{ "unrelaxed-periodic-cell-vector-1" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 1.07144e-09 0.0 0.0 ] "source-value" [ 10.7144 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -5.09399e-10 9.66634e-10 0.0 ] "source-value" [ -5.09399 9.66634 0 ] } "unrelaxed-periodic-cell-vector-3" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -5.84924e-12 -6.11089e-12 1.07553e-09 ] "source-value" [ -0.0584924 -0.0611089 10.7553 ] } "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" [ [ 5.267578615507891e-10 -1.513201664775817e-09 -1.069949569136448e-09 ] [ 2.4062914428366913e-10 -3.890469357691392e-10 -9.573197570474496e-11 ] [ -6.305862765910849e-11 -5.465811122269613e-10 -5.317441556300429e-10 ] [ 5.17837422779161e-10 -1.1161917509836397e-09 2.1591758865037136e-09 ] [ 5.289201591182208e-10 -1.1625284612514586e-09 1.5277151419129958e-09 ] [ 9.4039756757856e-11 -1.526066822605517e-10 -1.1990914134794113e-09 ] [ 1.5307275543954241e-10 2.4432152052396483e-10 -5.354665406384461e-09 ] [ 5.814052221683597e-10 -2.342689837520794e-10 4.146677586782734e-09 ] [ -3.278410811760901e-09 7.264025267860838e-10 -1.7833320076136006e-09 ] [ -2.0953687219273673e-09 -4.044561257679426e-09 3.7235129407443074e-10 ] [ -6.757304868000423e-10 -8.519516502745651e-10 1.637712898249344e-10 ] [ -2.181893629463023e-09 1.3496010067609978e-09 1.1143341874094842e-09 ] [ -1.3907543552252045e-09 5.282419577546362e-10 -1.1321327674899515e-09 ] [ -1.3657286768436328e-09 -4.827404621592403e-10 -2.082270287181679e-09 ] [ -1.9821855180335444e-09 1.6766805573674556e-09 2.019016354192495e-09 ] [ -7.244656554691988e-10 4.337917233465312e-10 1.2593782755845356e-09 ] [ 1.6592950184198305e-09 -1.8179252439039418e-09 -2.0689573209864653e-09 ] [ 7.809271606745012e-10 5.101404060751757e-10 3.5575524367847114e-09 ] [ 1.2439674193220468e-09 -8.323962835293907e-10 1.5089735206735258e-09 ] [ -2.2034733463685777e-09 -1.3451283705063725e-09 -1.7210714241293128e-09 ] [ -2.138967632785563e-09 1.6208828339361504e-09 -2.2578869494171737e-09 ] [ -2.0293040904923137e-09 1.0739758389845184e-10 7.324315174101542e-10 ] [ -1.0307236391470637e-09 1.6022102665090367e-10 -6.7103162320656e-10 ] [ -2.252692372377216e-10 4.3560779054620804e-11 1.8157033453662162e-09 ] [ 3.683287092325882e-09 1.0727280638322394e-09 -1.0751971782225543e-09 ] [ 1.5198388416451431e-09 -2.354095732884269e-10 2.2446177226437083e-09 ] [ -4.724522452064353e-10 -3.8007618865161793e-10 -7.195633154448749e-10 ] [ 7.832173119362727e-10 2.749540159900263e-10 1.2689543250293953e-10 ] [ -1.0477161641696064e-09 -5.050318659197549e-10 3.366048110524378e-10 ] [ 1.9579409007546127e-09 3.915521952640193e-09 -1.9992352407614496e-09 ] [ 2.3151984093198104e-09 1.2250309734054873e-09 -7.513184560691309e-10 ] [ 2.0502605606923777e-10 1.618671029111136e-10 9.197583283494145e-10 ] [ 3.277764974365056e-11 -1.0797893368530912e-09 -2.2688184402832305e-09 ] [ -3.788037399793786e-10 2.1121082632614852e-09 -5.4372545670511225e-09 ] [ -4.527265670864697e-10 -2.739371144888045e-09 7.3095935742213225e-09 ] [ 3.0501347696589233e-09 -1.6811695358236128e-09 1.4256997499367975e-09 ] [ -2.4697621503226693e-09 8.793985379654899e-10 5.082729090059712e-11 ] [ 2.698857865983848e-09 -2.3737073360288335e-09 -1.2641304916594907e-09 ] [ -1.2790272094443647e-10 -1.3427473758302017e-10 -2.545003088135693e-10 ] [ -3.3417847477789824e-10 2.4435084035612544e-09 1.6592049760937416e-09 ] [ -1.3607396590641234e-09 -2.4641824100230716e-09 -2.204054135393618e-09 ] [ -1.0270258155062573e-09 1.7711460124534579e-09 -6.198693171745536e-10 ] [ 1.1463061025305344e-09 -8.914288015580909e-10 1.3809060959724712e-09 ] [ 7.56619898289696e-10 1.0200584300353842e-09 6.361772321270285e-10 ] [ 7.351983162166138e-10 9.99950472573696e-10 -1.9899725770636187e-09 ] [ 6.473138016005472e-10 -1.2649347843231324e-09 1.8829684877432352e-09 ] [ -8.414936025999553e-11 2.0573700592295153e-09 -3.1590185325908297e-09 ] [ -3.0276491820919684e-11 3.790839606703565e-10 2.89443140042569e-09 ] [ -1.2023683453219336e-09 -6.447403855122182e-10 4.745102410758528e-10 ] [ 1.3870972268705664e-10 -8.42977218150816e-10 -3.64418613211292e-09 ] [ -3.2832187835822594e-10 -1.2895522281017243e-09 2.8537095181254644e-09 ] [ -6.99466252784208e-10 -6.594230525005536e-10 6.453556213346055e-10 ] [ 2.7041264635836866e-09 -7.174995517396224e-11 -1.1330561018765185e-10 ] [ -7.451343747481671e-10 5.132276402057952e-10 -1.4205309679404345e-09 ] [ -7.368794801448193e-11 -5.1171438438744965e-11 1.4872574585375405e-09 ] [ 5.479705197925191e-10 -1.8336574967965634e-10 4.488393661690848e-10 ] [ 9.057897514809695e-10 8.023191024800986e-10 1.3824135839549817e-09 ] [ 2.6769920003338177e-10 2.8062427926869954e-10 -1.8209131430840718e-09 ] [ 2.1535881353210112e-10 1.1018955289962414e-09 -2.4980269491785126e-09 ] [ 3.119200758557722e-10 1.374839774633136e-09 2.7869191006811885e-09 ] [ 8.399253921235163e-10 2.7290904581653578e-09 4.4296098014736963e-10 ] [ -6.282887553168577e-11 1.0888999539896083e-09 -6.4893381044713675e-09 ] [ -5.048710073870266e-10 -1.1402498749039104e-09 6.470592958443332e-09 ] [ 9.97677624819429e-10 -4.831296308604326e-10 -5.402263990958823e-10 ] ] "source-value" [ [ 0.3287764 -0.9444662 -0.66781 ] [ 0.1501889 -0.242824 -0.0597512 ] [ -0.0393581 -0.3411491 -0.3318886 ] [ 0.3232087 -0.6966721 1.3476516 ] [ 0.330126 -0.7255932 0.9535248 ] [ 0.058695 -0.0952496 -0.748414 ] [ 0.0955405 0.1524935 -3.3421193 ] [ 0.3628846 -0.1462192 2.5881526 ] [ -2.0462231 0.4533848 -1.1130683 ] [ -1.3078263 -2.5244166 0.2324034 ] [ -0.4217578 -0.5317464 0.102218 ] [ -1.3618309 0.8423547 0.6955127 ] [ -0.8680406 0.3297027 -0.7066217 ] [ -0.8524208 -0.3013029 -1.2996509 ] [ -1.2371829 1.0465017 1.2601709 ] [ -0.4521759 0.2707515 0.7860421 ] [ 1.0356505 -1.1346597 -1.2913416 ] [ 0.4874164 0.3184046 2.2204496 ] [ 0.7764234 -0.5195409 0.9418272 ] [ -1.3752999 -0.8395631 -1.0742083 ] [ -1.3350386 1.0116755 -1.4092622 ] [ -1.266592 0.0670323 0.4571478 ] [ -0.6433271 0.1000021 -0.418825 ] [ -0.140602 0.0271885 1.1332729 ] [ 2.298927 0.6695442 -0.6710853 ] [ 0.9486088 -0.1469311 1.4009802 ] [ -0.2948815 -0.2372249 -0.4491161 ] [ 0.4888458 0.1716128 0.0792019 ] [ -0.653933 -0.3152161 0.2100922 ] [ 1.2220506 2.4438766 -1.2478245 ] [ 1.4450332 0.7646042 -0.4689361 ] [ 0.1279672 0.1010295 0.574068 ] [ 0.0204582 -0.6739515 -1.4160851 ] [ -0.2364307 1.3182743 -3.3936674 ] [ -0.2825697 -1.709781 4.5622895 ] [ 1.9037444 -1.0493035 0.8898518 ] [ -1.5415043 0.5488774 0.0317239 ] [ 1.6844946 -1.4815516 -0.7890082 ] [ -0.0798306 -0.0838077 -0.1588466 ] [ -0.2085778 1.525118 1.0355943 ] [ -0.8493069 -1.5380217 -1.3756624 ] [ -0.6410191 1.1054624 -0.386892 ] [ 0.715468 -0.5563861 0.8618938 ] [ 0.472245 0.6366704 0.3970706 ] [ 0.4588747 0.62412 -1.2420432 ] [ 0.4040215 -0.7895102 1.1752565 ] [ -0.0525219 1.2841094 -1.9717043 ] [ -0.0188971 0.2366056 1.806562 ] [ -0.7504593 -0.4024153 0.296166 ] [ 0.0865758 -0.526145 -2.2745221 ] [ -0.2049224 -0.8048752 1.7811454 ] [ -0.4365725 -0.4115795 0.4027993 ] [ 1.687783 -0.0447828 -0.0707198 ] [ -0.4650763 0.3203315 -0.8866257 ] [ -0.0459924 -0.0319387 0.9282731 ] [ 0.3420163 -0.1144479 0.2801435 ] [ 0.5653495 0.5007682 0.8628347 ] [ 0.1670847 0.1751519 -1.1365246 ] [ 0.1344164 0.6877491 -1.5591458 ] [ 0.1946852 0.8581075 1.7394581 ] [ 0.5242402 1.7033643 0.2764745 ] [ -0.0392147 0.6796379 -4.0503263 ] [ -0.3151157 -0.711688 4.0386265 ] [ 0.6227014 -0.3015458 -0.3371828 ] ] } "instance-id" 1 "unrelaxed-configuration-positions" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ [ 1.38471e-12 2.72297e-12 -1.8026000000000003e-11 ] [ -6.3454e-12 -5.00934e-12 2.8757e-10 ] [ -1.1774300000000001e-11 -1.53794e-11 5.34906e-10 ] [ -3.08272e-11 -9.401090000000001e-13 7.68584e-10 ] [ -1.4608200000000002e-10 2.1732200000000002e-10 1.54735e-11 ] [ -1.43053e-10 2.2519999999999998e-10 2.9372500000000004e-10 ] [ -1.52004e-10 2.12235e-10 5.703909999999999e-10 ] [ -1.38217e-10 2.4539100000000003e-10 7.73711e-10 ] [ -2.32386e-10 4.34974e-10 -3.4135300000000003e-12 ] [ -2.14732e-10 4.59913e-10 2.8545600000000003e-10 ] [ -2.58803e-10 4.49203e-10 5.223980000000001e-10 ] [ -2.53205e-10 4.45019e-10 7.97976e-10 ] [ -3.6333700000000003e-10 7.17929e-10 -4.910280000000001e-12 ] [ -3.89229e-10 6.71793e-10 2.89818e-10 ] [ -3.66413e-10 7.020150000000001e-10 5.09652e-10 ] [ -3.9278800000000003e-10 6.93366e-10 8.0512e-10 ] [ 2.45378e-10 3.0937300000000004e-11 2.91799e-11 ] [ 2.63293e-10 -9.16649e-12 2.38171e-10 ] [ 2.3029600000000001e-10 -2.01703e-11 4.97556e-10 ] [ 2.76192e-10 -2.81406e-11 7.625320000000001e-10 ] [ 1.31779e-10 2.17407e-10 -2.3038500000000002e-11 ] [ 1.52587e-10 2.23453e-10 2.9013300000000004e-10 ] [ 1.2551000000000001e-10 2.1107800000000002e-10 5.57886e-10 ] [ 1.5430800000000002e-10 1.87063e-10 7.884710000000001e-10 ] [ -1.3547500000000002e-11 4.44987e-10 2.53366e-11 ] [ 2.06692e-11 4.4119000000000006e-10 2.48107e-10 ] [ 3.96793e-12 4.80924e-10 5.07207e-10 ] [ -2.30702e-12 4.46471e-10 7.99008e-10 ] [ -1.2234300000000001e-10 6.87043e-10 1.07938e-11 ] [ -1.45159e-10 6.56532e-10 2.67083e-10 ] [ -1.48914e-10 6.71211e-10 5.58461e-10 ] [ -1.3125899999999999e-10 6.653030000000001e-10 7.82887e-10 ] [ 5.36229e-10 -2.01486e-11 7.79356e-12 ] [ 5.08432e-10 1.60103e-11 3.04183e-10 ] [ 5.04314e-10 -4.1979100000000004e-11 4.932530000000001e-10 ] [ 4.97733e-10 -1.2491700000000001e-11 7.93817e-10 ] [ 4.07742e-10 2.3290600000000004e-10 2.5320399999999998e-11 ] [ 3.79674e-10 2.43742e-10 2.78537e-10 ] [ 3.81248e-10 2.52072e-10 5.25869e-10 ] [ 4.0443e-10 1.9150400000000002e-10 8.20099e-10 ] [ 2.79101e-10 4.60985e-10 -3.9135400000000003e-13 ] [ 2.79476e-10 4.4314200000000005e-10 3.20273e-10 ] [ 2.32095e-10 4.60023e-10 5.44999e-10 ] [ 2.43436e-10 4.156e-10 8.024369999999999e-10 ] [ 1.10367e-10 7.032670000000001e-10 4.75772e-11 ] [ 1.4341200000000002e-10 6.61174e-10 2.58351e-10 ] [ 1.56081e-10 6.78949e-10 5.836990000000001e-10 ] [ 1.26983e-10 6.69138e-10 7.946570000000001e-10 ] [ 8.136939999999999e-10 -8.4966e-12 3.2920600000000004e-12 ] [ 7.94829e-10 1.66431e-11 2.8862600000000003e-10 ] [ 8.08334e-10 -1.75614e-11 5.07998e-10 ] [ 8.050710000000001e-10 -4.61084e-12 7.698470000000001e-10 ] [ 6.29462e-10 2.13237e-10 2.27677e-11 ] [ 6.59496e-10 2.1471399999999998e-10 2.68125e-10 ] [ 6.579600000000001e-10 2.22172e-10 4.97661e-10 ] [ 6.61546e-10 2.04155e-10 7.94854e-10 ] [ 5.60831e-10 4.89949e-10 2.7305600000000004e-11 ] [ 5.314260000000001e-10 4.4438500000000006e-10 2.78226e-10 ] [ 5.2365e-10 4.3873600000000005e-10 5.62938e-10 ] [ 5.34171e-10 4.2370000000000005e-10 7.77426e-10 ] [ 3.76471e-10 6.57935e-10 2.97265e-11 ] [ 3.95924e-10 6.9387e-10 3.15334e-10 ] [ 3.93889e-10 6.54727e-10 5.0212e-10 ] [ 3.94816e-10 6.64802e-10 7.824430000000001e-10 ] ] "source-value" [ [ 0.0138471 0.0272297 -0.18026 ] [ -0.063454 -0.0500934 2.8757 ] [ -0.117743 -0.153794 5.34906 ] [ -0.308272 -0.00940109 7.68584 ] [ -1.46082 2.17322 0.154735 ] [ -1.43053 2.252 2.93725 ] [ -1.52004 2.12235 5.70391 ] [ -1.38217 2.45391 7.73711 ] [ -2.32386 4.34974 -0.0341353 ] [ -2.14732 4.59913 2.85456 ] [ -2.58803 4.49203 5.22398 ] [ -2.53205 4.45019 7.97976 ] [ -3.63337 7.17929 -0.0491028 ] [ -3.89229 6.71793 2.89818 ] [ -3.66413 7.02015 5.09652 ] [ -3.92788 6.93366 8.0512 ] [ 2.45378 0.309373 0.291799 ] [ 2.63293 -0.0916649 2.38171 ] [ 2.30296 -0.201703 4.97556 ] [ 2.76192 -0.281406 7.62532 ] [ 1.31779 2.17407 -0.230385 ] [ 1.52587 2.23453 2.90133 ] [ 1.2551 2.11078 5.57886 ] [ 1.54308 1.87063 7.88471 ] [ -0.135475 4.44987 0.253366 ] [ 0.206692 4.4119 2.48107 ] [ 0.0396793 4.80924 5.07207 ] [ -0.0230702 4.46471 7.99008 ] [ -1.22343 6.87043 0.107938 ] [ -1.45159 6.56532 2.67083 ] [ -1.48914 6.71211 5.58461 ] [ -1.31259 6.65303 7.82887 ] [ 5.36229 -0.201486 0.0779356 ] [ 5.08432 0.160103 3.04183 ] [ 5.04314 -0.419791 4.93253 ] [ 4.97733 -0.124917 7.93817 ] [ 4.07742 2.32906 0.253204 ] [ 3.79674 2.43742 2.78537 ] [ 3.81248 2.52072 5.25869 ] [ 4.0443 1.91504 8.20099 ] [ 2.79101 4.60985 -0.00391354 ] [ 2.79476 4.43142 3.20273 ] [ 2.32095 4.60023 5.44999 ] [ 2.43436 4.156 8.02437 ] [ 1.10367 7.03267 0.475772 ] [ 1.43412 6.61174 2.58351 ] [ 1.56081 6.78949 5.83699 ] [ 1.26983 6.69138 7.94657 ] [ 8.13694 -0.084966 0.0329206 ] [ 7.94829 0.166431 2.88626 ] [ 8.08334 -0.175614 5.07998 ] [ 8.05071 -0.0461084 7.69847 ] [ 6.29462 2.13237 0.227677 ] [ 6.59496 2.14714 2.68125 ] [ 6.5796 2.22172 4.97661 ] [ 6.61546 2.04155 7.94854 ] [ 5.60831 4.89949 0.273056 ] [ 5.31426 4.44385 2.78226 ] [ 5.2365 4.38736 5.62938 ] [ 5.34171 4.237 7.77426 ] [ 3.76471 6.57935 0.297265 ] [ 3.95924 6.9387 3.15334 ] [ 3.93889 6.54727 5.0212 ] [ 3.94816 6.64802 7.82443 ] ] } "unrelaxed-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" -3.745589973272959e-17 "source-value" -233.78134 } }