [ 6.46409 2.49648 3.1932 ] [ 6.41771 2.46292 5.4027 ] [ 6.34526 2.49106 7.77065 ] [ 5.37638 4.73646 0.51975 ] [ 5.05673 4.72759 2.60401 ] [ 5.04362 4.68387 5.39048 ] [ 4.72881 4.77988 7.83039 ] [ 3.77924 6.93132 0.307909 ] [ 3.81833 6.81599 3.16615 ] [ 3.60385 6.97139 5.46765 ] [ 3.59881 6.9444 7.90601 ] ] } "unrelaxed-configuration-forces" { "source-unit" "eV/angstrom" "source-value" [ [ -2.488346 -1.637822 12.660483 ] [ -0.376686 0.012254 0.480377 ] [ 0.153123 0.19557 -0.299855 ] [ 3.347612 0.971223 -12.45657 ] [ 0.242212 0.436467 1.562025 ] [ -0.907874 -3.039192 0.063668 ] [ -4.15804 -4.907809 -0.418108 ] [ -0.489436 0.266269 -1.451367 ] [ 0.451709 0.716993 0.660375 ] [ -0.176178 0.571242 -1.116814 ] [ -1.225989 -1.062178 1.248506 ] [ -0.449715 -0.35156 -0.488507 ] [ -0.412688 0.226806 1.607788 ] [ 0.317888 0.618376 0.361539 ] [ -0.105549 0.529789 0.423266 ] [ -3.556738 -0.547715 -1.826944 ] [ -0.443512 0.620361 -3.426094 ] [ 0.008812 0.123846 3.43626 ] [ -0.114212 0.062059 -1.498131 ] [ -0.730362 -0.157753 -0.096277 ] [ -2.669965 0.109926 0.220474 ] [ 0.042284 0.424098 0.145841 ] [ 2.253951 -1.08151 -0.198406 ] [ -0.364318 -1.120888 0.21189 ] [ 0.017208 -0.554761 4.596527 ] [ 1.96909 2.88269 0.173461 ] [ 2.626696 5.457623 0.389737 ] [ -2.309149 -2.190629 -3.808004 ] [ 1.096062 -1.538181 1.477654 ] [ -0.442098 -0.901535 -0.256286 ] [ 0.736006 1.305958 -1.023506 ] [ 3.390448 0.301262 -0.739474 ] [ -1.148408 0.11386 2.406869 ] [ 0.544203 1.594489 0.23512 ] [ -0.435413 0.222199 -0.434102 ] [ -0.056272 0.193502 -1.987056 ] [ 2.512178 -0.169498 2.090558 ] [ 0.199582 -0.436811 1.241366 ] [ 0.837295 -1.446017 -0.299911 ] [ 1.261538 0.248106 -2.529819 ] [ 0.074541 0.76658 2.383173 ] [ -1.605023 0.399524 0.151513 ] [ -0.396056 0.936536 -2.36618 ] [ 2.23903 -1.113975 0.589878 ] [ -0.038016 0.440266 6.104645 ] [ 0.484007 -0.651593 -0.924106 ] [ -0.503378 -0.237318 0.934844 ] [ 0.919844 4.120765 -5.121437 ] [ -0.331313 -0.634111 7.158462 ] [ 0.075375 0.120755 0.274946 ] [ 0.719841 0.34248 -0.334578 ] [ 1.28182 -0.240379 -8.124599 ] [ -0.654128 -0.181541 -0.347231 ] [ -0.330523 -0.540585 -2.58721 ] [ -0.18278 -0.129885 1.459231 ] [ -0.078606 0.127708 0.569283 ] [ -0.315744 -0.092081 -4.332967 ] [ 0.213853 -0.362868 3.887791 ] [ 0.12487 -0.15454 -0.013799 ] [ 0.398896 -0.502632 0.11046 ] [ -0.647475 -0.58137 0.257008 ] [ -0.340359 0.442272 -1.698586 ] [ 0.001175 0.066243 0.61653 ] [ -0.056798 0.59864 0.014378 ] ] } "unrelaxed-potential-energy" { "source-unit" "eV" "source-value" -250.725044 } }