{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.423385 0.25 ] [ 0 0.576615 0.75 ] [ 0.5 0.923385 0.25 ] [ 0.5 0.076615 0.75 ] [ 0.234202 0.802862 0.294378 ] [ 0.126783 0.290117 0.1859 ] [ 0.873217 0.290117 0.3141 ] [ 0.234202 0.197138 0.794378 ] [ 0.765798 0.197138 0.705622 ] [ 0.873217 0.709883 0.8141 ] [ 0.765798 0.802862 0.205622 ] [ 0.126783 0.709883 0.6859 ] [ 0.734202 0.302862 0.294378 ] [ 0.626783 0.790117 0.1859 ] [ 0.373217 0.790117 0.3141 ] [ 0.734202 0.697138 0.794378 ] [ 0.265798 0.697138 0.705622 ] [ 0.373217 0.209883 0.8141 ] [ 0.265798 0.302862 0.205622 ] [ 0.626783 0.209883 0.6859 ] [ 0.339652 0.912009 0.984528 ] [ 0.660348 0.087991 0.015472 ] [ 0.339652 0.087991 0.484528 ] [ 0.660348 0.912009 0.515472 ] [ 0.839652 0.412009 0.984528 ] [ 0.160348 0.587991 0.015472 ] [ 0.839652 0.587991 0.484528 ] [ 0.160348 0.412009 0.515472 ] [ 0.159397 0.895391 0.227798 ] [ 0.840603 0.104609 0.772202 ] [ 0.840603 0.895391 0.272202 ] [ 0.159397 0.104609 0.727798 ] [ 0.94014 0.807439 0.884547 ] [ 0.84475 0.276745 0.659745 ] [ 0.15525 0.723255 0.340255 ] [ 0.94014 0.192561 0.384547 ] [ 0.05986 0.807439 0.615453 ] [ 0.84475 0.723255 0.159745 ] [ 0.15525 0.276745 0.840255 ] [ 0.05986 0.192561 0.115453 ] [ 0.659397 0.395391 0.227798 ] [ 0.340603 0.604609 0.772202 ] [ 0.340603 0.395391 0.272202 ] [ 0.659397 0.604609 0.727798 ] [ 0.44014 0.307439 0.884547 ] [ 0.34475 0.776745 0.659745 ] [ 0.65525 0.223255 0.340255 ] [ 0.44014 0.692561 0.384547 ] [ 0.55986 0.307439 0.615453 ] [ 0.34475 0.223255 0.159745 ] [ 0.65525 0.776745 0.840255 ] [ 0.55986 0.692561 0.115453 ] ] } "species" { "source-value" [ "Te" "Te" "Te" "Te" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 9.85242786394 "source-unit" "angstrom" } "b" { "source-value" 11.2403646715 "source-unit" "angstrom" } "c" { "source-value" 9.24650053475 "source-unit" "angstrom" } "beta" { "source-value" 106.144213493 "source-unit" "degree" } }