{ "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" [ 10.5985 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.17442 9.21161 0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0.42609 -0.00977198 10.5161 ] } "unrelaxed-configuration-positions" { "source-unit" "angstrom" "source-value" [ [ 0.0409135 0.0270498 -0.0137109 ] [ 0.0697032 0.0175591 2.25284 ] [ 0.277505 -0.17655 5.24147 ] [ 0.283837 0.183165 7.92422 ] [ -1.38584 2.22006 0.0637636 ] [ -1.44165 2.25941 2.39012 ] [ -1.12736 2.34287 5.18637 ] [ -1.05492 2.38642 7.64414 ] [ -2.59134 4.6557 0.203448 ] [ -2.92772 4.47634 2.70551 ] [ -2.1375 4.93704 5.12675 ] [ -2.13046 4.8652 8.11526 ] [ -3.99004 6.85303 -0.133988 ] [ -3.78891 6.91411 2.6135 ] [ -3.6247 7.07187 5.21436 ] [ -3.62522 6.9389 7.2731 ] [ 2.63698 -0.0276547 -0.331699 ] [ 2.96361 0.0445678 2.72422 ] [ 3.0463 0.19871 4.77384 ] [ 2.79404 0.0142487 7.659 ] [ 1.71679 2.36175 -0.129159 ] [ 1.43066 2.72908 2.58833 ] [ 1.51704 2.30626 5.09185 ] [ 1.70853 2.34379 7.42423 ] [ -0.0364367 4.65665 0.0585864 ] [ 0.0533651 4.69525 2.74201 ] [ 0.0881708 4.77505 4.97833 ] [ 0.137284 4.47206 7.85719 ] [ -1.37326 7.01402 0.0996914 ] [ -0.842078 7.04042 2.52433 ] [ -1.13498 6.88054 5.16228 ] [ -0.949151 6.937 7.79374 ] [ 5.27744 -0.162719 0.0778446 ] [ 5.20808 -0.151178 2.28577 ] [ 5.48132 -0.133552 5.25721 ] [ 5.82526 -0.10526 7.32915 ] [ 3.92699 2.1966 -0.074901 ] [ 4.22855 2.14096 2.19375 ] [ 4.22017 2.35458 5.06192 ] [ 4.1739 2.27154 7.91774 ] [ 2.73094 4.26896 0.00598178 ] [ 2.86015 4.46897 2.37159 ] [ 2.89736 4.58166 5.13349 ] [ 2.93322 4.58862 7.59919 ] [ 1.45551 6.80239 0.0908878 ] [ 1.44936 6.84223 2.17558 ] [ 1.60997 6.77704 5.13725 ] [ 1.38958 6.77665 7.18225 ] [ 7.98923 -0.115709 0.19275 ] [ 8.00431 -0.0739984 2.34674 ] [ 7.97935 0.183172 5.09188 ] [ 8.28623 -0.14939 7.49211 ] [ 6.65857 2.20273 -0.375537 ] [ 6.66397 2.21593 2.22235 ] [ 6.42619 1.91796 4.90976 ] [ 6.79927 2.23613 7.1125 ] [ 5.37298 4.30803 -0.158896 ] [ 5.30982 4.45782 2.40261 ] [ 5.33833 4.33365 5.26997 ] [ 5.4853 4.82883 7.81351 ] [ 3.89373 6.64187 -0.641858 ] [ 4.11705 6.87282 2.36072 ] [ 4.20715 6.86242 4.90565 ] [ 4.28423 6.87173 7.49915 ] ] } "unrelaxed-configuration-forces" { "source-unit" "eV/angstrom" "source-value" [ [ -0.050116 0.063028 -1.80947 ] [ 0.040348 -0.039151 1.878495 ] [ -0.686162 1.161317 -0.037504 ] [ -0.034337 -0.130886 -0.42871 ] [ 0.124827 0.287484 -1.275667 ] [ 0.732364 0.120289 1.270086 ] [ 0.248677 -0.018525 -0.425852 ] [ -0.614768 -0.685384 0.219138 ] [ -0.126866 0.101451 -0.548571 ] [ 1.015943 0.345255 0.140193 ] [ -3.225285 -2.847057 0.09211 ] [ -1.6669 -0.156141 -0.136886 ] [ -0.030641 0.056395 0.402853 ] [ -0.161155 0.130062 -0.535131 ] [ 0.133437 -0.329507 -4.910319 ] [ -0.312964 -0.280431 5.283595 ] [ -0.349475 -0.14297 -0.40218 ] [ -1.995239 -0.364101 -4.593699 ] [ -0.598552 0.091602 5.143629 ] [ 0.705309 -0.283111 0.421912 ] [ -4.028928 -2.04366 0.0073 ] [ -0.616998 -2.090232 -0.237853 ] [ -0.427997 -0.00854 -0.972474 ] [ -0.352433 0.045159 1.2035 ] [ 0.00871 -0.113698 -0.698063 ] [ -0.340849 -0.160768 -2.16369 ] [ 2.180404 -0.922593 1.615619 ] [ 1.804218 0.270303 0.203838 ] [ -0.085413 -0.574033 -0.536086 ] [ -2.466491 -1.761093 0.765914 ] [ 1.032482 2.615439 -0.208502 ] [ -0.200507 0.701749 0.081347 ] [ 0.446096 0.323709 -2.480112 ] [ 2.29578 1.685625 1.618733 ] [ -1.311344 -1.37805 -3.672461 ] [ -0.137229 0.559205 4.363759 ] [ 2.2483 -0.837756 -1.411915 ] [ -0.447683 0.350043 1.813255 ] [ -1.98494 -0.810352 -0.009433 ] [ 0.438871 -0.141231 -0.571943 ] [ 0.757598 3.45185 -0.682382 ] [ 0.46145 1.517434 0.705349 ] [ -0.437039 -0.169795 -0.353916 ] [ -0.153029 0.134444 0.377113 ] [ -0.082718 -0.128382 -4.313145 ] [ 1.542236 -0.331671 4.381266 ] [ 0.567965 0.28731 -4.918549 ] [ 0.285079 -0.702483 5.045731 ] [ 0.098497 -0.07694 -3.322465 ] [ -0.017098 -0.077562 3.374882 ] [ 1.601476 -1.01826 -0.63953 ] [ 0.115365 0.285636 0.280189 ] [ 0.390566 -0.403054 0.240706 ] [ 0.144245 -0.271123 0.42523 ] [ 1.441859 1.696977 -2.306868 ] [ 0.409146 0.558956 2.471863 ] [ -0.09203 0.764983 -0.172475 ] [ -0.272159 0.452834 0.143193 ] [ 1.067557 1.719128 -0.19273 ] [ 0.77957 -1.290982 -0.17589 ] [ -0.088119 0.21099 1.239448 ] [ 0.456954 -0.068811 0.439348 ] [ 0.00117 0.052558 -0.227275 ] [ -0.181033 0.617118 -0.277849 ] ] } "unrelaxed-potential-energy" { "source-unit" "eV" "source-value" -254.220619 } }