{
    "workflow": {
        "functional": "dft",
        "task": "singlepoint",
        "converge": true,
        "fix_spin_contamination": false,
        "pseudo_library": "SG15/1.0/PBE/SR"
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    "engine": {
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    "convergence": {
        "observable": "homo energy",
        "threshold": "0.01 eV",
        "variables": [
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            "celldm1"
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    "atoms": {
        "atomic_positions": {
            "units": "angstrom",
            "positions": [
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        "cell_parameters": {
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            "units": "angstrom",
            "vectors": [
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    "calculator_parameters": {
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}