{ "unrelaxed-periodic-cell-vector-1" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 1.05856e-09 0.0 0.0 ] "source-value" [ 10.5856 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -5.4462e-10 9.064930000000001e-10 0.0 ] "source-value" [ -5.4462 9.06493 0 ] } "unrelaxed-periodic-cell-vector-3" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -2.79622e-11 1.88792e-11 1.03176e-09 ] "source-value" [ -0.279622 0.188792 10.3176 ] } "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" "unrelaxed-configuration-forces" { "si-unit" "kg m / s^2" "source-unit" "eV/angstrom" "si-value" [ [ 5.248852855816967e-09 -1.3902711387563713e-09 -4.091299793843741e-09 ] [ -3.875843407755434e-09 2.5370620599323598e-09 -6.628537932986727e-09 ] [ -5.007281311244944e-09 6.742529434985743e-09 7.921071491344435e-09 ] [ -1.4879824434584527e-09 2.2534899358990503e-09 2.157154260043588e-09 ] [ 6.146418955138694e-10 5.270489610210223e-09 -4.859757374096217e-10 ] [ -6.1775353079442375e-09 -3.9801193107259185e-09 2.1564191814099648e-10 ] [ 1.733648622754956e-08 -2.0637483243569203e-09 4.262400561055849e-09 ] [ 2.1770944696130787e-09 -2.2972424954951808e-09 -2.20316460693375e-09 ] [ 4.773930534914245e-09 -5.259008572763233e-10 5.613457145276844e-09 ] [ -1.2926785553418913e-09 -1.801923985556688e-09 -5.202440202377323e-09 ] [ -5.797128430038087e-10 -1.1161872648891015e-09 5.266732185599123e-09 ] [ 4.874463593080879e-09 2.142576535623915e-09 -6.426749555432801e-09 ] [ 4.630350515735281e-09 1.2165017380993599e-08 3.550436529541091e-09 ] [ 5.6674274260544647e-11 2.791206365100787e-10 -5.0116565351610236e-11 ] [ 4.137424055491642e-10 1.899891478300435e-09 -3.009502288814139e-09 ] [ 7.312088003002246e-09 1.0335964700022878e-08 -4.926816957212788e-09 ] [ -5.404949238975284e-09 6.107102021517249e-09 -1.386262813286454e-09 ] [ 8.16393182679023e-09 1.5143227077573908e-09 4.266458554001012e-10 ] [ 8.924337508217215e-09 -3.1988439970717175e-09 6.53307384121298e-10 ] [ 1.5846374331144404e-09 -7.41751699248672e-11 6.757711820862106e-10 ] [ 4.870431074743987e-10 -6.609128204096383e-09 1.0435887969767636e-09 ] [ 7.574105564302946e-09 -3.981705625798173e-09 -6.470592157355021e-09 ] [ -3.205718296080922e-09 -2.1171929309852563e-09 1.4537028973286979e-08 ] [ -1.5739352137228204e-09 -1.0753923233349676e-09 -7.745667277728859e-09 ] [ -1.507539732815572e-08 3.5838672264753797e-10 5.006891661890765e-10 ] [ -2.7493793013675343e-09 7.990958755979055e-09 -2.72263881334872e-09 ] [ -7.780944323000957e-09 2.6749492251422976e-10 1.174702327934582e-08 ] [ -2.129420742955202e-09 1.5661638560236302e-09 -6.027005687454891e-09 ] [ 4.234664320267208e-09 -4.919765297251661e-09 -1.5183901535446158e-09 ] [ -5.038438519554317e-10 -7.94629616006231e-10 2.6986902783093122e-09 ] [ 5.817506514478042e-10 4.643056417208872e-09 -3.2709422654430414e-08 ] [ 4.5418166389348034e-10 -3.3004764688355443e-09 3.15814257456694e-08 ] [ 7.906381454343644e-09 -4.584281689398459e-09 -5.466503583005123e-09 ] [ 5.751362895735583e-09 5.49865782582562e-09 7.155589793947433e-09 ] [ -6.4615121417919615e-09 4.165316027847825e-09 -1.38752547265954e-08 ] [ -2.066658197535617e-09 2.451848694178491e-09 1.0791422497594825e-08 ] [ -1.9186665850312798e-09 9.739838358627283e-10 7.466956958651367e-10 ] [ -2.020370193437071e-09 -1.4492541495274886e-09 5.373998711449993e-09 ] [ 4.877796280669805e-09 -4.006523021219041e-09 -3.3600684669402283e-09 ] [ 1.0795406630197769e-08 -4.3502978930848825e-09 -8.966690406317414e-10 ] [ 1.1517921475413481e-08 8.59565674229593e-10 5.127741280915116e-09 ] [ 7.790665209212338e-09 4.434041261789167e-09 -1.7979059028311498e-08 ] [ 4.562584853381924e-09 2.459811351766205e-09 1.2130924023808948e-08 ] [ -9.329266179957696e-11 3.341050149798346e-09 -3.3907514309698445e-09 ] [ -1.275755084131705e-09 1.3406243476117459e-08 5.8397541788168085e-09 ] [ 1.9338584237497054e-09 3.1711303469734294e-09 4.15874133586671e-09 ] [ -1.1488175143836385e-09 4.766320035747782e-10 -4.914124033369824e-09 ] [ -1.4888873528138803e-09 2.442111465765579e-09 -2.026295202798451e-09 ] [ -3.3887152247024697e-09 -6.1361469201697595e-09 -8.930090123374197e-09 ] [ -1.490236385528594e-09 -1.4865984832934054e-09 8.392630042431789e-09 ] [ -1.449377036474304e-10 5.16756642496068e-09 -1.777402512157682e-09 ] [ -6.000777895954734e-10 -1.7246566147536768e-09 2.3613338862040573e-09 ] [ 1.8310315293150722e-11 -1.5232711846198829e-09 -1.24635706575197e-09 ] [ -9.20241176317625e-09 -2.54586634089898e-09 -1.4374830219815358e-08 ] [ -8.1550697072476e-09 -8.35811483214288e-10 1.0543871309438652e-08 ] [ -5.461602684939758e-09 4.076310630467847e-10 4.782625387217664e-10 ] [ -1.1416849124596285e-08 -1.560197061895979e-08 6.418295510275489e-10 ] [ -4.800164414685562e-10 -3.0595707888671253e-09 1.7195387819738554e-09 ] [ -1.1005734128487572e-09 -3.975807853439345e-09 -3.28984859043913e-10 ] [ -9.138624625807662e-09 -1.2105685736589797e-08 2.620808312554562e-09 ] [ -1.068449611384055e-09 3.76577515564777e-10 -4.892606480917156e-09 ] [ -3.772075074338418e-09 -4.637594597108565e-09 -3.4366799066346835e-09 ] [ -3.899610736619029e-09 -7.181605297045334e-09 7.74621041560331e-09 ] [ -1.9594325271885773e-09 -1.254147970005934e-09 -1.801569103435181e-10 ] ] "source-value" [ [ 3.2760763 -0.867739 -2.5535885 ] [ -2.4191112 1.5835096 -4.137208 ] [ -3.1252992 4.2083559 4.943944 ] [ -0.9287256 1.4065178 1.3463898 ] [ 0.3836293 3.2895809 -0.3033222 ] [ -3.8557143 -2.4841951 0.1345931 ] [ 10.8205837 -1.2880904 2.6603812 ] [ 1.3588355 -1.433826 -1.3751072 ] [ 2.9796531 -0.3282415 3.5036444 ] [ -0.8068265 -1.1246725 -3.2471078 ] [ -0.3618283 -0.6966693 3.2872357 ] [ 3.0424009 1.3372911 -4.0112616 ] [ 2.8900375 7.5928067 2.2160082 ] [ 0.0353733 0.1742134 -0.0312803 ] [ 0.2582377 1.185819 -1.8783836 ] [ 4.5638464 6.4512018 -3.0750773 ] [ -3.373504 3.8117533 -0.8652372 ] [ 5.0955255 0.9451659 0.2662914 ] [ 5.5701334 -1.9965614 0.4077624 ] [ 0.9890529 -0.0462965 0.4217832 ] [ 0.3039884 -4.1250934 0.6513569 ] [ 4.7273849 -2.4851852 -4.038626 ] [ -2.000852 -1.3214479 9.0732999 ] [ -0.9823731 -0.6712071 -4.8344653 ] [ -9.409323 0.2236874 0.3125056 ] [ -1.7160276 4.9875642 -1.6993375 ] [ -4.8564835 0.1669572 7.3319153 ] [ -1.3290799 0.9775226 -3.7617611 ] [ 2.6430696 -3.070676 -0.9477046 ] [ -0.3144746 -0.4959688 1.68439 ] [ 0.3631002 2.8979679 -20.415616 ] [ 0.2834779 -2.0599954 19.7115757 ] [ 4.9347752 -2.8612836 -3.4119232 ] [ 3.5897184 3.4319923 4.4661679 ] [ -4.0329587 2.5997858 -8.6602529 ] [ -1.2899066 1.5303236 6.7354762 ] [ -1.1975375 0.6079129 0.4660508 ] [ -1.2610159 -0.9045533 3.3541862 ] [ 3.044481 -2.500675 -2.0971898 ] [ 6.7379629 -2.7152424 -0.5596568 ] [ 7.1889212 0.5364987 3.2004844 ] [ 4.8625508 2.7675109 -11.2216461 ] [ 2.8477415 1.5352935 7.5715273 ] [ -0.0582287 2.0853195 -2.1163406 ] [ -0.7962637 8.3675191 3.6448879 ] [ 1.2070195 1.9792639 2.5956822 ] [ -0.7170355 0.2974903 -3.067155 ] [ -0.9292904 1.5242461 -1.264714 ] [ -2.1150697 -3.8298817 -5.5737239 ] [ -0.9301324 -0.9278618 5.2382677 ] [ -0.090463 3.2253413 -1.1093674 ] [ -0.3745391 -1.076446 1.4738287 ] [ 0.0114284 -0.9507511 -0.7779149 ] [ -5.7436937 -1.5890048 -8.9720634 ] [ -5.0899942 -0.5216725 6.5809669 ] [ -3.4088643 0.2544233 0.298508 ] [ -7.1258368 -9.7379842 0.4005985 ] [ -0.2996027 -1.9096339 1.0732517 ] [ -0.6869239 -2.4815041 -0.2053362 ] [ -5.7038809 -7.5557748 1.6357799 ] [ -0.6668738 0.2350412 -3.0537248 ] [ -2.3543441 -2.8945589 -2.1450069 ] [ -2.4339456 -4.4824055 4.8348043 ] [ -1.2229816 -0.7827776 -0.1124451 ] ] } "instance-id" 1 "unrelaxed-configuration-positions" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ [ -6.8054199999999995e-12 1.63652e-11 2.55954e-11 ] [ 9.99824e-12 4.76252e-12 2.72693e-10 ] [ -1.18852e-11 1.28026e-11 4.88578e-10 ] [ -1.8182300000000002e-11 2.43541e-11 7.841840000000001e-10 ] [ -1.38184e-10 2.22897e-10 -1.0864600000000001e-11 ] [ -1.3011699999999999e-10 2.3941400000000004e-10 2.2938800000000003e-10 ] [ -1.7062e-10 2.39552e-10 4.81294e-10 ] [ -1.61019e-10 2.58763e-10 7.79003e-10 ] [ -2.70858e-10 4.54239e-10 -1.5184500000000003e-11 ] [ -2.6988400000000004e-10 4.68625e-10 2.76596e-10 ] [ -2.86548e-10 4.77395e-10 4.97841e-10 ] [ -2.99159e-10 4.6637e-10 7.94938e-10 ] [ -4.1901000000000003e-10 6.67321e-10 -3.9925899999999997e-11 ] [ -4.08937e-10 6.83628e-10 2.3230100000000002e-10 ] [ -4.1903e-10 6.93981e-10 5.23022e-10 ] [ -4.25869e-10 7.02167e-10 7.610280000000001e-10 ] [ 2.64946e-10 1.00672e-11 8.99987e-12 ] [ 2.34792e-10 -5.68394e-12 2.50299e-10 ] [ 2.16376e-10 2.5261e-11 4.92835e-10 ] [ 2.29899e-10 1.74675e-11 7.95102e-10 ] [ 1.22435e-10 2.52218e-10 -1.06384e-11 ] [ 9.573e-11 2.48507e-10 2.89269e-10 ] [ 1.19859e-10 2.5471e-10 5.01782e-10 ] [ 1.1026499999999999e-10 2.5116399999999997e-10 7.82102e-10 ] [ 2.6580900000000003e-11 4.85078e-10 8.773760000000001e-13 ] [ -2.0871100000000003e-11 4.43865e-10 2.5349700000000003e-10 ] [ 1.76284e-11 4.84074e-10 4.94991e-10 ] [ -2.5392e-11 4.74744e-10 7.764770000000001e-10 ] [ -1.65563e-10 6.92317e-10 9.57015e-12 ] [ -1.4574700000000001e-10 6.84972e-10 2.45262e-10 ] [ -1.68993e-10 7.06359e-10 5.38303e-10 ] [ -1.59978e-10 7.00696e-10 7.18415e-10 ] [ 5.06785e-10 9.23991e-12 1.78855e-11 ] [ 4.8986e-10 1.1394000000000001e-11 2.76417e-10 ] [ 5.447560000000001e-10 1.54347e-11 5.525159999999999e-10 ] [ 4.812109999999999e-10 3.07407e-11 7.61283e-10 ] [ 4.0923400000000003e-10 2.51394e-10 -2.80987e-12 ] [ 3.66159e-10 2.5099700000000004e-10 2.49044e-10 ] [ 3.7568000000000004e-10 2.35138e-10 5.32247e-10 ] [ 3.52485e-10 2.8470300000000004e-10 7.851600000000001e-10 ] [ 2.41741e-10 4.60396e-10 2.1312100000000002e-11 ] [ 2.23357e-10 4.703509999999999e-10 2.9834200000000004e-10 ] [ 2.68435e-10 4.58157e-10 5.09325e-10 ] [ 2.36938e-10 4.840110000000001e-10 7.83278e-10 ] [ 1.23197e-10 6.85774e-10 -3.54973e-11 ] [ 1.03514e-10 6.993280000000001e-10 2.2988400000000002e-10 ] [ 1.1221000000000002e-10 7.01945e-10 5.15496e-10 ] [ 1.0445700000000001e-10 7.05661e-10 7.65948e-10 ] [ 8.03473e-10 2.4606300000000003e-11 4.2580800000000006e-11 ] [ 7.839730000000001e-10 1.55836e-11 2.6441200000000004e-10 ] [ 7.948240000000001e-10 -2.91046e-12 5.41958e-10 ] [ 7.79487e-10 3.27794e-11 8.006360000000001e-10 ] [ 6.54326e-10 2.36157e-10 4.43569e-11 ] [ 6.58001e-10 2.40647e-10 2.9796700000000003e-10 ] [ 6.74105e-10 2.32551e-10 5.05787e-10 ] [ 6.35624e-10 2.3677899999999997e-10 8.105930000000001e-10 ] [ 5.584469999999999e-10 4.85785e-10 3.31316e-11 ] [ 5.18105e-10 4.71119e-10 2.66831e-10 ] [ 5.113470000000001e-10 4.91069e-10 5.65221e-10 ] [ 5.262590000000001e-10 5.22511e-10 8.025510000000001e-10 ] [ 3.84325e-10 6.898500000000001e-10 2.90269e-11 ] [ 3.8973e-10 7.018220000000001e-10 2.77996e-10 ] [ 3.85324e-10 7.1029e-10 5.03452e-10 ] [ 3.69095e-10 7.15117e-10 7.826260000000001e-10 ] ] "source-value" [ [ -0.0680542 0.163652 0.255954 ] [ 0.0999824 0.0476252 2.72693 ] [ -0.118852 0.128026 4.88578 ] [ -0.181823 0.243541 7.84184 ] [ -1.38184 2.22897 -0.108646 ] [ -1.30117 2.39414 2.29388 ] [ -1.7062 2.39552 4.81294 ] [ -1.61019 2.58763 7.79003 ] [ -2.70858 4.54239 -0.151845 ] [ -2.69884 4.68625 2.76596 ] [ -2.86548 4.77395 4.97841 ] [ -2.99159 4.6637 7.94938 ] [ -4.1901 6.67321 -0.399259 ] [ -4.08937 6.83628 2.32301 ] [ -4.1903 6.93981 5.23022 ] [ -4.25869 7.02167 7.61028 ] [ 2.64946 0.100672 0.0899987 ] [ 2.34792 -0.0568394 2.50299 ] [ 2.16376 0.25261 4.92835 ] [ 2.29899 0.174675 7.95102 ] [ 1.22435 2.52218 -0.106384 ] [ 0.9573 2.48507 2.89269 ] [ 1.19859 2.5471 5.01782 ] [ 1.10265 2.51164 7.82102 ] [ 0.265809 4.85078 0.00877376 ] [ -0.208711 4.43865 2.53497 ] [ 0.176284 4.84074 4.94991 ] [ -0.25392 4.74744 7.76477 ] [ -1.65563 6.92317 0.0957015 ] [ -1.45747 6.84972 2.45262 ] [ -1.68993 7.06359 5.38303 ] [ -1.59978 7.00696 7.18415 ] [ 5.06785 0.0923991 0.178855 ] [ 4.8986 0.11394 2.76417 ] [ 5.44756 0.154347 5.52516 ] [ 4.81211 0.307407 7.61283 ] [ 4.09234 2.51394 -0.0280987 ] [ 3.66159 2.50997 2.49044 ] [ 3.7568 2.35138 5.32247 ] [ 3.52485 2.84703 7.8516 ] [ 2.41741 4.60396 0.213121 ] [ 2.23357 4.70351 2.98342 ] [ 2.68435 4.58157 5.09325 ] [ 2.36938 4.84011 7.83278 ] [ 1.23197 6.85774 -0.354973 ] [ 1.03514 6.99328 2.29884 ] [ 1.1221 7.01945 5.15496 ] [ 1.04457 7.05661 7.65948 ] [ 8.03473 0.246063 0.425808 ] [ 7.83973 0.155836 2.64412 ] [ 7.94824 -0.0291046 5.41958 ] [ 7.79487 0.327794 8.00636 ] [ 6.54326 2.36157 0.443569 ] [ 6.58001 2.40647 2.97967 ] [ 6.74105 2.32551 5.05787 ] [ 6.35624 2.36779 8.10593 ] [ 5.58447 4.85785 0.331316 ] [ 5.18105 4.71119 2.66831 ] [ 5.11347 4.91069 5.65221 ] [ 5.26259 5.22511 8.02551 ] [ 3.84325 6.8985 0.290269 ] [ 3.8973 7.01822 2.77996 ] [ 3.85324 7.1029 5.03452 ] [ 3.69095 7.15117 7.82626 ] ] } "unrelaxed-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" -3.512324272520824e-17 "source-value" -219.22204 } }