{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.344336 0.33881 0.977095 ] [ 0.705099 0.704454 0.886245 ] [ 0.068605 0.068328 0.795297 ] [ 0.024299 0.021275 0.931773 ] [ 0.387122 0.385848 0.840817 ] [ 0.43157 0.432447 0.704355 ] [ 0.750844 0.749479 0.74986 ] [ 0.791071 0.797673 0.614339 ] [ 0.157575 0.160332 0.523222 ] [ 0.113419 0.114106 0.659129 ] [ 0.522 0.5234 0.432389 ] [ 0.473002 0.479841 0.568647 ] [ 0.840461 0.840487 0.477798 ] [ 0.89063 0.884064 0.342397 ] [ 0.205554 0.203301 0.387124 ] [ 0.246019 0.25355 0.24838 ] [ 0.572975 0.564203 0.296796 ] [ 0.611915 0.615244 0.158282 ] [ 0.979852 0.976985 0.067517 ] [ 0.927447 0.9343 0.202905 ] [ 0.295665 0.295204 0.112948 ] [ 0.663562 0.654412 0.022424 ] [ 0.502269 0.045936 0.930312 ] [ 0.843113 0.317717 0.978869 ] [ 0.508562 0.52318 0.931829 ] [ 0.3273 0.839488 0.976998 ] [ 0.865515 0.409297 0.839433 ] [ 0.204353 0.683237 0.887865 ] [ 0.872163 0.886786 0.840936 ] [ 0.690876 0.205002 0.886415 ] [ 0.568055 0.046538 0.796988 ] [ 0.229592 0.772207 0.748587 ] [ 0.235596 0.250614 0.750082 ] [ 0.054188 0.568849 0.795518 ] [ 0.591822 0.13862 0.65763 ] [ 0.931792 0.409571 0.706124 ] [ 0.597161 0.615416 0.659265 ] [ 0.417927 0.932073 0.704615 ] [ 0.956347 0.506903 0.567139 ] [ 0.293144 0.774445 0.614859 ] [ 0.657926 0.673025 0.524581 ] [ 0.957606 0.972636 0.566999 ] [ 0.782768 0.294665 0.613264 ] [ 0.319716 0.870052 0.47629 ] [ 0.659562 0.141594 0.524672 ] [ 0.021779 0.036381 0.433758 ] [ 0.321367 0.334598 0.476368 ] [ 0.163917 0.657026 0.522255 ] [ 0.683917 0.233309 0.385375 ] [ 0.023657 0.504941 0.433925 ] [ 0.58798 0.058478 0.293745 ] [ 0.386247 0.399699 0.342693 ] [ 0.685562 0.697973 0.385457 ] [ 0.528487 0.020424 0.43136 ] [ 0.388305 0.868139 0.342858 ] [ 0.061058 0.585481 0.29386 ] [ 0.755786 0.757242 0.251391 ] [ 0.063221 0.060352 0.293988 ] [ 0.890333 0.385134 0.340151 ] [ 0.757907 0.232494 0.251515 ] [ 0.411248 0.957267 0.204054 ] [ 0.112982 0.128741 0.161272 ] [ 0.412882 0.428064 0.204116 ] [ 0.229894 0.759649 0.251957 ] [ 0.114935 0.593719 0.161451 ] [ 0.776617 0.320357 0.113017 ] [ 0.478252 0.491846 0.070427 ] [ 0.777159 0.790451 0.113121 ] [ 0.615754 0.11274 0.159332 ] [ 0.4806 0.955532 0.070693 ] [ 0.138271 0.681692 0.021432 ] [ 0.142368 0.15952 0.023212 ] [ 0.979292 0.476626 0.068457 ] [ 0.016143 0.997836 0.000005 ] [ 0.378235 0.362099 0.90899 ] [ 0.741259 0.726783 0.818063 ] [ 0.468074 0.454423 0.636022 ] [ 0.828624 0.813222 0.544205 ] [ 0.104443 0.091093 0.727136 ] [ 0.558322 0.539566 0.362583 ] [ 0.909024 0.909144 0.27264 ] [ 0.284181 0.267165 0.181731 ] [ 0.194009 0.175996 0.453567 ] [ 0.648896 0.630571 0.090719 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.07750502 "source-unit" "angstrom" } "b" { "source-value" 5.09201381 "source-unit" "angstrom" } "c" { "source-value" 46.33409671 "source-unit" "angstrom" } "alpha" { "source-value" 86.86496212 "source-unit" "degree" } "beta" { "source-value" 87.78182223 "source-unit" "degree" } "gamma" { "source-value" 60.73649084 "source-unit" "degree" } }