{ "unrelaxed-periodic-cell-vector-1" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 1.03266e-09 0.0 0.0 ] "source-value" [ 10.3266 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -5.46418e-10 9.071630000000001e-10 0.0 ] "source-value" [ -5.46418 9.07163 0 ] } "unrelaxed-periodic-cell-vector-3" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -1.00466e-11 -1.99298e-12 1.00183e-09 ] "source-value" [ -0.100466 -0.0199298 10.0183 ] } "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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] [ -4.722466859459866e-10 -3.090230200900416e-10 1.172910293384217e-08 ] [ 0.0 0.0 0.0 ] [ 8.083700429238739e-10 1.3046609138535303e-09 6.314588219787725e-10 ] [ -1.038624308521319e-08 5.934322173206543e-09 2.0659351352266503e-09 ] [ -8.008712154678816e-09 6.990524105630554e-10 2.8387969387920443e-09 ] [ 1.6051573101853363e-09 -2.9557840304189706e-09 2.341679729248444e-08 ] [ -1.0788702161910369e-08 -3.789600483305038e-09 -6.18994849174921e-10 ] [ -7.306592056539915e-09 1.125355608449266e-08 -5.03079453489648e-10 ] [ 2.7819999378023464e-09 1.1459701260931527e-08 -2.5230039694561108e-08 ] ] "source-value" [ [ 0.1695832 5.8459192 -4.746606 ] [ -3.7165365 2.8930091 -2.3526983 ] [ -0.5630842 6.3354461 5.8020904 ] [ -3.6701005 -4.6396195 5.6429619 ] [ -1.8478269 -1.5701736 11.6633443 ] [ -2.928627 -0.0158196 0.6650231 ] [ -0.9931506 0.1561689 -0.0015302 ] [ -0.9078615 0.5683459 -9.6815636 ] [ 7.9686743 -2.5934562 10.2988347 ] [ 0.0 0.0 0.0 ] [ 6.9362723 4.1533706 -0.078473 ] [ -1.7982995 2.2074822 -8.6335433 ] [ -0.9979036 0.0734172 2.970758 ] [ -0.5671456 -0.7836329 -1.6246002 ] [ 0.1277058 -0.0658575 1.7569301 ] [ 4.2209299 -0.506524 -2.1922453 ] [ 3.3468388 2.8546705 19.2783093 ] [ -0.4363318 6.3609369 -2.1148126 ] [ -3.4926967 3.9995869 3.1768586 ] [ -2.236682 -1.018714 -19.3571518 ] [ -2.3275897 -6.935294 -0.6746367 ] [ 1.7803388 -8.871603 -7.542087 ] [ -0.413776 -9.1143897 9.6431826 ] [ -1.0146387 -1.9830288 -3.7475133 ] [ -9.0719896 -0.6340562 -0.6624709 ] [ 6.0401822 0.5400335 -0.0144264 ] [ 1.7219201 -9.1800776 0.7163079 ] [ -0.1244446 -0.7276702 1.2626103 ] [ 0.4224499 0.1753204 3.3950909 ] [ 3.0229537 6.518489 3.5565351 ] [ -11.7939244 6.2222297 -5.1660229 ] [ -3.8883882 -0.3994646 -3.9772866 ] [ 3.2234114 -5.3497114 -11.1706082 ] [ -6.4908989 -5.7249455 -0.2856195 ] [ -0.2057682 -0.1985881 -0.8764714 ] [ -0.253041 -0.8037426 10.1579025 ] [ 0.5218601 -5.3481979 2.9806702 ] [ 0.3887881 1.6219858 12.016151 ] [ -3.6290452 3.2835465 -11.5851578 ] [ 0.2542624 0.9220019 -2.6251356 ] [ -0.1909361 -0.1140056 8.0975612 ] [ -7.300072 8.7654299 -0.9716534 ] [ 3.4100532 -4.6996066 -0.3748297 ] [ 3.8942642 0.029733199999999998 -8.2722257 ] [ -2.153563 10.838673 7.9052388 ] [ 10.4531851 -0.3925191 -4.8874471 ] [ 10.189773 3.3338641 0.3727827 ] [ 0.0 0.0 0.0 ] [ 1.2501956 -2.0254486 0.0367348 ] [ 1.8964582 -6.1075828 -1.3308903 ] [ 10.7743211 -8.9991487 -8.2607949 ] [ 0.6377322 1.7819763 6.6532702 ] [ 5.7552245 3.2654673 -9.71859 ] [ 2.9773169 -2.545887 -7.062634 ] [ 1.4570093 -6.1263562 2.9965086 ] [ -0.2947532 -0.192877 7.3207303 ] [ 0.0 0.0 0.0 ] [ 0.5045449 0.8143053 0.3941256 ] [ -6.4825831 3.7039126 1.2894553 ] [ -4.998645 0.4363142 1.7718377 ] [ 1.0018604 -1.8448553 14.6156154 ] [ -6.7337783 -2.3652826 -0.3863462 ] [ -4.5604161 7.0239173 -0.3139975 ] [ 1.7363878 7.152583 -15.7473523 ] ] } "instance-id" 1 "unrelaxed-configuration-positions" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ [ 7.79513e-12 1.89385e-11 1.81226e-11 ] [ 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4.6132e-10 -2.8943000000000002e-11 ] [ 2.33757e-10 4.80677e-10 2.6760600000000004e-10 ] [ 2.4837600000000004e-10 4.5772199999999996e-10 5.21093e-10 ] [ 2.50842e-10 4.5919299999999997e-10 7.85151e-10 ] [ 9.98103e-11 7.061960000000001e-10 8.10863e-12 ] [ 1.41073e-10 6.86877e-10 2.3328000000000005e-10 ] [ 8.440980000000001e-11 6.60999e-10 5.10135e-10 ] [ 1.3531200000000001e-10 6.95955e-10 7.62211e-10 ] [ 7.94116e-10 -4.77541e-12 1.10086e-11 ] [ 8.01219e-10 -1.18982e-11 2.63786e-10 ] [ 7.99147e-10 -2.38257e-11 5.58103e-10 ] [ 7.777540000000001e-10 2.43694e-11 7.42208e-10 ] [ 6.58925e-10 2.3600800000000003e-10 2.8228500000000002e-11 ] [ 6.54864e-10 2.2621400000000002e-10 3.15629e-10 ] [ 6.5125e-10 2.70174e-10 5.05537e-10 ] [ 6.582290000000001e-10 2.41464e-10 7.909510000000001e-10 ] [ 5.19212e-10 4.5241800000000006e-10 1.3819400000000001e-11 ] [ 5.16726e-10 4.6322200000000005e-10 3.1106400000000004e-10 ] [ 5.4806e-10 4.46265e-10 5.573990000000001e-10 ] [ 4.92052e-10 4.6309300000000003e-10 7.62948e-10 ] [ 3.9239000000000003e-10 6.6838e-10 -4.87774e-12 ] [ 3.78667e-10 6.77732e-10 2.60113e-10 ] [ 3.80215e-10 6.83963e-10 5.60231e-10 ] [ 3.7910800000000003e-10 6.88965e-10 8.23077e-10 ] ] "source-value" [ [ 0.0779513 0.189385 0.181226 ] [ -0.0571419 0.0184695 2.66513 ] [ -0.0926515 -0.0431122 4.80401 ] [ -0.123731 0.00685428 7.75749 ] [ -1.38977 2.19543 -0.365932 ] [ -1.37349 2.27203 2.59697 ] [ -1.40342 2.26383 5.12911 ] [ -1.50591 2.32681 7.79007 ] [ -2.45126 4.36314 -0.230058 ] [ -2.62147 4.44532 2.61212 ] [ -2.74617 4.54672 5.26836 ] [ -2.79877 4.62104 7.93943 ] [ -4.02377 6.86035 -0.357106 ] [ -4.02656 6.82079 2.7766 ] [ -3.87725 6.73954 4.85516 ] [ -4.01886 6.73891 7.59605 ] [ 2.66218 0.0031473 -0.247979 ] [ 2.55392 0.0719378 2.77134 ] [ 2.67435 0.0955452 4.89714 ] [ 2.40711 -0.0408425 8.0857 ] [ 1.13065 2.19353 0.162515 ] [ 1.27678 2.01757 2.50584 ] [ 1.14715 1.90446 5.42692 ] [ 1.2152 2.24429 7.78517 ] [ -0.114082 4.52362 0.0212361 ] [ -0.0815059 4.57243 2.68469 ] [ 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-0.0487774 ] [ 3.78667 6.77732 2.60113 ] [ 3.80215 6.83963 5.60231 ] [ 3.79108 6.88965 8.23077 ] ] } "unrelaxed-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" -9.626745197059549e-18 "source-value" -60.085418 } }