{ "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" [ 10.3266 0 0 ] "si-unit" "m" "si-value" [ 1.03266e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.46418 9.07163 0 ] "si-unit" "m" "si-value" [ -5.46418e-10 9.071630000000001e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.100466 -0.0199298 10.0183 ] "si-unit" "m" "si-value" [ -1.00466e-11 -1.99298e-12 1.00183e-09 ] } "unrelaxed-configuration-positions" { "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 ] [ -0.109772 4.57176 5.23031 ] [ -0.275637 4.54323 7.42247 ] [ -1.49586 6.89611 -0.00662913 ] [ -1.50729 6.78556 2.77017 ] [ -1.1253 6.61949 4.99733 ] [ -1.67918 6.7994 7.98521 ] [ 5.33202 0.00778809 0.171519 ] [ 4.90447 -0.194881 2.90291 ] [ 5.46164 0.342809 5.27141 ] [ 5.28219 0.192856 7.80647 ] [ 3.8922 1.96262 -0.0655306 ] [ 3.84639 2.27134 2.66975 ] [ 3.92287 2.59357 5.05067 ] [ 3.83261 2.33167 7.91653 ] [ 2.61656 4.6132 -0.28943 ] [ 2.33757 4.80677 2.67606 ] [ 2.48376 4.57722 5.21093 ] [ 2.50842 4.59193 7.85151 ] [ 0.998103 7.06196 0.0810863 ] [ 1.41073 6.86877 2.3328 ] [ 0.844098 6.60999 5.10135 ] [ 1.35312 6.95955 7.62211 ] [ 7.94116 -0.0477541 0.110086 ] [ 8.01219 -0.118982 2.63786 ] [ 7.99147 -0.238257 5.58103 ] [ 7.77754 0.243694 7.42208 ] [ 6.58925 2.36008 0.282285 ] [ 6.54864 2.26214 3.15629 ] [ 6.5125 2.70174 5.05537 ] [ 6.58229 2.41464 7.90951 ] [ 5.19212 4.52418 0.138194 ] [ 5.16726 4.63222 3.11064 ] [ 5.4806 4.46265 5.57399 ] [ 4.92052 4.63093 7.62948 ] [ 3.9239 6.6838 -0.0487774 ] [ 3.78667 6.77732 2.60113 ] [ 3.80215 6.83963 5.60231 ] [ 3.79108 6.88965 8.23077 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 7.79513e-12 1.89385e-11 1.81226e-11 ] [ -5.714190000000001e-12 1.84695e-12 2.66513e-10 ] [ -9.26515e-12 -4.311220000000001e-12 4.80401e-10 ] [ -1.23731e-11 6.85428e-13 7.75749e-10 ] [ -1.38977e-10 2.19543e-10 -3.65932e-11 ] [ -1.3734900000000001e-10 2.27203e-10 2.5969699999999997e-10 ] [ -1.40342e-10 2.26383e-10 5.12911e-10 ] [ -1.50591e-10 2.32681e-10 7.790070000000001e-10 ] [ -2.4512600000000003e-10 4.36314e-10 -2.3005800000000002e-11 ] [ -2.62147e-10 4.44532e-10 2.61212e-10 ] [ -2.7461700000000006e-10 4.5467199999999996e-10 5.268360000000001e-10 ] [ -2.7987700000000005e-10 4.62104e-10 7.93943e-10 ] [ -4.02377e-10 6.860350000000001e-10 -3.5710599999999996e-11 ] [ -4.02656e-10 6.82079e-10 2.7766000000000005e-10 ] [ -3.87725e-10 6.73954e-10 4.85516e-10 ] [ -4.01886e-10 6.73891e-10 7.59605e-10 ] [ 2.66218e-10 3.1473e-13 -2.47979e-11 ] [ 2.5539200000000005e-10 7.19378e-12 2.77134e-10 ] [ 2.67435e-10 9.55452e-12 4.897140000000001e-10 ] [ 2.40711e-10 -4.08425e-12 8.085699999999999e-10 ] [ 1.13065e-10 2.19353e-10 1.62515e-11 ] [ 1.27678e-10 2.01757e-10 2.50584e-10 ] [ 1.1471499999999999e-10 1.9044600000000002e-10 5.42692e-10 ] [ 1.2152e-10 2.2442899999999999e-10 7.78517e-10 ] [ -1.14082e-11 4.5236200000000005e-10 2.12361e-12 ] [ -8.15059e-12 4.57243e-10 2.68469e-10 ] [ -1.09772e-11 4.5717600000000004e-10 5.23031e-10 ] [ -2.7563700000000003e-11 4.5432300000000007e-10 7.42247e-10 ] [ -1.4958600000000001e-10 6.896110000000001e-10 -6.62913e-13 ] [ -1.50729e-10 6.78556e-10 2.7701699999999996e-10 ] [ -1.1253e-10 6.61949e-10 4.99733e-10 ] [ -1.6791799999999998e-10 6.7994e-10 7.985210000000001e-10 ] [ 5.33202e-10 7.78809e-13 1.7151900000000002e-11 ] [ 4.90447e-10 -1.94881e-11 2.90291e-10 ] [ 5.46164e-10 3.42809e-11 5.27141e-10 ] [ 5.282190000000001e-10 1.9285600000000002e-11 7.806470000000001e-10 ] [ 3.8922000000000003e-10 1.9626200000000002e-10 -6.55306e-12 ] [ 3.84639e-10 2.27134e-10 2.66975e-10 ] [ 3.92287e-10 2.5935700000000005e-10 5.050670000000001e-10 ] [ 3.83261e-10 2.33167e-10 7.91653e-10 ] [ 2.61656e-10 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 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -1.9839213 -2.0337663 1.4204463 ] [ 1.1634503 -0.6734123 -3.4058481 ] [ 0.8138645 -0.533873 4.7353746 ] [ -0.1330465 1.1702529 -3.0754022 ] [ 2.2280331 -2.2342615 14.0907612 ] [ 0.9055868 0.9817271 1.1164381 ] [ 1.7692826 0.1436096 1.2901997 ] [ 4.3119929 -0.4403004 -13.7469292 ] [ -0.8342832 3.0336071 16.8358487 ] [ 0.4927419 1.4109824 -2.0236069 ] [ 7.7270771 3.3801506 1.5068666 ] [ -1.0540406 1.3364518 -15.1344928 ] [ -2.0322466 -0.7404427 11.576264 ] [ -0.0523036 -1.1570871 -2.8806612 ] [ -0.5567492 2.4430168 6.7462195 ] [ -1.3269183 -0.2435066 -6.0630047 ] [ -0.0662476 1.4971214 20.6210902 ] [ -0.3161626 -1.0202589 -1.5755052 ] [ -0.2860371 -1.0421803 4.1041234 ] [ 0.8395787 1.9144264 -20.7414934 ] [ 1.1951571 3.3538202 0.8052382 ] [ -0.3273922 3.7206735 -1.0804826 ] [ 0.2847095 2.4503515 -0.6937207 ] [ -0.4675943 2.0167251 -3.4501508 ] [ 3.8445264 1.3633481 2.9042481 ] [ -0.3115886 -1.8962943 -1.538024 ] [ -0.4668461 -3.8681482 -1.8304748 ] [ 3.4007425 0.2540917 2.1365578 ] [ 3.8198628 -1.5453152 7.5360532 ] [ 0.7161291 -1.4390741 -3.5161455 ] [ -7.5408248 2.3548909 1.3587001 ] [ 6.3737415 0.7107993 -9.6323764 ] [ 1.3185531 0.9774438 1.3282307 ] [ 4.6364392 0.9662301 -3.3669486 ] [ -0.3411202 -1.4573041 0.0371716 ] [ -0.1917941 -0.7975854 -3.0694865 ] [ 1.455298 4.0440044 8.1046773 ] [ -0.0763724 2.1966062 -0.9433984 ] [ -3.3624644 -1.4674318 2.3299341 ] [ 1.4902581 1.2317138 -5.9200358 ] [ -3.6503744 -1.7620226 10.9312001 ] [ 1.4950686 -3.0696157 0.5019152 ] [ -0.2435014 -0.2870929 -0.7738683 ] [ -3.0379056 -1.7625797 -9.9308087 ] [ 0.3144297 -2.132184 0.030169 ] [ -3.1084673 0.6623302 3.0213686 ] [ 7.1601282 3.4048322 1.2414147 ] [ -3.6299685 -0.8581085 0.650024 ] [ -0.7727993 -0.4512554 1.8047862 ] [ -2.7704721 1.7657232 -0.6260607 ] [ -1.7982375 -0.8641336 -10.0500467 ] [ -2.0512735 0.1761453 8.3911078 ] [ -3.990648 -1.9719324 2.4975284 ] [ -0.6144285 -4.7381662 -12.0366106 ] [ 0.864909 -7.341993 8.9057747 ] [ -5.0452479 -1.7322129 -4.140743 ] [ 1.7360549 -2.5194803 3.7903905 ] [ -3.2159247 1.2348571 -6.6565327 ] [ -6.4654818 3.9923257 -3.1537244 ] [ 1.0595784 -4.3030163 0.8991251 ] [ -1.3987868 2.1749916 15.9500093 ] [ 1.4436954 -0.992227 -1.0077951 ] [ 1.7315958 -1.6828496 -3.2686723 ] [ -1.0710142 2.695862 -13.8662068 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -3.1785923243671433e-09 -3.258452818030919e-09 2.275805852961863e-09 ] [ 1.8640528701227463e-09 -1.0789254432191558e-09 -5.4567701998161e-09 ] [ 1.3039546743990817e-09 -8.553588390763585e-10 7.586906474850153e-09 ] [ -2.1316399177926724e-10 1.8749518368034e-09 -4.927337504396886e-09 ] [ 3.5697025431885488e-09 -3.5796815400535397e-09 2.2575888163915752e-08 ] [ 1.4509099990650856e-09 1.5729002076257837e-09 1.7887310223903728e-09 ] [ 2.834703217308238e-09 2.3008794364243968e-10 2.067127795503174e-09 ] [ 6.908574213435593e-09 -7.054390070088884e-10 -2.2025008572032848e-08 ] [ -1.3366690381662106e-09 4.860374372312887e-09 2.6974003178466075e-08 ] [ 7.894595522685715e-10 2.260643013640274e-09 -3.2421756648695636e-09 ] [ 1.2380142276739064e-08 5.415598266103093e-09 2.414266437184385e-09 ] [ -1.6887592066940046e-09 2.1412318287860774e-09 -2.4248130531825933e-08 ] [ -3.2560179902202894e-09 -1.1863199829820283e-09 1.8547219537008692e-08 ] [ -8.379960510367488e-11 -1.8538578998492718e-09 -4.615328027085673e-09 ] [ -8.920105518891035e-10 3.91414440118163e-09 1.0808635161685066e-08 ] [ -2.1259574779716807e-09 -3.901405815304973e-10 -9.714004382140517e-09 ] [ -1.0614035590411009e-10 2.398652905579365e-09 3.3038628613848e-08 ] [ -5.065483260913421e-10 -1.6346349567431252e-09 -2.5242375973888282e-09 ] [ -4.5828195430143167e-10 -1.6697569113183304e-09 6.575530560358207e-09 ] [ 1.345153364461657e-09 3.0672492203223092e-09 -3.3231535805957504e-08 ] [ 1.914852763803128e-09 5.3734123148067806e-09 1.2901338182150745e-09 ] [ -5.245401286722778e-10 5.961176095330109e-09 -1.7311239609011982e-09 ] [ 4.561549046196576e-10 3.925895886042211e-09 -1.1114630869050106e-09 ] [ -7.491686554793415e-10 3.231149805800542e-09 -5.5277509499944165e-09 ] [ 6.159610316128389e-09 2.1843244518321008e-09 4.653118406822821e-09 ] [ -4.992199702278029e-10 -3.038198393616302e-09 -2.4641860950292996e-09 ] [ -7.479699069316589e-10 -6.1974566118296026e-09 -2.932743929523556e-09 ] [ 5.448590126860944e-09 4.0709978127932733e-10 3.423142956147882e-09 ] [ 6.120094872823627e-09 -2.4758678852068763e-09 1.2074088250145027e-08 ] [ 1.1473653014945453e-09 -2.3056508786188015e-09 -5.6334861154311264e-09 ] [ -1.2081733196108836e-08 3.772951144514671e-09 2.1768775348986223e-09 ] [ 1.0211859618322725e-08 1.1388260205410054e-09 -1.543276827082567e-08 ] [ 2.1125549501033645e-09 1.566037604505911e-09 2.1280601745688187e-09 ] [ 7.428394490000656e-09 1.548071276533246e-09 -5.394446330355291e-09 ] [ -5.465348093226201e-10 -2.3348585584159853e-09 5.955546847772928e-11 ] [ -3.072880230273773e-10 -1.2778726809714163e-09 -4.917859508161219e-09 ] [ 2.3316444318969986e-09 6.479209304092332e-09 1.298512448918847e-08 ] [ -1.223620737543859e-10 3.5193510987443293e-09 -1.5114908605801268e-09 ] [ -5.3872618499522994e-09 -2.3510849225784615e-09 3.73296594302469e-09 ] [ 2.3876566867778283e-09 1.9734230538767273e-09 -9.484942953059024e-09 ] [ -5.848544520846828e-09 -2.8230714150412305e-09 1.7513713237506624e-08 ] [ 2.395363957412187e-09 -4.918066509380626e-09 8.041567990641562e-10 ] [ -3.901322502120691e-10 -4.5997353237767233e-10 -1.2398736978382405e-09 ] [ -4.867261328517397e-09 -2.823963987636678e-09 -1.591090952477724e-08 ] [ 5.037719142251578e-10 -3.4161353560438273e-09 4.8336066472915204e-11 ] [ -4.9803136345813e-09 1.0611699616897881e-09 4.840766133739227e-09 ] [ 1.1471790003970787e-08 5.45514254858703e-09 1.988965609057446e-09 ] [ -5.8158506649404445e-09 -1.374841376809757e-09 1.0414532557588992e-09 ] [ -1.2381609710306054e-09 -7.229908518897523e-10 2.891586255182473e-09 ] [ -4.43878562719868e-09 2.8290004298441626e-09 -1.0030598167416827e-09 ] [ -2.88109408114584e-09 -1.3844946511677388e-09 -1.610194986068819e-08 ] [ -3.2865024445665894e-09 2.822158815238023e-10 1.3444036739772523e-08 ] [ -6.393722927442279e-09 -3.159383989078034e-09 4.0014816122640314e-09 ] [ -9.844229778532128e-10 -7.591379111104777e-09 -1.928477609699346e-08 ] [ 1.3857369789195073e-09 -1.1763169534677256e-08 1.4268624014452135e-08 ] [ -8.083378231520296e-09 -2.775311010628168e-09 -6.634201627341254e-09 ] [ 2.781466573205282e-09 -4.03665243322617e-09 6.072875042802423e-09 ] [ -5.1524793685932535e-09 1.9784591756488876e-09 -1.06649410675307e-08 ] [ -1.0358843782167902e-08 6.396410899158995e-09 -5.052823502126508e-09 ] [ 1.6976317403846706e-09 -6.89419211478132e-09 1.4405572143944622e-09 ] [ -2.2411035084436458e-09 3.484720691956385e-09 2.5554732002002575e-08 ] [ 2.3130550174365044e-09 -1.5897229019265217e-09 -1.6146657477767983e-09 ] [ 2.7743223074354727e-09 -2.6962222854426315e-09 -5.236990340116564e-09 ] [ -1.7159539117848156e-09 4.31924706930313e-09 -2.221611235413798e-08 ] ] } "unrelaxed-potential-energy" { "source-value" -214.10501 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.430340414181502e-17 } }