{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.654818 0.004996 0.09131 ] [ 0.154818 0.495004 0.90869 ] [ 0.345182 0.504996 0.40869 ] [ 0.845182 0.995004 0.59131 ] [ 0.345182 0.995004 0.90869 ] [ 0.845182 0.504996 0.09131 ] [ 0.654818 0.495004 0.59131 ] [ 0.154818 0.004996 0.40869 ] [ 0.498855 0.156278 0.287715 ] [ 0.998855 0.343722 0.712285 ] [ 0.501145 0.656278 0.212285 ] [ 0.001145 0.843722 0.787715 ] [ 0.501145 0.843722 0.712285 ] [ 0.001145 0.656278 0.287715 ] [ 0.498855 0.343722 0.787715 ] [ 0.998855 0.156278 0.212285 ] [ 0.683186 0.908802 0.416665 ] [ 0.183186 0.591198 0.583335 ] [ 0.316814 0.408802 0.083335 ] [ 0.816814 0.091198 0.916665 ] [ 0.316814 0.091198 0.583335 ] [ 0.816814 0.408802 0.416665 ] [ 0.683186 0.591198 0.916665 ] [ 0.183186 0.908802 0.083335 ] [ 0.950432 0.794312 0.971529 ] [ 0.450432 0.705688 0.028471 ] [ 0.049568 0.294312 0.528471 ] [ 0.549568 0.205688 0.471529 ] [ 0.049568 0.205688 0.028471 ] [ 0.549568 0.294312 0.971529 ] [ 0.950432 0.705688 0.471529 ] [ 0.450432 0.794312 0.528471 ] [ 0.751024 0.403517 0.261973 ] [ 0.251024 0.096483 0.738027 ] [ 0.248976 0.903517 0.238027 ] [ 0.748976 0.596483 0.761973 ] [ 0.248976 0.596483 0.738027 ] [ 0.748976 0.903517 0.261973 ] [ 0.751024 0.096483 0.761973 ] [ 0.251024 0.403517 0.238027 ] [ 0.65552 0.306971 0.310776 ] [ 0.15552 0.193029 0.689224 ] [ 0.34448 0.806971 0.189224 ] [ 0.84448 0.693029 0.810776 ] [ 0.34448 0.693029 0.689224 ] [ 0.84448 0.806971 0.310776 ] [ 0.65552 0.193029 0.810776 ] [ 0.15552 0.306971 0.189224 ] [ 0.664415 0.505578 0.2114 ] [ 0.164415 0.994422 0.7886 ] [ 0.335585 0.005578 0.2886 ] [ 0.835585 0.494422 0.7114 ] [ 0.335585 0.494422 0.7886 ] [ 0.835585 0.005578 0.2114 ] [ 0.664415 0.994422 0.7114 ] [ 0.164415 0.505578 0.2886 ] [ 0.029848 0.779047 0.044984 ] [ 0.529848 0.720953 0.955016 ] [ 0.970152 0.279047 0.455016 ] [ 0.470152 0.220953 0.544984 ] [ 0.970152 0.220953 0.955016 ] [ 0.470152 0.279047 0.044984 ] [ 0.029848 0.720953 0.544984 ] [ 0.529848 0.779047 0.455016 ] [ 0.849039 0.491895 0.317221 ] [ 0.349039 0.008105 0.682779 ] [ 0.150961 0.991895 0.182779 ] [ 0.531037 0.147709 0.201235 ] [ 0.650961 0.508105 0.817221 ] [ 0.650961 0.991895 0.317221 ] [ 0.849039 0.008105 0.817221 ] [ 0.349039 0.491895 0.182779 ] [ 0.881322 0.638494 0.959948 ] [ 0.381322 0.861506 0.040052 ] [ 0.118678 0.138494 0.540052 ] [ 0.618678 0.361506 0.459948 ] [ 0.118678 0.361506 0.040052 ] [ 0.618678 0.138494 0.959948 ] [ 0.881322 0.861506 0.459948 ] [ 0.381322 0.638494 0.540052 ] [ 0.059064 0.671955 0.409184 ] [ 0.559064 0.828045 0.590816 ] [ 0.940936 0.171955 0.090816 ] [ 0.440936 0.328045 0.909184 ] [ 0.940936 0.328045 0.590816 ] [ 0.440936 0.171955 0.409184 ] [ 0.059064 0.828045 0.909184 ] [ 0.559064 0.671955 0.090816 ] [ 0.149935 0.817007 0.290221 ] [ 0.649935 0.682993 0.709779 ] [ 0.850065 0.317007 0.209779 ] [ 0.350065 0.182993 0.790221 ] [ 0.850065 0.182993 0.709779 ] [ 0.350065 0.317007 0.290221 ] [ 0.149935 0.682993 0.790221 ] [ 0.649935 0.817007 0.209779 ] [ 0.325821 0.909755 0.523579 ] [ 0.825821 0.590245 0.476421 ] [ 0.674179 0.409755 0.976421 ] [ 0.174179 0.090245 0.023579 ] [ 0.674179 0.090245 0.476421 ] [ 0.174179 0.409755 0.523579 ] [ 0.325821 0.590245 0.023579 ] [ 0.825821 0.909755 0.976421 ] [ 0.031037 0.147709 0.298765 ] [ 0.531037 0.352291 0.701235 ] [ 0.968963 0.647709 0.201235 ] [ 0.468963 0.852291 0.798765 ] [ 0.968963 0.852291 0.701235 ] [ 0.468963 0.647709 0.298765 ] [ 0.031037 0.352291 0.798765 ] [ 0.150961 0.508105 0.682779 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "V" "V" "V" "V" "V" "V" "V" "V" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.00728171 "source-unit" "angstrom" } "b" { "source-value" 9.19036227 "source-unit" "angstrom" } "c" { "source-value" 18.73567279 "source-unit" "angstrom" } }