{
    "identifier": "ark:\/88434\/mds2-4309",
    "accessLevel": "public",
    "contactPoint": {
        "hasEmail": "mailto:[email protected]",
        "fn": "Eric J. Cockayne"
    },
    "programCode": [
        "006:045"
    ],
    "landingPage": "",
    "title": "Supporting data for \"Correlation of Fe(II) spin state with Born effective charge and dielectric properties in [Fe(ptz)_6](BF_4)_2: a DFT study\"",
    "description": "This data publication provides supporting data for the paper \"Correlation of Fe(II) spin state with Born effective charge and dielectric properties in [Fe(ptz)_6](BF_4)_2: a DFT study\" by Eric Cockayne. The crystal structures and the input parameters used for the density functional theory (DFT) calculations on rhombohedral high-spin and low-spin [Fe(ptz)_6](BF_4)_2 are provided.  Outputs of the calculations are also provided: force constant matrices, phonon frequencies and eigenvectors, electronic and ionic dielectric tensors, and Born effective charge tensors for both systems.",
    "language": [
        "en"
    ],
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    "bureauCode": [
        "006:55"
    ],
    "modified": "2026-08-25 00:00:00",
    "publisher": {
        "@type": "org:Organization",
        "name": "National Institute of Standards and Technology"
    },
    "theme": [
        "Chemistry:Theoretical chemistry and modeling",
        "Physics:Condensed matter",
        "Materials:Modeling and computational material science"
    ],
    "keyword": [
        "spin-crossover systems",
        "dielectric tensor",
        "Fe(II) coordination compounds",
        "anomalous dynamical charge",
        "DFT"
    ]
}