{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F2dd" } "basis-atom-coordinates" { "source-value" [ [ 0.500758 0.5 0 ] [ 0.750758 0.75 0.25 ] [ 0.500758 0 0.5 ] [ 0.750758 0.25 0.75 ] [ 0.000758 0 0 ] [ 0.250758 0.25 0.25 ] [ 0.000758 0.5 0.5 ] [ 0.250758 0.75 0.75 ] [ 0.110538 0.885893 0.380117 ] [ 0.610538 0.114107 0.119883 ] [ 0.360538 0.635893 0.369883 ] [ 0.360538 0.864107 0.130117 ] [ 0.110538 0.385893 0.880117 ] [ 0.610538 0.614107 0.619883 ] [ 0.360538 0.135893 0.869883 ] [ 0.360538 0.364107 0.630117 ] [ 0.610538 0.385893 0.380117 ] [ 0.110538 0.614107 0.119883 ] [ 0.860538 0.135893 0.369883 ] [ 0.860538 0.364107 0.130117 ] [ 0.610538 0.885893 0.880117 ] [ 0.110538 0.114107 0.619883 ] [ 0.860538 0.635893 0.869883 ] [ 0.860538 0.864107 0.630117 ] [ 0.745987 0.750397 0.042214 ] [ 0.495987 0.500397 0.207786 ] [ 0.745987 0.749603 0.457786 ] [ 0.495987 0.999603 0.292214 ] [ 0.745987 0.250397 0.542214 ] [ 0.495987 0.000397 0.707786 ] [ 0.745987 0.249603 0.957786 ] [ 0.495987 0.499603 0.792214 ] [ 0.245987 0.250397 0.042214 ] [ 0.995987 0.000397 0.207786 ] [ 0.245987 0.249603 0.457786 ] [ 0.995987 0.499603 0.292214 ] [ 0.245987 0.750397 0.542214 ] [ 0.995987 0.500397 0.707786 ] [ 0.245987 0.749603 0.957786 ] [ 0.995987 0.999603 0.792214 ] [ 0.915303 0.764043 0.400817 ] [ 0.243793 0.749045 0.165434 ] [ 0.476948 0.104871 0.234258 ] [ 0.665303 0.485957 0.150817 ] [ 0.580955 0.737675 0.398261 ] [ 0.763996 0.142077 0.01374 ] [ 0.493793 0.999045 0.084566 ] [ 0.243793 0.750955 0.334566 ] [ 0.493793 0.500955 0.415434 ] [ 0.330955 0.987675 0.351739 ] [ 0.915303 0.735957 0.099183 ] [ 0.830955 0.012325 0.148261 ] [ 0.580955 0.762325 0.101739 ] [ 0.513996 0.892077 0.23626 ] [ 0.263996 0.857923 0.48626 ] [ 0.513996 0.607923 0.26374 ] [ 0.226948 0.645129 0.484258 ] [ 0.476948 0.395129 0.265742 ] [ 0.165303 0.514043 0.349183 ] [ 0.726948 0.354871 0.015742 ] [ 0.915303 0.264043 0.900817 ] [ 0.243793 0.249045 0.665434 ] [ 0.476948 0.604871 0.734258 ] [ 0.665303 0.985957 0.650817 ] [ 0.580955 0.237675 0.898261 ] [ 0.763996 0.642077 0.51374 ] [ 0.493793 0.499045 0.584566 ] [ 0.243793 0.250955 0.834566 ] [ 0.493793 0.000955 0.915434 ] [ 0.330955 0.487675 0.851739 ] [ 0.915303 0.235957 0.599183 ] [ 0.830955 0.512325 0.648261 ] [ 0.580955 0.262325 0.601739 ] [ 0.513996 0.392077 0.73626 ] [ 0.263996 0.357923 0.98626 ] [ 0.513996 0.107923 0.76374 ] [ 0.226948 0.145129 0.984258 ] [ 0.476948 0.895129 0.765742 ] [ 0.165303 0.014043 0.849183 ] [ 0.726948 0.854871 0.515742 ] [ 0.415303 0.264043 0.400817 ] [ 0.743793 0.249045 0.165434 ] [ 0.976948 0.604871 0.234258 ] [ 0.165303 0.985957 0.150817 ] [ 0.080955 0.237675 0.398261 ] [ 0.263996 0.642077 0.01374 ] [ 0.993793 0.499045 0.084566 ] [ 0.743793 0.250955 0.334566 ] [ 0.993793 0.000955 0.415434 ] [ 0.830955 0.487675 0.351739 ] [ 0.415303 0.235957 0.099183 ] [ 0.330955 0.512325 0.148261 ] [ 0.080955 0.262325 0.101739 ] [ 0.013996 0.392077 0.23626 ] [ 0.763996 0.357923 0.48626 ] [ 0.013996 0.107923 0.26374 ] [ 0.726948 0.145129 0.484258 ] [ 0.976948 0.895129 0.265742 ] [ 0.665303 0.014043 0.349183 ] [ 0.226948 0.854871 0.015742 ] [ 0.415303 0.764043 0.900817 ] [ 0.743793 0.749045 0.665434 ] [ 0.976948 0.104871 0.734258 ] [ 0.165303 0.485957 0.650817 ] [ 0.080955 0.737675 0.898261 ] [ 0.263996 0.142077 0.51374 ] [ 0.993793 0.999045 0.584566 ] [ 0.743793 0.750955 0.834566 ] [ 0.993793 0.500955 0.915434 ] [ 0.830955 0.987675 0.851739 ] [ 0.415303 0.735957 0.599183 ] [ 0.330955 0.012325 0.648261 ] [ 0.080955 0.762325 0.601739 ] [ 0.013996 0.892077 0.73626 ] [ 0.763996 0.857923 0.98626 ] [ 0.013996 0.607923 0.76374 ] [ 0.726948 0.645129 0.984258 ] [ 0.976948 0.395129 0.765742 ] [ 0.665303 0.514043 0.849183 ] [ 0.226948 0.354871 0.515742 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 7.30700284381 "source-unit" "angstrom" } "b" { "source-value" 11.77612372 "source-unit" "angstrom" } "c" { "source-value" 16.0682071628 "source-unit" "angstrom" } }