{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.752263 0.995777 0.262618 ] [ 0.747737 0.495777 0.237382 ] [ 0.747737 0.004223 0.762618 ] [ 0.752263 0.504223 0.737382 ] [ 0.247737 0.004223 0.737382 ] [ 0.252263 0.504223 0.762618 ] [ 0.252263 0.995777 0.237382 ] [ 0.247737 0.495777 0.262618 ] [ 0.878679 0.716663 0.394276 ] [ 0.621321 0.216663 0.105724 ] [ 0.621321 0.283337 0.894276 ] [ 0.878679 0.783337 0.605724 ] [ 0.121321 0.283337 0.605724 ] [ 0.378679 0.783337 0.894276 ] [ 0.378679 0.716663 0.105724 ] [ 0.121321 0.216663 0.394276 ] [ 0.951949 0.510905 0.091498 ] [ 0.548051 0.010905 0.408502 ] [ 0.548051 0.489095 0.591498 ] [ 0.951949 0.989095 0.908502 ] [ 0.048051 0.489095 0.908502 ] [ 0.451949 0.989095 0.591498 ] [ 0.451949 0.510905 0.408502 ] [ 0.048051 0.010905 0.091498 ] [ 0.975964 0.67218 0.077871 ] [ 0.524036 0.17218 0.422129 ] [ 0.524036 0.32782 0.577871 ] [ 0.975964 0.82782 0.922129 ] [ 0.024036 0.32782 0.922129 ] [ 0.475964 0.82782 0.577871 ] [ 0.475964 0.67218 0.422129 ] [ 0.024036 0.17218 0.077871 ] [ 0.869395 0.751716 0.150734 ] [ 0.630605 0.251716 0.349266 ] [ 0.630605 0.248284 0.650734 ] [ 0.869395 0.748284 0.849266 ] [ 0.130605 0.248284 0.849266 ] [ 0.369395 0.748284 0.650734 ] [ 0.369395 0.751716 0.349266 ] [ 0.130605 0.251716 0.150734 ] [ 0.735985 0.481593 0.049778 ] [ 0.764015 0.981593 0.450222 ] [ 0.764015 0.518407 0.549778 ] [ 0.735985 0.018407 0.950222 ] [ 0.264015 0.518407 0.950222 ] [ 0.235985 0.018407 0.549778 ] [ 0.235985 0.481593 0.450222 ] [ 0.264015 0.981593 0.049778 ] [ 0.027007 0.748952 0.228896 ] [ 0.472993 0.248952 0.271104 ] [ 0.472993 0.251048 0.728896 ] [ 0.027007 0.751048 0.771104 ] [ 0.972993 0.251048 0.771104 ] [ 0.527007 0.751048 0.728896 ] [ 0.527007 0.748952 0.271104 ] [ 0.972993 0.248952 0.228896 ] [ 0.718063 0.562589 0.99826 ] [ 0.781937 0.062589 0.50174 ] [ 0.781937 0.437411 0.49826 ] [ 0.718063 0.937411 0.00174 ] [ 0.281937 0.437411 0.00174 ] [ 0.218063 0.937411 0.49826 ] [ 0.218063 0.562589 0.50174 ] [ 0.281937 0.062589 0.99826 ] [ 0.640244 0.49259 0.106473 ] [ 0.859756 0.99259 0.393527 ] [ 0.859756 0.50741 0.606473 ] [ 0.640244 0.00741 0.893527 ] [ 0.359756 0.50741 0.893527 ] [ 0.140244 0.00741 0.606473 ] [ 0.140244 0.49259 0.393527 ] [ 0.359756 0.99259 0.106473 ] [ 0.755087 0.369864 0.026839 ] [ 0.744913 0.869864 0.473161 ] [ 0.744913 0.630136 0.526839 ] [ 0.755087 0.130136 0.973161 ] [ 0.244913 0.630136 0.973161 ] [ 0.255087 0.130136 0.526839 ] [ 0.255087 0.369864 0.473161 ] [ 0.244913 0.869864 0.026839 ] [ 0.167127 0.767274 0.197968 ] [ 0.332873 0.267274 0.302032 ] [ 0.332873 0.232726 0.697968 ] [ 0.167127 0.732726 0.802032 ] [ 0.832873 0.232726 0.802032 ] [ 0.667127 0.732726 0.697968 ] [ 0.667127 0.767274 0.302032 ] [ 0.832873 0.267274 0.197968 ] [ 0.012389 0.64139 0.259628 ] [ 0.487611 0.14139 0.240372 ] [ 0.487611 0.35861 0.759628 ] [ 0.012389 0.85861 0.740372 ] [ 0.987611 0.35861 0.740372 ] [ 0.512389 0.85861 0.759628 ] [ 0.512389 0.64139 0.240372 ] [ 0.987611 0.14139 0.259628 ] [ 0.978412 0.838703 0.270229 ] [ 0.521588 0.338703 0.229771 ] [ 0.521588 0.161297 0.770229 ] [ 0.978412 0.661297 0.729771 ] [ 0.021588 0.161297 0.729771 ] [ 0.478412 0.661297 0.770229 ] [ 0.478412 0.838703 0.229771 ] [ 0.021588 0.338703 0.270229 ] [ 0.662494 0.995765 0.130567 ] [ 0.837506 0.495765 0.369433 ] [ 0.837506 0.004235 0.630567 ] [ 0.662494 0.504235 0.869433 ] [ 0.337506 0.004235 0.869433 ] [ 0.162494 0.504235 0.630567 ] [ 0.162494 0.995765 0.369433 ] [ 0.337506 0.495765 0.130567 ] [ 0.570691 0.75 0 ] [ 0.929309 0.25 0.5 ] [ 0.429309 0.25 0 ] [ 0.070691 0.75 0.5 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.30862969 "source-unit" "angstrom" } "b" { "source-value" 12.34119608 "source-unit" "angstrom" } "c" { "source-value" 20.47145431 "source-unit" "angstrom" } }