{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-4n2" } "basis-atom-coordinates" { "source-value" [ [ 0.947322 0.700567 0.397793 ] [ 0.552678 0.200567 0.897793 ] [ 0.700567 0.052678 0.602207 ] [ 0.200567 0.447322 0.102207 ] [ 0.447322 0.799433 0.897793 ] [ 0.299433 0.947322 0.602207 ] [ 0.052678 0.299433 0.397793 ] [ 0.799433 0.552678 0.102207 ] [ 0.085071 0.085431 0.073654 ] [ 0.914929 0.914569 0.073654 ] [ 0.585431 0.585071 0.426346 ] [ 0.585071 0.414569 0.573654 ] [ 0.414929 0.585431 0.573654 ] [ 0.414569 0.414929 0.426346 ] [ 0.914569 0.085071 0.926346 ] [ 0.085431 0.914929 0.926346 ] [ 0.066765 0.789276 0.835371 ] [ 0.433235 0.289276 0.335371 ] [ 0.657023 0.649803 0.563263 ] [ 0.210724 0.066765 0.164629 ] [ 0.566765 0.710724 0.335371 ] [ 0.933235 0.210724 0.835371 ] [ 0.350197 0.657023 0.436737 ] [ 0.157023 0.850197 0.063263 ] [ 0.842977 0.149803 0.063263 ] [ 0.649803 0.342977 0.436737 ] [ 0.789276 0.933235 0.164629 ] [ 0.289276 0.566765 0.664629 ] [ 0.149803 0.157023 0.936737 ] [ 0.850197 0.842977 0.936737 ] [ 0.710724 0.433235 0.664629 ] [ 0.342977 0.350197 0.563263 ] [ 0.700672 0.688135 0.651506 ] [ 0.555348 0.789661 0.288374 ] [ 0.311865 0.700672 0.348494 ] [ 0.789661 0.444652 0.711626 ] [ 0.944652 0.289661 0.788374 ] [ 0.299328 0.311865 0.651506 ] [ 0.289661 0.055348 0.211626 ] [ 0.188135 0.200672 0.848494 ] [ 0.444652 0.210339 0.288374 ] [ 0.710339 0.944652 0.211626 ] [ 0.688135 0.299328 0.348494 ] [ 0.210339 0.555348 0.711626 ] [ 0.055348 0.710339 0.788374 ] [ 0.811865 0.799328 0.848494 ] [ 0.200672 0.811865 0.151506 ] [ 0.799328 0.188135 0.151506 ] [ 0.405817 0.905817 0.75 ] [ 0.400634 0.894742 0.028474 ] [ 0.987068 0.801795 0.523746 ] [ 0 0 0.786976 ] [ 0.017785 0.2191 0.237733 ] [ 0.2809 0.482215 0.262267 ] [ 0.5 0.5 0.286976 ] [ 0.982215 0.7809 0.237733 ] [ 0.076289 0.639179 0.39164 ] [ 0.394742 0.900634 0.471526 ] [ 0.75289 0.186375 0.618354 ] [ 0.639179 0.923711 0.60836 ] [ 0.24711 0.813625 0.618354 ] [ 0.594183 0.094183 0.75 ] [ 0.813625 0.75289 0.381646 ] [ 0.860821 0.423711 0.10836 ] [ 0.7809 0.017785 0.762267 ] [ 0.905817 0.594183 0.25 ] [ 0.094183 0.405817 0.25 ] [ 0.198205 0.987068 0.476254 ] [ 0.487068 0.698205 0.023746 ] [ 0.605258 0.099366 0.471526 ] [ 0.186375 0.24711 0.381646 ] [ 0.360821 0.076289 0.60836 ] [ 0 0 0.213024 ] [ 0.2191 0.982215 0.762267 ] [ 0.139179 0.576289 0.10836 ] [ 0.698205 0.512932 0.976254 ] [ 0.301795 0.487068 0.976254 ] [ 0.25289 0.313625 0.118354 ] [ 0.894742 0.599366 0.971526 ] [ 0.105258 0.400634 0.971526 ] [ 0.099366 0.394742 0.528474 ] [ 0.801795 0.012932 0.476254 ] [ 0.423711 0.139179 0.89164 ] [ 0.599366 0.105258 0.028474 ] [ 0.512932 0.301795 0.023746 ] [ 0.576289 0.860821 0.89164 ] [ 0.686375 0.25289 0.881646 ] [ 0.313625 0.74711 0.881646 ] [ 0.482215 0.7191 0.737733 ] [ 0.7191 0.517785 0.262267 ] [ 0.012932 0.198205 0.523746 ] [ 0.517785 0.2809 0.737733 ] [ 0.74711 0.686375 0.118354 ] [ 0.5 0.5 0.713024 ] [ 0.900634 0.605258 0.528474 ] [ 0.923711 0.360821 0.39164 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.23311255 "source-unit" "angstrom" } "c" { "source-value" 9.73898328 "source-unit" "angstrom" } }