{ "unrelaxed-periodic-cell-vector-1" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 1.07511e-09 0.0 0.0 ] "source-value" [ 10.7511 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -5.546640000000001e-10 8.989990000000001e-10 0.0 ] "source-value" [ -5.54664 8.98999 0 ] } "unrelaxed-periodic-cell-vector-3" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -3.88053e-11 -1.17226e-11 1.00731e-09 ] "source-value" [ -0.388053 -0.117226 10.0731 ] } "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" ] } "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" 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0.1831084 ] [ 0.0176318 0.1044692 -0.4552347 ] [ 1.8747019 1.3711473 -2.0027536 ] [ 2.7490228 0.5843357 3.7191241 ] [ 0.2806096 0.0389402 1.1014624 ] [ 0.5412669 -1.1104263 -0.1090055 ] [ 1.6327649 0.5872697 -1.6737022 ] [ 1.6565438 0.4381575 3.7684308 ] [ -0.9418436 0.5345831 -0.132372 ] [ -0.0826082 1.2743064 -2.2906298 ] [ 2.7637433 -0.8627115 0.4361932 ] [ 1.4844046 1.6397178 7.8176888 ] [ 0.2246031 -0.4538988 -0.4401675 ] [ -0.2131072 0.2713408 0.2219552 ] [ 3.3511583 3.6478804 -4.9383142 ] [ -3.2972215 -0.5841903 8.056164 ] [ 0.1313423 -0.1171349 0.5243822 ] [ 0.4310744 0.4886923 -0.1184663 ] [ -1.0450122 -0.6839643 -10.3879036 ] [ -2.5135714 -0.2220674 0.013513 ] [ -0.4447072 -0.6157069 -1.8874611 ] [ -0.0168981 -0.0702507 1.1147889 ] [ -0.2985247 0.0337811 0.0220853 ] [ -0.3439549 0.1866241 -3.5493658 ] [ -0.0653231 -0.0753944 3.4751064 ] [ 0.0701422 -0.398077 0.1449995 ] [ 0.2304664 -0.2537378 0.3971014 ] [ -0.4595322 -1.3954687 0.2060546 ] [ -0.3223645 0.4389247 -1.6840241 ] [ -0.2053507 0.3277522 0.4608301 ] [ -1.2833605 -0.6664814 -1.3546931 ] ] } "instance-id" 1 "unrelaxed-configuration-positions" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ [ -1.66546e-11 -1.76944e-12 -8.91954e-12 ] [ -8.01454e-12 -6.87123e-13 2.56707e-10 ] [ -1.3918600000000002e-11 3.76505e-13 5.21165e-10 ] [ -7.79243e-12 1.33655e-11 8.23057e-10 ] [ -1.4276e-10 2.2723800000000002e-10 -8.39582e-12 ] [ -1.5904e-10 2.44889e-10 2.49939e-10 ] [ -1.37203e-10 2.44373e-10 5.09418e-10 ] [ -1.42834e-10 2.03748e-10 7.7074e-10 ] [ -2.86888e-10 4.3196000000000003e-10 -7.83759e-12 ] [ -2.9526599999999997e-10 4.4746800000000004e-10 2.66137e-10 ] [ -2.76696e-10 4.81451e-10 4.9491e-10 ] [ -2.89647e-10 4.5729499999999997e-10 7.658960000000001e-10 ] [ -4.17187e-10 6.75043e-10 -1.84919e-12 ] [ -4.263e-10 6.73197e-10 2.57204e-10 ] [ -4.3237e-10 6.753300000000001e-10 5.111080000000001e-10 ] [ -4.09713e-10 6.78779e-10 7.84536e-10 ] [ 2.60085e-10 4.34026e-12 5.4447800000000006e-11 ] [ 2.55729e-10 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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-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" -4.030283620940828e-17 "source-value" -251.55052 } }